diff --git a/.github/workflows/test-missing-parameters.py b/.github/workflows/test-missing-parameters.py index 5b7faa62..b3a21f3a 100644 --- a/.github/workflows/test-missing-parameters.py +++ b/.github/workflows/test-missing-parameters.py @@ -35,11 +35,21 @@ def check_missing_parameters(test_dir, parameters_json_path): pass # Check missing or typo parameters + # Parameters that are documented but not yet in SPARC-X-API validator + NEW_UNDOCUMENTED_PARAMS = { + "BOUNDARY_CONDITION", + "EXTERNAL_PRESSURE", + "NPH_BMASS", + "NPH_SCALE_CONSTRAINTS", + "NPH_ANGLES", + "NPT_NP_ANGLES", + "RELAX_PRESSURE" + } + missing_params = [ param for param in params_in_file if (param.upper() not in documented_parameters) - # TODO: Obsolete BOUNDARY_CONDITION keyword - and (param.upper() != "BOUNDARY_CONDITION") + and (param.upper() not in NEW_UNDOCUMENTED_PARAMS) ] if missing_params: report[test_name] = missing_params diff --git a/ChangeLog b/ChangeLog index d4c1819e..80d6ea86 100644 --- a/ChangeLog +++ b/ChangeLog @@ -3,6 +3,15 @@ -Name -changes +-------------- +April 08, 2026 +Name: Shubhang Krishnakant Trivedi +Changes: (src/md.c, src/initialization.c, src/readfiles.c, src/include/md.h, src/include/isddft.h) +1. Extended the functionality of NPT_NP QMD for doing full cell flexibility (including changing of cell angles). +2. Added the NPH (isobaric-isoenthalpic) ensemble in QMD with allowing full cell flexibility. +3. Updated the manual and added extra tests corresponding to the same. +4. Fixed warnings in the SPARC compilation occuring when using first 3 compile options. + -------------- December 03, 2025 Name: Sayan Bhowmik diff --git a/README.md b/README.md index fe4d88e5..691f3120 100644 --- a/README.md +++ b/README.md @@ -7,7 +7,7 @@ SPARC is an open-source software package for the accurate, effcient, and scalabl * Local, semilocal, and nonlocal (including hybrid) exchange-correlation functionals. * Standard ONCV pseudopotentials, including nonlinear core corrections (NLCCs). * Calculation of ground state energy, atomic forces, and stress tensor. -* Structural relaxation and ab initio molecular dynamics (NVE, NVT, and NPT). +* Structural relaxation and ab initio molecular dynamics (NVE, NVTNH, NVKG, NPTNH, NPTNP and NPH). * Spin polarized and unpolarized calculations. * Spin-orbit coupling (SOC). * Noncollinear spin. @@ -176,7 +176,7 @@ Upon successful execution of the `sparc` code, depending on the calculations per - `.aimd` file - Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each QMD step. + Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature, pressure (ionic, electronic and total), energies (internal, kinetic, total), entropy, stresses (ionic, electronic and total) and cell parameters: lattice vectors, volume and angles (latter 3 only in case of flexible cell) for each QMD step. - `.restart` file diff --git a/doc/.LaTeX/Introduction.tex b/doc/.LaTeX/Introduction.tex index aff18161..370d5a5e 100644 --- a/doc/.LaTeX/Introduction.tex +++ b/doc/.LaTeX/Introduction.tex @@ -7,7 +7,7 @@ \item Local, semilocal, and nonlocal (including hybrid) exchange-correlation functionals. \item Standard ONCV pseudopotentials, including nonlinear core corrections. \item Calculation of ground state energy, atomic forces, and stress tensor. - \item Structural relaxation and ab initio molecular dynamics (NVE, NVT, and NPT). + \item Structural relaxation and ab initio molecular dynamics (NVE, NVTNH, NVKG, NPTNH, NPTNP and NPH). \item Spin polarized and unpolarized calculations. \item Spin-orbit coupling. \item Dispersion interactions through DFT-D3, vdW-DF1, and vdW-DF2. @@ -37,6 +37,7 @@ \item \textbf{Shashikant Kumar}: Testing framework, NLCC, MLFF \\ \item \textbf{Mostafa Faghih Shojaei}: SPMS table of pseudopotentials \\ \item \textbf{Sayan Bhowmik\footnotemark[1]}: Atom code, DFT+U (Dudarev) \\ + \item \textbf{Shubhang Krishnakant Trivedi}: NPTNP, NPH in QMD\\ \item \textbf{Swarnava Ghosh}: Preliminary development \\ \item \textbf{Deepa Phanish}: Initial development \end{itemize} @@ -250,7 +251,7 @@ \textbf{Quantum molecular dynamics (QMD) calculations} \\ \begin{itemize} \item ``.out" file -- See above. - \item ``.aimd" file -- Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature and total energy for each QMD step. + \item ``.aimd" file -- Atomic positions, atomic velocities, atomic forces, electronic temperature, ionic temperature, pressure (ionic, electronic and total), energies (internal, kinetic, total), entropy, stresses (ionic, electronic and total) and cell parameters: lattice vectors, volume and angles (latter 3 only in case of flexible cell) for each QMD step. \item ``.restart" file -- Information necessary to perform a restarted QMD calculation. \end{itemize} @@ -367,7 +368,14 @@ \hyperlink{NPT_NP_BMASS}{\texttt{NPT\_NP\_BMASS}} $\vert$ \hyperlink{NPT_SCALE_VECS}{\texttt{NPT\_SCALE\_VECS}} $\vert$ \hyperlink{NPT_SCALE_CONSTRAINTS}{\texttt{NPT\_SCALE\_CONSTRAINTS}} $\vert$ + \hyperlink{NPT_NP_ANGLES}{\texttt{NPT\_NP\_ANGLES}} $\vert$ + \hyperlink{NPH_BMASS}{\texttt{NPH\_BMASS}} $\vert$ + \hyperlink{NPH_SCALE_VECS}{\texttt{NPH\_SCALE\_VECS}} $\vert$ + \hyperlink{NPH_SCALE_CONSTRAINTS}{\texttt{NPH\_SCALE\_CONSTRAINTS}} $\vert$ + \hyperlink{NPH_ANGLES}{\texttt{NPH\_ANGLES}} $\vert$ \hyperlink{TARGET_PRESSURE}{\texttt{TARGET\_PRESSURE}} $\vert$ + \hyperlink{EXTERNAL_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}} $\vert$ + \hyperlink{EXTERNAL_STRESS}{\texttt{EXTERNAL\_STRESS}} $\vert$ \hyperlink{RESTART_FLAG}{\texttt{RESTART\_FLAG}} $\vert$ \hyperlink{TWTIME}{\texttt{TWTIME}} \end{block} diff --git a/doc/.LaTeX/MD.tex b/doc/.LaTeX/MD.tex index c90c0305..f47b74cd 100644 --- a/doc/.LaTeX/MD.tex +++ b/doc/.LaTeX/MD.tex @@ -72,7 +72,7 @@ \end{columns} \begin{block}{Description} -Type of QMD to be performed. Currently, NVE (microcanonical ensemble), NVT\_NH (canonical ensemble with Nose-Hoover thermostat), NVK\_G (isokinetic ensemble with Gaussian thermostat), NPT\_NH (isothermal-isobaric ensemble with Nose-Hoover thermostat) and NPT\_NP (isothermal-isobaric ensemble with Nose-Poincare thermostat) are supported. +Type of QMD to be performed. Currently, NVE (microcanonical ensemble), NVT\_NH (canonical ensemble with Nose-Hoover thermostat), NVK\_G (isokinetic ensemble with Gaussian thermostat), NPT\_NH (isothermal-isobaric ensemble with Nose-Hoover thermostat), NPT\_NP (isothermal-isobaric ensemble with Nose-Poincare thermostat) and NPH (isothermal-isoenthalpic ensemble) are supported. \end{block} \end{frame} @@ -466,7 +466,7 @@ \begin{block}{Remark} Applicable to NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. -Program will exit if NPT\_NP is selected but NPT\_NP\_BMASS is not input +Program will exit if NPT\_NP is selected but NPT\_NP\_QMASS is not input \end{block} \end{frame} @@ -537,7 +537,6 @@ \begin{block}{Description} Specify which lattice vectors can be rescaled in NPT\_NH and NPT\_NP. The cell will only expand or shrink in the specified directions. -Rescaled vectors can be specified for orthogonal systems if NPT\_NP thermostat is used. \end{block} \begin{block}{Remark} @@ -545,7 +544,7 @@ If it is set in NPT\_NH, the expansion or shrinkage on designated lattice vector will try to keep the total pressure to oscillate near the target pressure. -If it is set in NPT\_NP, the expansion or shrinkage on designated lattice vector will only try to keep the normal stress at their direction to oscillate near the target pressure. +If it is set in NPT\_NP, the expansion or shrinkage on designated lattice vector will only try to keep the normal stress in this direction to oscillate near the corresponding target stress component (which is the sum of external pressure and corresponding external stress component). \end{block} \end{frame} @@ -559,7 +558,7 @@ \begin{columns} \column{0.4\linewidth} \begin{block}{Type} -Double +Int \end{block} \begin{block}{Default} @@ -577,12 +576,162 @@ \end{columns} \begin{block}{Description} -Set the scale constraint for lattice vectors in NPT\_NP. The length ratio between the designated lattice vector keeps constant in NPT\_NP thermostat. For example, if ``12'' is set, then the length ratio between 1st and 2nd lattice vectors will keep constant. +Set the scale constraint for lattice vectors in NPT\_NP. The length ratio between the designated lattice vector keeps constant in NPT\_NP ensemble. For example, if ``12'' is set, then the length ratio between 1st and 2nd lattice vectors will keep constant. \end{block} \begin{block}{Remark} -Applicable to orthogonal system using NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Applicable to NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. + +There are 4 types of available constraints. ``12'' or ``21''; ``13'' or ``31''; ``23'' or ``32''; ``123'' or ``132'' or ``213'' or ``231'' or ``312'' or ``321''. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPT\_NP\_ANGLES}} \label{NPT_NP_ANGLES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPT\_NP\_ANGLES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to determine whether to allow changing of angles of the cell (simulation box) in NPT\_NP. Choosing "1" as the input allows changing of angles between lattice vectors, and "0" keeps the angles between lattice vectors to be fixed. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only when all the lattice vectors are allowed to be rescaled by setting \hyperlink{NPT\_SCALE\_VECS}{\texttt{NPT\_SCALE\_VECS}} to "123" and simultaneously no other constraints are imposed through \hyperlink{NPT\_SCALE\_CONSTRAINTS}{\texttt{NPT\_SCALE\_CONSTRAINTS}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPH\_BMASS}} \label{NPH_BMASS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +No default value +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +atomic unit +\end{block} + +\begin{block}{Example} +\texttt{NPH\_BMASS}: 72.4 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the inertia mass for the barostat variable in NPH. +\end{block} + +\begin{block}{Remark} +Applicable to NPH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Program will exit if NPH is selected but NPH\_BMASS is not input. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPH\_SCALE\_VECS}} \label{NPH_SCALE_VECS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Int +\end{block} + +\begin{block}{Default} +1 2 3 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPH\_SCALE\_VECS}: 1 2 +\end{block} +\end{columns} + +\begin{block}{Description} +Specify which lattice vectors can be rescaled in NPH. The cell will only expand or shrink in the specified directions. + +\end{block} + +\begin{block}{Remark} +It is similar to \hyperlink{NPT\_SCALE\_VECS}{\texttt{NPT\_SCALE\_VECS}} but meant to use when doing NPH ensemble. Only three numbers 1, 2 and 3 can be accepted. For example, if ``2 3'' is the input, the cell will only expand or shrink in the directions of lattice vector 2 and lattice vector 3. +\\ +If it is set in NPH, the expansion or shrinkage on designated lattice vector will only try to keep the total internal normal stress at their direction to oscillate near the corresponding target stress component (which is the sum of external pressure and corresponding external stress component). +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{NPH\_SCALE\_CONSTRAINTS}} \label{NPH_SCALE_CONSTRAINTS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Int +\end{block} +\begin{block}{Default} +none +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPH\_SCALE\_CONSTRAINTS}: 23 +\end{block} +\end{columns} + +\begin{block}{Description} +Set the scale constraint for lattice vectors in NPH. The length ratio between the designated lattice vector keeps constant in NPH thermostat. For example, if ``23'' is set, then the length ratio between 2nd and 3rd lattice vectors will be kept constant. +\end{block} + +\begin{block}{Remark} +Applicable to NPH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +It is similar to \hyperlink{NPT\_SCALE\_VECS}{\texttt{NPT\_SCALE\_VECS}} but meant to use when doing NPH ensemble. There are 4 types of available constraints. ``12'' or ``21''; ``13'' or ``31''; ``23'' or ``32''; ``123'' or ``132'' or ``213'' or ``231'' or ``312'' or ``321''. \end{block} @@ -591,6 +740,43 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +\begin{frame}[allowframebreaks]{\texttt{NPH\_ANGLES}} \label{NPH_ANGLES} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Int +\end{block} + +\begin{block}{Default} +0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +No unit +\end{block} + +\begin{block}{Example} +\texttt{NPH\_ANGLES}: 1 +\end{block} +\end{columns} + +\begin{block}{Description} +Flag to determine whether to allow changing of angles of the cell (simulation box) in NPH. Choosing "1" as the input allows changing of angles between lattice vectors, and "0" keeps the angles between lattice vectors to be fixed. +\end{block} + +\begin{block}{Remark} +Analogous to \hyperlink{NPT\_NP\_ANGLES}{\texttt{NPT\_NP\_ANGLES}} but applicable to NPH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only when all the lattice vectors are allowed to be rescaled by setting \hyperlink{NPH\_SCALE\_VECS}{\texttt{NPH\_SCALE\_VECS}} to "123" and simultaneously no other constraints are imposed through \hyperlink{NPH\_SCALE\_CONSTRAINTS}{\texttt{NPH\_SCALE\_CONSTRAINTS}}. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{frame}[allowframebreaks]{\texttt{TARGET\_PRESSURE}} \label{TARGET_PRESSURE} \vspace*{-12pt} @@ -615,11 +801,87 @@ \end{columns} \begin{block}{Description} -Gives the outer pressure in NPT\_NH and NPT\_NP. +Gives the outer pressure in NPT\_NH. \end{block} \begin{block}{Remark} -Applicable to NPT\_NH and NPT\_NP \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +Applicable to NPT\_NH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXTERNAL\_PRESSURE}} \label{EXTERNAL_PRESSURE} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{EXTERNAL\_PRESSURE}: 0.5 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the outer/external pressure in NPT\_NP and NPH. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NP and NPH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. In contrast to NPT\_NH governed by a single \hyperlink{TARGET\_PRESSURE}{\texttt{TARGET\_PRESSURE}} argument, the NPT\_NP and NPH are governed by two arguments: \hyperlink{EXTERNAL\_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}} and \hyperlink{EXTERNAL\_STRESS}{\texttt{EXTERNAL\_STRESS}}, the sum of which gives target stress, around which the total internal stress must oscillate. +\\ +Note that in absence of \hyperlink{EXTERNAL_STRESS}{\texttt{EXTERNAL\_STRESS}}, target stress in NPT\_NP and NPH would be isotropic and (have diagonal components) equal to \hyperlink{EXTERNAL\_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}}. + + +\end{block} + +\end{frame} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + + +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +\begin{frame}[allowframebreaks]{\texttt{EXTERNAL\_STRESS}} \label{EXTERNAL_STRESS} +\vspace*{-12pt} +\begin{columns} +\column{0.4\linewidth} +\begin{block}{Type} +Double +\end{block} + +\begin{block}{Default} +0.0 0.0 0.0 0.0 0.0 0.0 +\end{block} + +\column{0.4\linewidth} +\begin{block}{Unit} +GPa +\end{block} + +\begin{block}{Example} +\texttt{EXTERNAL\_STRESS}: \\ 5 0.1 -5 2 4 0.3 +\end{block} +\end{columns} + +\begin{block}{Description} +Gives the outer stress in NPT\_NP and NPH. +\end{block} + +\begin{block}{Remark} +Applicable to NPT\_NP and NPH \hyperlink{MD_METHOD}{\texttt{MD\_METHOD}} only. The format is "$\sigma_{xx} \ \sigma_{yy} \ \sigma_{zz} \ \sigma_{xy} \ \sigma_{xz} \ \sigma_{yz}$", where $\sigma$ here denotes the \hyperlink{EXTERNAL\_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}}. The target stress around which the total internal stress must oscillate in NPT\_NP and NPH ensemble is the sum of \hyperlink{EXTERNAL\_PRESSURE}{\texttt{EXTERNAL\_PRESSURE}} and \hyperlink{EXTERNAL\_STRESS}{\texttt{EXTERNAL\_STRESS}}. \end{block} \end{frame} @@ -692,4 +954,4 @@ \end{block} \end{frame} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \ No newline at end of file +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/doc/Manual.pdf b/doc/Manual.pdf index b11c66e1..1f44154c 100644 Binary files a/doc/Manual.pdf and b/doc/Manual.pdf differ diff --git a/src/atom/electronicGroundStateAtom.c b/src/atom/electronicGroundStateAtom.c index fd0d89f5..71b9176b 100644 --- a/src/atom/electronicGroundStateAtom.c +++ b/src/atom/electronicGroundStateAtom.c @@ -99,7 +99,7 @@ void electronicGroundState_atom(SPARC_ATOM_OBJ *pSPARC_ATOM){ if (pSPARC_ATOM->usefock) pSPARC_ATOM->usefock++; if (pSPARC_ATOM->usefock > 0) { - int countExx = 0; double exx_error; + int countExx = 0; double exx_error = 1; double *denMatPrev = (double *)malloc((Nd-1)*(Nd-1)*sizeof(double)); double *denMat = (double *)malloc((Nd-1)*(Nd-1)*sizeof(double)); @@ -407,7 +407,7 @@ void Calculate_Vxc_atom(SPARC_ATOM_OBJ *pSPARC_ATOM){ int Nd = pSPARC_ATOM->Nd; int sz = ncol * (Nd - 1); // first and last points are not needed double *rho = (double *)malloc(sz * sizeof(double)); - double *r_rho, *sigma, *Drho, *tau; + double *r_rho, *sigma, *Drho, *tau = NULL; r_rho = sigma = Drho = NULL; double *D = NULL; @@ -843,7 +843,7 @@ void scfLoopAtom(SPARC_ATOM_OBJ *pSPARC_ATOM) { int val_len = pSPARC_ATOM->val_len; int min_l = pSPARC_ATOM->min_l; int max_l = pSPARC_ATOM->max_l; - int no_orb_per_l; + int no_orb_per_l = 0; // Allocate memory for eigenvectors/eigenvalues double *eigvecs = (double *)malloc(col*(Nd - 1)*(Nd - 1)*sizeof(double)); diff --git a/src/atom/exx_atom/exxPotentialEnergyAtom.c b/src/atom/exx_atom/exxPotentialEnergyAtom.c index f9f74d4a..e67c5ab4 100644 --- a/src/atom/exx_atom/exxPotentialEnergyAtom.c +++ b/src/atom/exx_atom/exxPotentialEnergyAtom.c @@ -59,7 +59,7 @@ void evaluateExxPotentialAtom(SPARC_ATOM_OBJ *pSPARC_ATOM, int l, double spin, d double *int_scale = pSPARC_ATOM->int_scale; int val_len = pSPARC_ATOM->val_len; int *occ = pSPARC_ATOM->occ; - int *orbital_l = pSPARC_ATOM->orbital_l; + //int *orbital_l = pSPARC_ATOM->orbital_l; // Copy \tilde{R}_{nl} = r*R_{nl} into orbitals double *orbitals = (double *)malloc(nspinor*val_len*(Nd-1)*sizeof(double)); @@ -208,11 +208,11 @@ void evaluateExxEnergyAtom(SPARC_ATOM_OBJ *pSPARC_ATOM, double *Exx) { int Nd = pSPARC_ATOM->Nd; int nspinor = pSPARC_ATOM->nspinor; double *w = pSPARC_ATOM->w; - double *r = pSPARC_ATOM->r; + // double *r = pSPARC_ATOM->r; double *int_scale = pSPARC_ATOM->int_scale; int val_len = pSPARC_ATOM->val_len; int *occ = pSPARC_ATOM->occ; - int *orbital_l = pSPARC_ATOM->orbital_l; + // int *orbital_l = pSPARC_ATOM->orbital_l; // Copy \tilde{R}_{nl} = r*R_{nl} into orbitals double *orbitals = (double *)malloc(nspinor*val_len*(Nd-1)*sizeof(double)); @@ -230,7 +230,7 @@ void evaluateExxEnergyAtom(SPARC_ATOM_OBJ *pSPARC_ATOM, double *Exx) { int jstart, jstop; double *orbital; - double wigner_const; + // double wigner_const; double *wt_orbital = (double *)malloc(sizeof(double)*(Nd - 1)); for (int i = lmin; i <= lmax; i++) { // store the start and stop indices diff --git a/src/atom/exx_atom/exxToolsAtom.c b/src/atom/exx_atom/exxToolsAtom.c index e3f86cd8..306d45e3 100644 --- a/src/atom/exx_atom/exxToolsAtom.c +++ b/src/atom/exx_atom/exxToolsAtom.c @@ -51,7 +51,7 @@ void densityMatrix(SPARC_ATOM_OBJ *pSPARC_ATOM, double *denMat) { int Nd = pSPARC_ATOM->Nd; int nspinor = pSPARC_ATOM->nspinor; double *w = pSPARC_ATOM->w; - double *r = pSPARC_ATOM->r; + //double *r = pSPARC_ATOM->r; double *int_scale = pSPARC_ATOM->int_scale; int val_len = pSPARC_ATOM->val_len; int *occ = pSPARC_ATOM->occ; diff --git a/src/atom/finalizeAtom.c b/src/atom/finalizeAtom.c index a77896aa..b13944b7 100644 --- a/src/atom/finalizeAtom.c +++ b/src/atom/finalizeAtom.c @@ -14,8 +14,8 @@ * @brief Print eigenvalues and energy. */ void printResultsAtom(SPARC_ATOM_OBJ *pSPARC_ATOM) { - char filename[64]; - int Z = *pSPARC_ATOM->Zatom; + // char filename[64]; + //int Z = *pSPARC_ATOM->Zatom; int Nd = pSPARC_ATOM->Nd; int lcount0 = pSPARC_ATOM->lcount0; @@ -361,12 +361,12 @@ void copyAtomSolution(SPARC_ATOM_OBJ *pSPARC_ATOM, SPARC_OBJ *pSPARC, int ityp) int Nd = pSPARC_ATOM->Nd; double *r = pSPARC_ATOM->r; - double *orb = pSPARC_ATOM->orbitals; + //double *orb = pSPARC_ATOM->orbitals; int val_len = pSPARC_ATOM->val_len; int nspinor = pSPARC_ATOM->nspinor; int orb_size = (Nd)*val_len*nspinor; int max_l = pSPARC_ATOM->max_l; - int min_l = pSPARC_ATOM->min_l; + //int min_l = pSPARC_ATOM->min_l; // allocate memory pSPARC->AtmU[ityp].orbitals = (double *)malloc(orb_size*sizeof(double)); pSPARC->AtmU[ityp].RadialGrid = (double *)calloc((Nd),sizeof(double)); diff --git a/src/atom/initializationAtom.c b/src/atom/initializationAtom.c index 0a8d6d81..7babf80d 100644 --- a/src/atom/initializationAtom.c +++ b/src/atom/initializationAtom.c @@ -474,7 +474,8 @@ void xc_decomposition_atom(SPARC_ATOM_OBJ *pSPARC_ATOM) { } void Calculate_SplineDerivRadFun_atom(SPARC_ATOM_OBJ *pSPARC_ATOM){ - int ityp, l, lcount, lcount2, np, ppl_sum, psd_len; + //int ityp; + int l, lcount, lcount2, np, ppl_sum, psd_len; int lloc = *pSPARC_ATOM->localPsd; psd_len = pSPARC_ATOM->psd->size; pSPARC_ATOM->psd->SplinerVlocD = (double *)malloc(sizeof(double)*psd_len); diff --git a/src/atom/mgga_atom/mGGApotentialAtom.c b/src/atom/mgga_atom/mGGApotentialAtom.c index 17b7bbec..fd02697d 100644 --- a/src/atom/mgga_atom/mGGApotentialAtom.c +++ b/src/atom/mgga_atom/mGGApotentialAtom.c @@ -17,7 +17,7 @@ void mGGA_hamiltonian_term(SPARC_ATOM_OBJ *pSPARC_ATOM, int l, double spin, double *VmGGA) { int Nd = pSPARC_ATOM->Nd; - int nspinor = pSPARC_ATOM->nspinor; + //int nspinor = pSPARC_ATOM->nspinor; double *r = pSPARC_ATOM->r; double *V3; diff --git a/src/gradVecRoutines.c b/src/gradVecRoutines.c index 80d4ccbf..bc87f5ac 100644 --- a/src/gradVecRoutines.c +++ b/src/gradVecRoutines.c @@ -105,7 +105,7 @@ void Gradient_vec_dir(const SPARC_OBJ *pSPARC, const int DMnd, const int *DMVert int nbrcount, nbr_i; MPI_Request request; - double *x_in, *x_out; + double *x_in = NULL, *x_out = NULL; if(nproc > 1){ int nd_in = ncol * pSPARC->order * (isDir[0] * DMny * DMnz + DMnx * isDir[1] * DMnz + DMnxny * isDir[2]); diff --git a/src/highT/sqHighT.c b/src/highT/sqHighT.c index 42222d37..db9dc983 100644 --- a/src/highT/sqHighT.c +++ b/src/highT/sqHighT.c @@ -55,7 +55,7 @@ void GaussQuadrature_highT(SPARC_OBJ *pSPARC, int SCFCount) { int nd, rank; int *nloc, DMnx, DMny, DMnz, DMnd; int Nx_loc, Ny_loc; - double lambda_min, lambda_max, lambda_min_MIN, lambda_max_MAX, x1, x2, *t0; + double lambda_min, lambda_max, *t0; double time1, time2; SQ_OBJ *pSQ = pSPARC->pSQ; @@ -64,6 +64,11 @@ void GaussQuadrature_highT(SPARC_OBJ *pSPARC, int SCFCount) { DMny = pSQ->DMny_SQ; DMnz = pSQ->DMnz_SQ; DMnd = pSQ->DMnd_SQ; + + (void)DMnx; + (void)DMny; + (void)DMnz; + Nx_loc = pSQ->Nx_loc; Ny_loc = pSQ->Ny_loc; MPI_Comm_rank(pSQ->dmcomm_SQ, & rank); diff --git a/src/highT/sqHighTDensity.c b/src/highT/sqHighTDensity.c index 796ba655..361180ce 100644 --- a/src/highT/sqHighTDensity.c +++ b/src/highT/sqHighTDensity.c @@ -66,14 +66,13 @@ void calculate_density_matrix_SQ_highT(SPARC_OBJ *pSPARC) if (pSQ->dmcomm_SQ == MPI_COMM_NULL) return; int DMnd = pSQ->DMnd_SQ; - int *nloc = pSQ->nloc; - int Nx_loc = pSQ->Nx_loc; - int Ny_loc = pSQ->Ny_loc; - int Nd_loc = pSQ->Nd_loc; - int NxNy_loc = Nx_loc*Ny_loc; - int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; - int flag_exxPot = (pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0) - && (pSPARC->ExxAcc == 1) && (pSPARC->SQ_highT_hybrid_gauss_mem == 0); + //int *nloc = pSQ->nloc; + //int Nx_loc = pSQ->Nx_loc; + //int Ny_loc = pSQ->Ny_loc; + //int Nd_loc = pSQ->Nd_loc; + //int NxNy_loc = Nx_loc*Ny_loc; + //int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*NxNy_loc; + //int flag_exxPot = (pSPARC->usefock > 0) && (pSPARC->usefock % 2 == 0) && (pSPARC->ExxAcc == 1) && (pSPARC->SQ_highT_hybrid_gauss_mem == 0); for (int nd = 0; nd < DMnd; nd++) { // Already saved diff --git a/src/highT/sqHighTExactExchange.c b/src/highT/sqHighTExactExchange.c index 33b994bd..fc3115f9 100644 --- a/src/highT/sqHighTExactExchange.c +++ b/src/highT/sqHighTExactExchange.c @@ -440,7 +440,7 @@ void compute_exx_potential_node_SQ(SPARC_OBJ *pSPARC, int indx, double *exxPot) int Ny_loc = pSQ->Ny_loc; int Nz_loc = pSQ->Nz_loc; int Nd_loc = pSQ->Nd_loc; - int DMnd_PR = pSQ->DMnd_PR; + //int DMnd_PR = pSQ->DMnd_PR; double *rho = (double *) malloc(sizeof(double)*Nd_loc*Nd_loc); assert(rho != NULL); diff --git a/src/include/isddft.h b/src/include/isddft.h index e1e886d7..17103c78 100644 --- a/src/include/isddft.h +++ b/src/include/isddft.h @@ -819,12 +819,16 @@ typedef struct _SPARC_OBJ{ /* MD/relax options */ double *ion_vel; // Ionic velocity double *ion_accel; // Ionic acceleration + double *Pm_ion; // Ionic momenta + double *ion_vel_fractional; // Ionic velocity in fractional coordinates double ion_T; // Ionic temperature double PE, KE, TE, TE_ext; // potential, kinetic and total energies respectively double kB; // Boltzmann constant double MD_dt; // MD time step [femtosecond] double mean_elec_T; // Average of electronic temperature double mean_ion_T; // Average of ionic temperature + double mean_internal_pressure; // Average of the internal pressure + double mean_total_internal_stress[9]; //Average of each total internal stress component double mean_TE; // Average of total energy double mean_KE; // Average of kinetic energy of ions double mean_PE; // Average of electronic energy @@ -833,6 +837,8 @@ typedef struct _SPARC_OBJ{ double mean_TE_ext; // Average of extended system energy double std_elec_T; // Standard deviation of electronic temperature double std_ion_T; // Standard deviation of ionic temperature + double std_internal_pressure; // Standard deviation of the internal pressure + double std_total_internal_stress[9]; //Standard deviation of each total internal stress component double std_TE; // Standard deviation of total energy double std_KE; // Standard deviation of kinetic energy of ions double std_PE; // Standard deviation of electronic energy @@ -858,16 +864,20 @@ typedef struct _SPARC_OBJ{ double amu2au; // conversion factor for atomic mass unit -> atomic unit of mass double fs2atu; // conversion factor for femto second -> atomic unit of time (Jiffy) double relaxPrTarget; // Target pressure for cell relaxation in GPa - // NPT + // NPT OR NPH common int NPTscaleVecs[3]; // which lattice vector can be rescaled? int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; - // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. + // 3: b:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. + int NPT_NP_ANGLES; // Flag to decide whether changing of angles during NPT_NP ensemble is allowed + int NPHscaleVecs[3]; // Same as NPTscaleVecs, but meant for NPH + int NPHconstraintFlag; // Same as NPTconstraintFlag, but meant for NPH + int NPH_ANGLES; // Same as NPT_NP_ANGLES, but meant for NPH int NPTisotropicFlag; // whether it is an isotropic cell expansion; a:b:c keeps similar during NPT. // For NPT_NH, if all 3 lattive vectors are scalable, it will be an isotropic expansion; - // For NPT_NP, if all 3 lattive vectors are scalable, AND NPTconstraintFlag is 4, it will be an isotropic expansion. - double prtarget; // Target pressure of barostatic system, used in both NPT_NH and NPT_NP - double scale; // length ratio of the size of cell in NPT, used in both NPT_NH and NPT_NP - double volumeCell; // volume of the cell, used in both NPT_NH and NPT_NP + + double prtarget; // Target pressure of barostatic system, used in NPT_NH + double scale; // length ratio of the size of cell in NPT, used in both NPT_NH + double volumeCell; // volume of the cell, used in NPT_NH, NPT_NP, NPH double initialLatVecLength[3]; // used for outputting LATVEC_SCALE // NPT-NH int NPT_NHnnos; // amount of thermostat variables in the Nose-Hoover chain, it should be smaller than 100 @@ -878,28 +888,52 @@ typedef struct _SPARC_OBJ{ double vlogv; // Velocity of virtual baro variables double xlogs[L_QMASS]; // Positions of virtual thermal variables double Hamiltonian_NPT_NH; // Hamiltonian of the NPT-NH system - // NPT-NP + // NPT-NP AND NPH common + double pressure_external; // Externally applied hydrostatic pressure, used in NPT_NP and NPH + double stress_external[6]; // Externally applied anisotropic stress (applied separately from pr_external), used in NPT_NP and NPH + //In NPT_NP and NPH, the target_stress[i] = pr_external+stress_external[i]; in contrast to NPT_NH where there is just target_pressure. int maxTimeIter; // largest allowed amount of iteration - double NPT_NP_qmass; // qmass used in NPT_NP - double NPT_NP_bmass; // bmass used in NPT_NP - double range_x_velo; // velocity of x sidelength - double range_y_velo; // velocity of y sidelength - double range_z_velo; // velocity of z sidelength - double G_NPT_NP[3]; // G tensor, for barostat control - double Pm_NPT_NP[3]; // Pm tensor + double full_lattice[9]; // Lattice_vectors scaled by LATVEC scale + double reciprocal_lattice[9]; //Reciprocal (inverse matrix) lattice of the full cell (i.e of lattice_vector*LATVEC_SCALE), + double metric_tensor[9]; // G tensor, for barostat control + double reciprocal_metric_tensor[9]; // G tensor associated with reciprocal lattice vectors, for barostat control + double initialLatVecAngles[3]; // for keeping lattice vector angles fixed in case of NPT_NP or NPH with constraints. + double angle_12; // Angle between lattice vectors 1 and 2. + double angle_13; // Angle between lattice vectors 1 and 3. + double angle_23; // Angle between lattice vectors 2 and 3. + double rotation_matrix[9]; //For rotating between actual cell, and rotated_cell + double lattice_avg_velo[9]; // Average velocity of lattice vectors + double Pm_metric_tensor[9]; // Momenta of the metric_tensor + double external_stress_lattice[9]; //external_stress matrix multiply reciprocal_metric_tensor + double external_stress_cartesian[9]; //external_stress matrix multiply reciprocal_metric_tensor + double constraint_stress[9]; // Stress generated by constraining the evolution of cell lattice vectors lengths or angles + double kinetic_stress[9]; + double internal_stress_fractional[9]; // internal electronic stress (total stress minus ion-kinetic stress) in fractional coordinates + double total_internal_stress[9]; double Kbaro; // kinetic energy of barostat variables double Ubaro; // potential energy of barostat variables - double S_NPT_NP; // S, for thermostat control - double Sv_NPT_NP; // velocity of S + double SNOSE[3]; // Thermostat control related information: Position variable of thermostat, velocity of thermostat, position variable at previous time step double Kther; // kinetic energy of thermostat variable double Uther; // potential energy of thermostat variable double Hamiltonian_NPT_NP; // Hamiltonian of the NPT-NP system - double init_Hamil_NPT_NP; // initial Hamiltonian of the system + double Hamiltonian_NPH; // Hamiltonian of NPH system + double init_Hamil_NPT_NP; // initial Hamiltonian in NPT_NP ensemble + double init_Hamil_NPH; // initial Hamiltonian in NPH ensemble + double t_run_md; + //NPT_NP_specific + double NPT_NP_qmass; // fictitious mass of thermostat (qmass) used in NPT_NP + double NPT_NP_bmass; // fictitious mass of barostat (bmass) used in NPT_NP + + //NPH specific + double NPH_bmass; // fictitious mass of barostat (bmass) used in NPT_NP + double temperature; + double internal_pressure; + // Relaxation double Relax_fac; // Relaxation factor int elecgs_Count; // To count the number of times electronic ground state is calculated double *d; // Search direction in case of NLCG - double NLCG_sigma; // parameter used in NLCG + double NLCG_sigma; // parameter used in NLCG int L_history; // maximum number of relaxation steps in LBFGS stored double L_finit_stp; // finite step for line optiization double L_maxmov; // maximum allowed step size for translation @@ -1417,15 +1451,28 @@ typedef struct _SPARC_INPUT_OBJ{ double qmass; // mass parameter of Nose Hoover thermostat int NPT_NHnnos; // number of thermostat variables in NPT_NH - int NPTscaleVecs[3]; // which lattice vector can be rescaled? - int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; - // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. double NPT_NHqmass[L_QMASS];// qmass used in NPT_NH double NPT_NHbmass; // Bmass used in NPT_NH - double prtarget; // Target pressure of barostatic system, UNIT on input file is GPa - double NPT_NP_qmass; // qmass used in NPT_NP - double NPT_NP_bmass; // Bmass used in NPT_NP + double prtarget; // Target pressure of NPT_NH system, UNIT on input file is GPa + + int NPTscaleVecs[3]; // which lattice vector can be rescaled in NPT_NP? + int NPTconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; + // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPT_NP. + int NPT_NP_ANGLES; // whether to allow for changing angles in NPT_NP, it can only be allowed (by setting to 1), when all lattice vectors can be rescaled using NPTscaleVecs: 1 2 3; + // and when there are NO constraints in length confinement (so no input in NPTconstraintFlag) + int NPHscaleVecs[3]; // which lattice vector can be rescaled in NPH? + int NPHconstraintFlag; // confinement on side length of cell. none: no length confinement (default); 1: a:b keeps unchanged; 2: a:c keeps unchanged; + // 3: a:c keeps unchanged; 4: a:b:c keeps unchanged, isotropic expansion. It is only available for NPH. + int NPH_ANGLES; // whether to allow for changing angles in NPH, it can only be allowed (by setting to 1), when all lattice vectors can be rescaled using NPHscaleVecs: 1 2 3; + // and when there are NO constraints in length confinement (so no input in NPHconstraintFlag) + double pressure_external; // Externally applied hydrostatic pressure of NPT_NP or NPH system, UNIT on input file is GPa + double stress_external[6]; // Externally applied anisotropic stress tensor (applied separately from pressure_external) for NPT_NP or NPH system, UNIT on input file is GPa + //In NPT_NP and NPH, the target_stress[i] = pr_external+stress_external[i]; in contrast to NPT_NH where there is just target_pressure. + + double NPT_NP_qmass; // qmass used in NPT_NP + double NPT_NP_bmass; // Bmass used in NPT_NP + double NPH_bmass; // Bmass used in NPH /* Walltime */ double TWtime; diff --git a/src/include/md.h b/src/include/md.h index fd7ce831..ff94b52a 100644 --- a/src/include/md.h +++ b/src/include/md.h @@ -12,7 +12,7 @@ #define MD_H #include "isddft.h" - +#include /** * @ brief Main function of molecular dynamics */ @@ -137,8 +137,8 @@ void VelocityParticle (SPARC_OBJ *pSPARC); */ void PositionParticleCell(SPARC_OBJ *pSPARC); -/** - * @brief Write the re-initialized parameters into the output file. +/* + @brief Write the re-initialized parameters into the output file. */ void write_output_reinit_NPT(SPARC_OBJ *pSPARC); @@ -153,36 +153,68 @@ void reinitialize_mesh_NPT(SPARC_OBJ *pSPARC); void hamiltonian_NPT_NH(SPARC_OBJ *pSPARC); /* -@ brief: Performs Molecular Dynamics using NPT_NP. +@ brief: Performs Molecular Dynamics using NPT_NP or NPH. */ -void NPT_NP(SPARC_OBJ *pSPARC); +void NPT_NP_and_NPH(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis); -/* -@ brief: calculate Hamiltonian of the NPT_NP system. +/* +@ brief: Do one full step of 'NPT_NP' or 'NPH' ensemble i.e. Solve equation 18a to 18g of the Hernandez paper and calculate the Hamiltonian of the same system. */ -void initialize_Hamiltonian(SPARC_OBJ *pSPARC); +void NPT_NPH_main(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis); -/* -@ brief: updating momentums of thermostat and barostat variables and particles in the first half step in NPT_NP. +/* +@ brief: function to calculate the initial hamiltonian in 'NPT_NP' or 'NPH'. */ -void updateMomentum_FirstHalf(SPARC_OBJ *pSPARC); +void NPT_NP_and_NPH_init_hamiltonian(SPARC_OBJ *pSPARC); /* -@ brief: updating momentums of thermostat and barostat variables and particles in the second half step in NPT_NP. +@ brief: Initializes cell ingredients during the start of 'NPT_NP' or 'NPH', or updates the cell after each step. + Cell ingredients include but not limited to: cell angles, reciprocal lattice vectors, metric tensor and reciprocal metric tensors, for use in NPT_NP and NPH dynamics */ -void updateMomentum_SecondHalf(SPARC_OBJ *pSPARC); +void fetch_MD_cell_ingredients(SPARC_OBJ *pSPARC, bool update_cell); -/* -@ brief: updating value of thermostat variable and length of cell and positions of particles in NPT_NP. +/* +@ brief: Initializes cell ingredients during the restart of 'NPT_NP' or 'NPH'. To be called only once in the first step after restart. +*/ +void fetch_MD_cell_ingredients_restart(SPARC_OBJ *pSPARC); + +/* +@ brief: function to transpose a matrix and add to itself +*/ +void transpose_and_add(double *matrix1); + +/* +@ brief: function to compute the kinetic energy of the ionic particles in 'NPT_NP' or 'NPH' */ -void updatePosition(SPARC_OBJ *pSPARC); +void Calculate_Ionic_particles_Kinetic_energy(SPARC_OBJ *pSPARC); + +/* +@ brief: function to compute the kinetic stress of the ionic particles in 'NPT_NP' or 'NPH' +*/ +void Calculate_Kinetic_stress(SPARC_OBJ *pSPARC); + +/* +@brief: function to impose constraints on the flexibility of the cell in the 'NPT_NP' or 'NPH' +*/ +void compute_constraint_stress(SPARC_OBJ *pSPARC, int NPT_NPHconstraintFlag, int *NPT_NPHscaleVecs); + +/* +@brief: function to update the components of the metric tensor in one full step iteratively in 'NPT_NP' or 'NPH'. +*/ +void Update_metric_tensor_components_iteratively_full_step(SPARC_OBJ *pSPARC, double S_new, int NPT_NPH_ANGLES, int NPT_NPHconstraintFlag); + +/* +@brief: function to update the momentum of the metric tensor in one half step iteratively in 'NPT_NP' or 'NPH'. +*/ +void Update_metric_tensor_momenta_iteratively_half_step(SPARC_OBJ *pSPARC); /** * @ brief: function to convert non cartesian to cartesian coordinates and velocities, from initialization.c */ void nonCart2Cart(double *LatUVec, double *carCoord, double *nonCarCoord); +//void Cart2nonCart_transformMat_MD(SPARC_OBJ *pSPARC); -/** +/* * @brief: function to convert cartesian to non cartesian coordinates and velocities, from initialization.c */ void Cart2nonCart(double *gradT, double *carCoord, double *nonCarCoord); diff --git a/src/initialization.c b/src/initialization.c index b6e9edc9..2be24dd2 100644 --- a/src/initialization.c +++ b/src/initialization.c @@ -55,7 +55,7 @@ #define min(x,y) ((x)<(y)?(x):(y)) #define max(x,y) ((x)>(y)?(x):(y)) -#define N_MEMBR 210 +#define N_MEMBR 216 /** @@ -830,15 +830,26 @@ void set_defaults(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { pSPARC_Input->NPTscaleVecs[1] = 1; pSPARC_Input->NPTscaleVecs[2] = 1; // default lattice vectors to be rescaled in NPT pSPARC_Input->NPTconstraintFlag = 0; // confinement on side length of cell. none: no length confinement (default) + pSPARC_Input->NPT_NP_ANGLES = 0; // default: no change in angles during NPT_NP ensemble + pSPARC_Input->NPHscaleVecs[0] = 1; + pSPARC_Input->NPHscaleVecs[1] = 1; + pSPARC_Input->NPHscaleVecs[2] = 1; // default lattice vectors to be rescaled in NPH + pSPARC_Input->NPHconstraintFlag = 0; // confinement on side length of cell. none: no length confinement (default) + pSPARC_Input->NPH_ANGLES = 0; // default: no change in angles during NPH ensemble pSPARC_Input->NPT_NHnnos = 0; // default amount of thermo variable for NPT_NH. If MDMeth is this but nnos is 0, program will stop for (int subscript_NPTNH_qmass = 0; subscript_NPTNH_qmass < L_QMASS; subscript_NPTNH_qmass++){ pSPARC_Input->NPT_NHqmass[subscript_NPTNH_qmass] = 0.0; } // default mass of thermo variables for NPT_NH. If MDMeth is this but one of qmass is 0, program will stop pSPARC_Input->NPT_NHbmass = 0.0; // default mass of baro variable for NPT_NH. If MDMeth is this but bmass is 0, program will stop pSPARC_Input->prtarget = 0.0; // default target pressure for NPT_NH. + pSPARC_Input->pressure_external = 0.0; // default externally applied hydrostatic pressure for NPT_NP and NPH. + for (int i = 0; i<6; ++i){ + pSPARC_Input->stress_external[i] = 0.0; // default externally applied anisotropic stress for NPT_NP and NPH. + } pSPARC_Input->NPT_NP_qmass = 0.0; // default mass of thermo variables for NPT_NP. If MDMeth is this but qmass is 0, program will stop pSPARC_Input->NPT_NP_bmass = 0.0; // default mass of thermo variables for NPT_NP. If MDMeth is this but bmass is 0, program will stop + pSPARC_Input->NPH_bmass = 0.0; // default mass of thermo variables for NPH. If MDMeth is this but bmass is 0, program will stop /* Default Relax parameters */ pSPARC_Input->NLCG_sigma = 0.5; @@ -1453,6 +1464,12 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { pSPARC->NPTscaleVecs[1] = pSPARC_Input->NPTscaleVecs[1]; pSPARC->NPTscaleVecs[2] = pSPARC_Input->NPTscaleVecs[2]; pSPARC->NPTconstraintFlag = pSPARC_Input->NPTconstraintFlag; + pSPARC->NPT_NP_ANGLES = pSPARC_Input->NPT_NP_ANGLES; + pSPARC->NPHscaleVecs[0] = pSPARC_Input->NPHscaleVecs[0]; + pSPARC->NPHscaleVecs[1] = pSPARC_Input->NPHscaleVecs[1]; + pSPARC->NPHscaleVecs[2] = pSPARC_Input->NPHscaleVecs[2]; + pSPARC->NPHconstraintFlag = pSPARC_Input->NPHconstraintFlag; + pSPARC->NPH_ANGLES = pSPARC_Input->NPH_ANGLES; pSPARC->NPT_NHnnos = pSPARC_Input->NPT_NHnnos; pSPARC->ion_elec_eqT = pSPARC_Input->ion_elec_eqT; pSPARC->ion_vel_dstr = pSPARC_Input->ion_vel_dstr; @@ -1549,8 +1566,13 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { } pSPARC->NPT_NHbmass = pSPARC_Input->NPT_NHbmass; pSPARC->prtarget = pSPARC_Input->prtarget; + pSPARC->pressure_external = pSPARC_Input->pressure_external; + for (i = 0; i < 6; i++){ + pSPARC->stress_external[i] = pSPARC_Input->stress_external[i]; + } pSPARC->NPT_NP_bmass = pSPARC_Input->NPT_NP_bmass; pSPARC->NPT_NP_qmass = pSPARC_Input->NPT_NP_qmass; + pSPARC->NPH_bmass = pSPARC_Input->NPH_bmass; pSPARC->NLCG_sigma = pSPARC_Input->NLCG_sigma; pSPARC->L_finit_stp = pSPARC_Input->L_finit_stp; pSPARC->L_maxmov = pSPARC_Input->L_maxmov; @@ -1730,26 +1752,33 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // filenames if (rank == 0) { - snprintf(pSPARC->OutFilename, L_STRING, "%s.out" , pSPARC->filename_out); - snprintf(pSPARC->StaticFilename, L_STRING, "%s.static", pSPARC->filename_out); - snprintf(pSPARC->AtomFilename, L_STRING, "%s.atom", pSPARC->filename_out); - snprintf(pSPARC->EigenFilename, L_STRING, "%s.eigen", pSPARC->filename_out); - snprintf(pSPARC->MDFilename, L_STRING, "%s.aimd", pSPARC->filename_out); - snprintf(pSPARC->RelaxFilename, L_STRING, "%s.geopt", pSPARC->filename_out); - snprintf(pSPARC->restart_Filename, L_STRING, "%s.restart", pSPARC->filename_out); - snprintf(pSPARC->restartC_Filename, L_STRING, "%s.restart-0", pSPARC->filename_out); - snprintf(pSPARC->restartP_Filename, L_STRING, "%s.restart-1", pSPARC->filename_out); - snprintf(pSPARC->DensTCubFilename, L_STRING, "%s.dens", pSPARC->filename_out); - snprintf(pSPARC->DensUCubFilename, L_STRING, "%s.densUp", pSPARC->filename_out); - snprintf(pSPARC->DensDCubFilename, L_STRING, "%s.densDwn", pSPARC->filename_out); - snprintf(pSPARC->OrbitalsFilename, L_STRING, "%s.psi", pSPARC->filename_out); - snprintf(pSPARC->KinEnDensTCubFilename, L_STRING, "%s.kedens", pSPARC->filename_out); - snprintf(pSPARC->KinEnDensUCubFilename, L_STRING, "%s.kedensUp", pSPARC->filename_out); - snprintf(pSPARC->KinEnDensDCubFilename, L_STRING, "%s.kedensDwn", pSPARC->filename_out); - snprintf(pSPARC->XcEnDensCubFilename, L_STRING, "%s.xcedens", pSPARC->filename_out); - snprintf(pSPARC->ExxEnDensTCubFilename, L_STRING, "%s.exxedens", pSPARC->filename_out); - snprintf(pSPARC->ExxEnDensUCubFilename, L_STRING, "%s.exxedensUp", pSPARC->filename_out); - snprintf(pSPARC->ExxEnDensDCubFilename, L_STRING, "%s.exxedensDwn", pSPARC->filename_out); + if (strlen(pSPARC->filename_out) + 12 >= L_STRING) { + fprintf(stderr, "Warning: filename provided in the OUTPUT_FILE argument is very long. Output_filenames.extension exceeding 512 characters will be truncated.\n"); + } + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" + snprintf(pSPARC->OutFilename, L_STRING, "%s.out", pSPARC->filename_out); + snprintf(pSPARC->StaticFilename, L_STRING, "%s.static", pSPARC->filename_out); + snprintf(pSPARC->AtomFilename, L_STRING, "%s.atom", pSPARC->filename_out); + snprintf(pSPARC->EigenFilename, L_STRING, "%s.eigen", pSPARC->filename_out); + snprintf(pSPARC->MDFilename, L_STRING, "%s.aimd", pSPARC->filename_out); + snprintf(pSPARC->RelaxFilename, L_STRING, "%s.geopt", pSPARC->filename_out); + snprintf(pSPARC->restart_Filename, L_STRING, "%s.restart", pSPARC->filename_out); + snprintf(pSPARC->restartC_Filename, L_STRING, "%s.restart-0", pSPARC->filename_out); + snprintf(pSPARC->restartP_Filename, L_STRING, "%s.restart-1", pSPARC->filename_out); + snprintf(pSPARC->DensTCubFilename, L_STRING, "%s.dens", pSPARC->filename_out); + snprintf(pSPARC->DensUCubFilename, L_STRING, "%s.densUp", pSPARC->filename_out); + snprintf(pSPARC->DensDCubFilename, L_STRING, "%s.densDwn", pSPARC->filename_out); + snprintf(pSPARC->OrbitalsFilename, L_STRING, "%s.psi", pSPARC->filename_out); + snprintf(pSPARC->KinEnDensTCubFilename, L_STRING, "%s.kedens", pSPARC->filename_out); + snprintf(pSPARC->KinEnDensUCubFilename, L_STRING, "%s.kedensUp", pSPARC->filename_out); + snprintf(pSPARC->KinEnDensDCubFilename, L_STRING, "%s.kedensDwn", pSPARC->filename_out); + snprintf(pSPARC->XcEnDensCubFilename, L_STRING, "%s.xcedens", pSPARC->filename_out); + snprintf(pSPARC->ExxEnDensTCubFilename, L_STRING, "%s.exxedens", pSPARC->filename_out); + snprintf(pSPARC->ExxEnDensUCubFilename, L_STRING, "%s.exxedensUp", pSPARC->filename_out); + snprintf(pSPARC->ExxEnDensDCubFilename, L_STRING, "%s.exxedensDwn", pSPARC->filename_out); + #pragma GCC diagnostic pop + // check if the name for out file exits char temp_outfname[L_STRING]; @@ -1761,7 +1790,15 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { i = 0; while ( (access( temp_outfname, F_OK ) != -1) && i <= MAX_OUTPUT ) { i++; + if (strlen(pSPARC->OutFilename) + 4 >= L_STRING) { + fprintf(stderr, "Warning: Output filename is very long. Output_filename.extension exceeding 512 characters will be truncated.\n"); + } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" snprintf(temp_outfname, L_STRING, "%s_%02d", pSPARC->OutFilename, i); + #pragma GCC diagnostic pop + } pSPARC->suffixNum = i; // note that this is only known to rank 0! @@ -1784,6 +1821,13 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { " Current output name (without suffix): %s\n\n", pSPARC->filename_out); } else if (i > 0) { char tempchar[L_STRING]; + + if (strlen(tempchar) + 4 >= L_STRING) { + fprintf(stderr, "Warning: filename provided in the OUTPUT_FILE argument is very long. Output filenames.extension exceeding 512 characters will be truncated.\n"); + } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" snprintf(tempchar, L_STRING, "%s", pSPARC->OutFilename); snprintf(pSPARC->OutFilename, L_STRING, "%s_%02d", tempchar, i); snprintf(tempchar, L_STRING, "%s", pSPARC->StaticFilename); @@ -1819,6 +1863,7 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { snprintf(pSPARC->ExxEnDensUCubFilename, L_STRING, "%s_%02d", tempchar, i); snprintf(tempchar, L_STRING, "%s", pSPARC->ExxEnDensDCubFilename); snprintf(pSPARC->ExxEnDensDCubFilename, L_STRING, "%s_%02d", tempchar, i); + #pragma GCC diagnostic pop } } // Not only rank 0 printing orbitals @@ -1893,6 +1938,21 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { printf(YEL"\nWARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate.\n" RESET); } } + + if (pSPARC->cell_typ != 17){ + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if (pSPARC->NPT_NP_ANGLES == 1){ + pSPARC->cell_typ = 17; //change the default cell to triclinic as the change in angles in MD during NPT_NP ensemble would result in non-orthogonal cell if initially started with non-triclinic + } + } + if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + if (pSPARC->NPH_ANGLES == 1){ + pSPARC->cell_typ = 17; //change the default cell to triclinic as the change in angles in MD during NPT_NP ensemble would result in non-orthogonal cell if initially started with non-triclinic + } + } + } + + if (pSPARC->BC > 0) { if (pSPARC->BC == 1) { // dirichlet boundary @@ -2929,59 +2989,103 @@ void SPARC_copy_input(SPARC_OBJ *pSPARC, SPARC_INPUT_OBJ *pSPARC_Input) { // check MDMeth availability if ((strcmpi(pSPARC->MDMeth,"NVT_NH") && strcmpi(pSPARC->MDMeth,"NVE") - && strcmpi(pSPARC->MDMeth,"NVK_G") && strcmpi(pSPARC->MDMeth,"NPT_NH") && strcmpi(pSPARC->MDMeth,"NPT_NP")) != 0) { + && strcmpi(pSPARC->MDMeth,"NVK_G") && strcmpi(pSPARC->MDMeth,"NPT_NH") && strcmpi(pSPARC->MDMeth,"NPT_NP") && strcmpi(pSPARC->MDMeth,"NPH")) != 0) { if (!rank){ printf("\nCannot recognize MDMeth = \"%s\"\n",pSPARC->MDMeth); - printf("MDMeth (MD Method) must be one of the following:\n\tNVT_NH\t NVE\t NVK_G\t NPT_NH\t NPT_NP\n"); + printf("MDMeth (MD Method) must be one of the following:\n\tNVT_NH\t NVE\t NVK_G\t NPT_NH\t NPT_NP\t NPH\n"); } exit(EXIT_FAILURE); } if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { - if (pSPARC->cell_typ > 10 && pSPARC->cell_typ < 20) { // check conflict for non-orthogonal cell systems - if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { - if (!rank) { - printf("\nCurrently NPT_NP only support isotropic expansion for non-orthogonal cells. Please set NPT_SCALE_VECS: 1 2 3 \n"); - printf("then set NPT_SCALE_CONSTRAINTS: 123 \n"); + + if (pSPARC->cell_typ > 20){ + printf("In the current version, the MD Method: NPT_NP and NPH does not support Cyclix or Helical systems. Please change MD Method if testing with Cyclix or Helical system\n"); + exit(EXIT_FAILURE); + } + else{ + if (pSPARC->NPTconstraintFlag == 1) { // check conflict between NPT_SCALE_CONFINEMENTS and NPT_SCALE_VECS + if (! (pSPARC->NPTscaleVecs[0] && pSPARC->NPTscaleVecs[1])) { // a or b cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 12 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); } - exit(EXIT_FAILURE); } - if (pSPARC->NPTconstraintFlag != 4) { - if (!rank) { - printf("\nCurrently NPT_NP only support isotropic expansion for non-orthogonal cells. Please add or change NPT_SCALE_CONSTRAINTS: 123"); + if (pSPARC->NPTconstraintFlag == 2) { + if (! (pSPARC->NPTscaleVecs[0] && pSPARC->NPTscaleVecs[2])) { // a or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 13 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); } - exit(EXIT_FAILURE); } - } - if (pSPARC->NPTconstraintFlag == 1) { // check conflict between NPT_SCALE_CONFINEMENTS and NPT_SCALE_VECS - if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1])) { // a or b cannot be rescaled - if (!rank) { - printf("\nNPT_SCALE_CONSTRAINTS 12 has conflict with NPT_SCALE_VECS!\n"); + if (pSPARC->NPTconstraintFlag == 3) { + if (! (pSPARC->NPTscaleVecs[1] && pSPARC->NPTscaleVecs[2])) { // b or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 23 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); } - exit(EXIT_FAILURE); } - } - if (pSPARC->NPTconstraintFlag == 2) { - if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[2])) { // a or c cannot be rescaled - if (!rank) { - printf("\nNPT_SCALE_CONSTRAINTS 13 has conflict with NPT_SCALE_VECS!\n"); + if (pSPARC->NPTconstraintFlag == 4) { + if (! (pSPARC->NPTscaleVecs[0] && pSPARC->NPTscaleVecs[1] && pSPARC->NPTscaleVecs[2])) { // a or b or c cannot be rescaled + if (!rank) { + printf("\nNPT_SCALE_CONSTRAINTS 123 has conflict with NPT_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); } - exit(EXIT_FAILURE); } - } - if (pSPARC->NPTconstraintFlag == 3) { - if (! (pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { // b or c cannot be rescaled - if (!rank) { - printf("\nNPT_SCALE_CONSTRAINTS 23 has conflict with NPT_SCALE_VECS!\n"); - } - exit(EXIT_FAILURE); + if (pSPARC->NPT_NP_ANGLES==1){ + if (pSPARC_Input->NPTscaleVecs[0] == 0 || pSPARC_Input->NPTscaleVecs[1] == 0 || pSPARC_Input->NPTscaleVecs[2] == 0 || pSPARC_Input->NPTconstraintFlag != 0){ + printf("Angle changing in NPT_NP ensemble is only possible when all 3 lattice vectors are allowed to expand/shrink, and simultaneously there are scale NO constraints of any kind imposed on them.\n"); + exit(EXIT_FAILURE); + } } } - if (pSPARC->NPTconstraintFlag == 4) { - if (! (pSPARC->NPTscaleVecs[0] * pSPARC->NPTscaleVecs[1] * pSPARC->NPTscaleVecs[2])) { // a or b or c cannot be rescaled - if (!rank) { - printf("\nNPT_SCALE_CONSTRAINTS 123 has conflict with NPT_SCALE_VECS!\n"); + } + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0) { + if (pSPARC->cell_typ > 20){ + printf("In the current version, the MD Method: NPT_NP and NPH does not support Cyclix or Helical systems. Please change MD Method if testing with Cyclix or Helical system\n"); + exit(EXIT_FAILURE); + } + else{ + if (pSPARC->NPHconstraintFlag == 1) { // check conflict between NPH_SCALE_CONFINEMENTS and NPH_SCALE_VECS + if (! (pSPARC->NPHscaleVecs[0] && pSPARC->NPHscaleVecs[1])) { // a or b cannot be rescaled + if (!rank) { + printf("\nNPH_SCALE_CONSTRAINTS 12 has conflict with NPH_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPHconstraintFlag == 2) { + if (! (pSPARC->NPHscaleVecs[0] && pSPARC->NPHscaleVecs[2])) { // a or c cannot be rescaled + if (!rank) { + printf("\nNPH_SCALE_CONSTRAINTS 13 has conflict with NPH_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPHconstraintFlag == 3) { + if (! (pSPARC->NPHscaleVecs[1] && pSPARC->NPHscaleVecs[2])) { // b or c cannot be rescaled + if (!rank) { + printf("\nNPH_SCALE_CONSTRAINTS 23 has conflict with NPH_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); + } + } + if (pSPARC->NPHconstraintFlag == 4) { + if (! (pSPARC->NPHscaleVecs[0] && pSPARC->NPHscaleVecs[1] && pSPARC->NPHscaleVecs[2])) { // a or b or c cannot be rescaled + if (!rank) { + printf("\nNPH_SCALE_CONSTRAINTS 123 has conflict with NPH_SCALE_VECS!\n"); + } + exit(EXIT_FAILURE); } - exit(EXIT_FAILURE); + } + if (pSPARC->NPH_ANGLES==1){ + if (pSPARC_Input->NPHscaleVecs[0] == 0 || pSPARC_Input->NPHscaleVecs[1] == 0 || pSPARC_Input->NPHscaleVecs[2] == 0 || pSPARC_Input->NPHconstraintFlag != 0){ + printf("Angle changing in NPH ensemble is only possible when all 3 lattice vectors are allowed to expand/shrink, and simultaneously there are scale NO constraints of any kind imposed on them.\n"); + exit(EXIT_FAILURE); + } } } } @@ -3703,7 +3807,7 @@ void CalculateDistance(SPARC_OBJ *pSPARC, double x, double y, double z, double x * @brief Write the initialized parameters into the output file. */ void write_output_init(SPARC_OBJ *pSPARC) { - int i, j, nproc, count; + int i, nproc; MPI_Comm_size(MPI_COMM_WORLD, &nproc); // time_t current_time = time(NULL); @@ -3722,7 +3826,7 @@ void write_output_init(SPARC_OBJ *pSPARC) { } fprintf(output_fp,"***************************************************************************\n"); - fprintf(output_fp,"* SPARC (version December 03, 2025) *\n"); + fprintf(output_fp,"* SPARC (version April 08, 2026) *\n"); fprintf(output_fp,"* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech *\n"); fprintf(output_fp,"* Distributed under GNU General Public License 3 (GPL) *\n"); fprintf(output_fp,"* Start time: %s *\n",c_time_str); @@ -3911,9 +4015,38 @@ void write_output_init(SPARC_OBJ *pSPARC) { else if (pSPARC->NPTconstraintFlag == 2) fprintf(output_fp," 13\n"); else if (pSPARC->NPTconstraintFlag == 3) fprintf(output_fp," 23\n"); else if (pSPARC->NPTconstraintFlag == 4) fprintf(output_fp," 123\n"); + fprintf(output_fp,"NPT_NP_ANGLES: %d\n",pSPARC->NPT_NP_ANGLES); fprintf(output_fp,"NPT_NP_QMASS: %.15g\n",pSPARC->NPT_NP_qmass); fprintf(output_fp,"NPT_NP_BMASS: %.15g\n",pSPARC->NPT_NP_bmass); - fprintf(output_fp,"TARGET_PRESSURE: %.15g GPa\n",pSPARC->prtarget); + fprintf(output_fp,"TARGET_STRESS: %.15g %.15g %.15g %.15g %.15g %.15g GPa\n",pSPARC->pressure_external+pSPARC->stress_external[0] + ,pSPARC->pressure_external+pSPARC->stress_external[1] + ,pSPARC->pressure_external+pSPARC->stress_external[2] + ,pSPARC->stress_external[3] + ,pSPARC->stress_external[4] + ,pSPARC->stress_external[5]); + + } + if(strcmpi(pSPARC->MDMeth,"NPH") == 0) { + fprintf(output_fp,"NPH_SCALE_VECS:"); + if (pSPARC->NPHscaleVecs[0] == 1) fprintf(output_fp," 1"); + if (pSPARC->NPHscaleVecs[1] == 1) fprintf(output_fp," 2"); + if (pSPARC->NPHscaleVecs[2] == 1) fprintf(output_fp," 3"); + fprintf(output_fp,"\n"); + fprintf(output_fp,"NPH_SCALE_CONSTRAINTS:"); + if (pSPARC->NPHconstraintFlag == 0) fprintf(output_fp," none\n"); + else if (pSPARC->NPHconstraintFlag == 1) fprintf(output_fp," 12\n"); + else if (pSPARC->NPHconstraintFlag == 2) fprintf(output_fp," 13\n"); + else if (pSPARC->NPHconstraintFlag == 3) fprintf(output_fp," 23\n"); + else if (pSPARC->NPHconstraintFlag == 4) fprintf(output_fp," 123\n"); + fprintf(output_fp,"NPH_ANGLES: %d\n",pSPARC->NPH_ANGLES); + fprintf(output_fp,"NPH_BMASS: %.15g\n",pSPARC->NPH_bmass); + fprintf(output_fp,"TARGET_STRESS: %.15g %.15g %.15g %.15g %.15g %.15g GPa\n",pSPARC->pressure_external+pSPARC->stress_external[0] + ,pSPARC->pressure_external+pSPARC->stress_external[1] + ,pSPARC->pressure_external+pSPARC->stress_external[2] + ,pSPARC->stress_external[3] + ,pSPARC->stress_external[4] + ,pSPARC->stress_external[5]); + } } @@ -4284,10 +4417,10 @@ void write_output_init(SPARC_OBJ *pSPARC) { fprintf(static_fp,"***************************************************************************\n"); fprintf(static_fp," Atom positions \n"); fprintf(static_fp,"***************************************************************************\n"); - count = 0; + int count = 0; for (i = 0; i < pSPARC->Ntypes; i++) { fprintf(static_fp,"Fractional coordinates of %s:\n",&pSPARC->atomType[L_ATMTYPE*i]); - for (j = 0; j < pSPARC->nAtomv[i]; j++) { + for (int j = 0; j < pSPARC->nAtomv[i]; j++) { fprintf(static_fp,"%18.10f %18.10f %18.10f\n", pSPARC->atom_pos[3*count]/pSPARC->range_x, pSPARC->atom_pos[3*count+1]/pSPARC->range_y, @@ -4316,9 +4449,9 @@ void print_orthogonal_warning(SPARC_OBJ *pSPARC, FILE *output_fp) * @brief Create MPI struct type SPARC_INPUT_MPI for broadcasting. */ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { - SPARC_INPUT_OBJ sparc_input_tmp; + SPARC_INPUT_OBJ sparc_input_tmp={0}; - MPI_Datatype SPARC_types[N_MEMBR] = {MPI_INT, MPI_INT, MPI_INT, + MPI_Datatype SPARC_types[N_MEMBR] = {MPI_INT, MPI_INT, MPI_INT, MPI_INT, /* int array */ MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, @@ -4342,10 +4475,11 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, - MPI_INT, MPI_INT, MPI_INT, MPI_INT, /* int array */ + MPI_INT, MPI_INT, MPI_INT, MPI_INT, MPI_INT, + MPI_INT, /* int */ MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, - MPI_DOUBLE, MPI_DOUBLE, + MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, /* double array */ MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, @@ -4360,10 +4494,10 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE, - MPI_DOUBLE, - MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, + MPI_DOUBLE, MPI_DOUBLE, MPI_DOUBLE,/* double */ + MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, /* char */ MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR, MPI_CHAR}; - int blens[N_MEMBR] = {3, 3, 7, /* int array */ + int blens[N_MEMBR] = {3, 3, 3, 7, /* int array */ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, @@ -4387,9 +4521,10 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, 1, 1, /* int */ + 1, 1, 1, 1, 1, + 1, /* int */ 9, 3, L_QMASS, L_kpoint, L_kpoint, - L_kpoint, 6, /* double array */ + L_kpoint, 6, 6,/* double array */ 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, @@ -4403,7 +4538,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, - 1, 1, /* double */ + 1, 1, 1, 1, 1, + 1, 1, 1, /* double */ 32, 32, 32, L_STRING, L_STRING, /* char */ L_STRING, L_STRING, L_STRING, L_STRING, L_STRING}; @@ -4413,6 +4549,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp, &base); // int array type MPI_Get_address(&sparc_input_tmp.NPTscaleVecs, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPHscaleVecs, addr + i++); MPI_Get_address(&sparc_input_tmp.EXXDownsampling, addr + i++); MPI_Get_address(&sparc_input_tmp.PrintPsiFlag, addr + i++); // int type @@ -4495,6 +4632,9 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.d3Flag, addr + i++); MPI_Get_address(&sparc_input_tmp.NPT_NHnnos, addr + i++); MPI_Get_address(&sparc_input_tmp.NPTconstraintFlag, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPHconstraintFlag, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPT_NP_ANGLES, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPH_ANGLES, addr + i++); MPI_Get_address(&sparc_input_tmp.MAXIT_FOCK, addr + i++); MPI_Get_address(&sparc_input_tmp.ExxAcc, addr + i++); MPI_Get_address(&sparc_input_tmp.ExxMemBatch, addr + i++); @@ -4512,7 +4652,6 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.OFDFTFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.PrintEnergyDensFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.eig_paral_maxnp, addr + i++); - MPI_Get_address(&sparc_input_tmp.StandardEigenFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.n_kpt_line, addr + i++); MPI_Get_address(&sparc_input_tmp.BandStructFlag, addr + i++); MPI_Get_address(&sparc_input_tmp.kpt_per_line, addr + i++); @@ -4543,8 +4682,10 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.kredx, addr + i++); MPI_Get_address(&sparc_input_tmp.kredy, addr + i++); MPI_Get_address(&sparc_input_tmp.kredz, addr + i++); - MPI_Get_address(&sparc_input_tmp.stress_rel_scale, addr + i++); + MPI_Get_address(&sparc_input_tmp.stress_external, addr + i++); + + // double type MPI_Get_address(&sparc_input_tmp.range_x, addr + i++); MPI_Get_address(&sparc_input_tmp.range_y, addr + i++); @@ -4596,6 +4737,7 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.prtarget, addr + i++); MPI_Get_address(&sparc_input_tmp.NPT_NP_qmass, addr + i++); MPI_Get_address(&sparc_input_tmp.NPT_NP_bmass, addr + i++); + MPI_Get_address(&sparc_input_tmp.NPH_bmass, addr + i++); MPI_Get_address(&sparc_input_tmp.TOL_FOCK, addr + i++); MPI_Get_address(&sparc_input_tmp.TOL_SCF_INIT, addr + i++); MPI_Get_address(&sparc_input_tmp.hyb_range_fock, addr + i++); @@ -4606,7 +4748,6 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.OFDFT_tol, addr + i++); MPI_Get_address(&sparc_input_tmp.OFDFT_lambda, addr + i++); MPI_Get_address(&sparc_input_tmp.twist, addr + i++); - MPI_Get_address(&sparc_input_tmp.radial_min, addr + i++); MPI_Get_address(&sparc_input_tmp.radial_max, addr + i++); MPI_Get_address(&sparc_input_tmp.condK_min, addr + i++); @@ -4617,8 +4758,8 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.xi_3_SOAP, addr + i++); MPI_Get_address(&sparc_input_tmp.F_tol_SOAP, addr + i++); MPI_Get_address(&sparc_input_tmp.F_rel_scale, addr + i++); - MPI_Get_address(&sparc_input_tmp.relaxPrTarget, addr + i++); + MPI_Get_address(&sparc_input_tmp.pressure_external, addr + i++); // char type @@ -4631,7 +4772,6 @@ void SPARC_Input_MPI_create(MPI_Datatype *pSPARC_INPUT_MPI) { MPI_Get_address(&sparc_input_tmp.InDensTCubFilename, addr + i++); MPI_Get_address(&sparc_input_tmp.InDensUCubFilename, addr + i++); MPI_Get_address(&sparc_input_tmp.InDensDCubFilename, addr + i++); - MPI_Get_address(&sparc_input_tmp.mlff_data_folder, addr + i++); for (i = 0; i < N_MEMBR; i++) { disps[i] = addr[i] - base; diff --git a/src/linearScaling/sq.c b/src/linearScaling/sq.c index b12ce357..5f3b8824 100644 --- a/src/linearScaling/sq.c +++ b/src/linearScaling/sq.c @@ -62,7 +62,7 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount, int spn_i) { int nd, rank; int *nloc, DMnx, DMny, DMnz, DMnd; int Nx_loc, Ny_loc; - double lambda_min, lambda_max, lambda_min_MIN, lambda_max_MAX, x1, x2, *t0; + double lambda_min, lambda_max, *t0; double time1, time2; SQ_OBJ *pSQ = pSPARC->pSQ; @@ -71,6 +71,11 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount, int spn_i) { DMny = pSQ->DMny_SQ; DMnz = pSQ->DMnz_SQ; DMnd = pSQ->DMnd_SQ; + + (void)DMnx; + (void)DMny; + (void)DMnz; + Nx_loc = pSQ->Nx_loc; Ny_loc = pSQ->Ny_loc; MPI_Comm_rank(pSQ->dmcomm_SQ, & rank); @@ -90,6 +95,7 @@ void GaussQuadrature(SPARC_OBJ *pSPARC, int SCFCount, int spn_i) { { t0 = (double *) malloc(sizeof(double) * pSQ->Nd_loc); int center = nloc[0] + nloc[1]*Nx_loc + nloc[2]*Nx_loc*Ny_loc; + (void)center; for (nd = 0; nd < DMnd; nd ++) { // initialize t0 as identity vector memset(t0, 0, sizeof(double)*pSQ->Nd_loc); @@ -215,105 +221,117 @@ void LanczosAlgorithm_gauss(SPARC_OBJ *pSPARC, double *vkm1, double *lambda_min, */ void TridiagEigenSolve_gauss(SPARC_OBJ *pSPARC, double *diag, double *subdiag, int nd, int spn_i, double *lambda_min, double *lambda_max) { int m, l, iter, i, j, k, n; - double s, r, p, g, f, dd, c, b, *d, *e, **z; + double s, r, p, g, f, dd, c, b, *d = NULL, *e = NULL, **z = NULL; SQ_OBJ* pSQ = pSPARC->pSQ; int DMnd_SQ = pSQ->DMnd_SQ; n = pSPARC->SQ_npl_g; - d = (double *) malloc(sizeof(double) * n); - e = (double *) malloc(sizeof(double) * n); - z = (double **) malloc(sizeof(double*) * n); - for (i = 0; i < n; i++) - z[i] = (double *) malloc(sizeof(double) * n); - for (i = 0; i < n; i++) { - for (j = 0; j < n; j++) { - if (i == j) - z[i][j] = 1.0; - else - z[i][j] = 0.0; + if (n > 0){ + d = (double *) malloc(sizeof(double) * n); + e = (double *) malloc(sizeof(double) * n); + z = (double **) malloc(sizeof(double*) * n); + for (i = 0; i < n; i++) + z[i] = (double *) malloc(sizeof(double) * n); + for (i = 0; i < n; i++) { + for (j = 0; j < n; j++) { + if (i == j) + z[i][j] = 1.0; + else + z[i][j] = 0.0; + } } - } - // create copy of diag and subdiag in d and e - for (i = 0; i < n; i++) { - d[i] = diag[i]; - e[i] = subdiag[i]; - } + // create copy of diag and subdiag in d and e + for (i = 0; i < n; i++) { + d[i] = diag[i]; + e[i] = subdiag[i]; + } - // e has the subdiagonal elements - // ignore last element(n-1) of e, make it zero - e[n - 1] = 0.0; + // e has the subdiagonal elements + // ignore last element(n-1) of e, make it zero + e[n - 1] = 0.0; - for (l = 0; l <= n - 1; l++) { - iter = 0; - do { - for (m = l; m <= n - 2; m++) { - dd = fabs(d[m]) + fabs(d[m + 1]); - if ((double)(fabs(e[m]) + dd) == dd) break; - } - if (m != l) { - if (iter++ == 200) { - printf("Too many iterations in Tridiagonal solver\n"); - exit(1); + for (l = 0; l <= n - 1; l++) { + iter = 0; + do { + for (m = l; m <= n - 2; m++) { + dd = fabs(d[m]) + fabs(d[m + 1]); + if ((double)(fabs(e[m]) + dd) == dd) break; } - g = (d[l + 1] - d[l]) / (2.0 * e[l]); - r = sqrt(g * g + 1.0); // pythag - g = d[m] - d[l] + e[l] / (g + SIGN(r, g)); - s = c = 1.0; - p = 0.0; - - for (i = m - 1; i >= l; i--) { - f = s * e[i]; - b = c * e[i]; - e[i + 1] = (r = sqrt(g * g + f * f)); - if (r == 0.0) { - d[i + 1] -= p; - e[m] = 0.0; - break; + if (m != l) { + if (iter++ == 200) { + printf("Too many iterations in Tridiagonal solver\n"); + exit(1); } - s = f / r; - c = g / r; - g = d[i + 1] - p; - r = (d[i] - g) * s + 2.0 * c * b; - d[i + 1] = g + (p = s * r); - g = c * r - b; - // Form eigenvectors (Normalized) - for (k = 0; k < n; k++) { - f = z[k][i + 1]; - z[k][i + 1] = s * z[k][i] + c * f; - z[k][i] = c * z[k][i] - s * f; + g = (d[l + 1] - d[l]) / (2.0 * e[l]); + r = sqrt(g * g + 1.0); // pythag + g = d[m] - d[l] + e[l] / (g + SIGN(r, g)); + s = c = 1.0; + p = 0.0; + + for (i = m - 1; i >= l; i--) { + f = s * e[i]; + b = c * e[i]; + e[i + 1] = (r = sqrt(g * g + f * f)); + if (r == 0.0) { + d[i + 1] -= p; + e[m] = 0.0; + break; + } + s = f / r; + c = g / r; + g = d[i + 1] - p; + r = (d[i] - g) * s + 2.0 * c * b; + d[i + 1] = g + (p = s * r); + g = c * r - b; + // Form eigenvectors (Normalized) + for (k = 0; k < n; k++) { + f = z[k][i + 1]; + z[k][i + 1] = s * z[k][i] + c * f; + z[k][i] = c * z[k][i] - s * f; + } } + if (r == 0.0 && i >= l) continue; + d[l] -= p; + e[l] = g; + e[m] = 0.0; } - if (r == 0.0 && i >= l) continue; - d[l] -= p; - e[l] = g; - e[m] = 0.0; - } - } while (m != l); - } + } while (m != l); + } - for (i = 0; i < n; i++) { - pSQ->gnd[nd+spn_i*DMnd_SQ][i] = d[i] ; - pSQ->gwt[nd+spn_i*DMnd_SQ][i] = z[0][i] * z[0][i]; - } + for (i = 0; i < n; i++) { + pSQ->gnd[nd+spn_i*DMnd_SQ][i] = d[i] ; + pSQ->gwt[nd+spn_i*DMnd_SQ][i] = z[0][i] * z[0][i]; + } - double *w = (pSPARC->sqHighTFlag == 1) ? pSQ->w_all[nd+spn_i*DMnd_SQ] : pSQ->w; - int count = 0; - // Save all eigenvectors w - for (i = 0; i < n; i++) { - for (j = 0; j < n; j++) { - w[count ++] = z[j][i]; + double *w = (pSPARC->sqHighTFlag == 1) ? pSQ->w_all[nd+spn_i*DMnd_SQ] : pSQ->w; + int count = 0; + // Save all eigenvectors w + for (i = 0; i < n; i++) { + for (j = 0; j < n; j++) { + w[count ++] = z[j][i]; + } } - } - *lambda_min = d[0]; *lambda_max = d[0]; + *lambda_min = d[0]; *lambda_max = d[0]; - for (i = 1; i < n; i++) { - if (d[i] > * lambda_max) { - *lambda_max = d[i]; - } else if (d[i] < * lambda_min) { - *lambda_min = d[i]; + for (i = 1; i < n; i++) { + if (d[i] > * lambda_max) { + *lambda_max = d[i]; + } else if (d[i] < * lambda_min) { + *lambda_min = d[i]; + } + } + } + else { + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + // Handle n=0 or allocation failure + if (rank == 0) { + fprintf(stderr, "WARNING: TridiagEigenSolve_gauss called with n=%d. Skipping calculation.\n", n); } + *lambda_min = 0.0; + *lambda_max = 0.0; } // free memory free(d); diff --git a/src/linearScaling/sqParallelization.c b/src/linearScaling/sqParallelization.c index aae1a6a7..e7e0e498 100644 --- a/src/linearScaling/sqParallelization.c +++ b/src/linearScaling/sqParallelization.c @@ -562,7 +562,7 @@ void TransferVeff_sq2sqext(SPARC_OBJ *pSPARC, double *Veff_send, double *Veff_re int DMnx = pSQ->DMnx_SQ; int DMny = pSQ->DMny_SQ; int DMnz = pSQ->DMnz_SQ; - int DMnd = pSQ->DMnd_SQ; + //int DMnd = pSQ->DMnd_SQ; int *nloc = pSQ->nloc; D2Dext(pSQ->d2dext_dmcomm_sq, pSQ->d2dext_dmcomm_sq_ext, DMnx, DMny, DMnz, diff --git a/src/makefile b/src/makefile index b80ffdf9..a44b749c 100644 --- a/src/makefile +++ b/src/makefile @@ -23,7 +23,7 @@ USE_ELPA = 0 # Enable SIMD vectorization for complex stencil routines # CAUTION: for some compilers this results in wrong results! Use for intel/19.0.3 or later versions -ENABLE_SIMD_COMPLEX = 1 +ENABLE_SIMD_COMPLEX = 0 # Enable ACCEL by GT USE_ACCELGT = 0 @@ -159,4 +159,4 @@ clean: rm -f $(OBJSC) $(LIBBASE) rm -f socket/*.o test: ../tests/SPARC_testing_script.py - cd ../tests; python SPARC_testing_script.py \ No newline at end of file + cd ../tests; python SPARC_testing_script.py diff --git a/src/md.c b/src/md.c index fc4e1445..0817649b 100644 --- a/src/md.c +++ b/src/md.c @@ -12,11 +12,11 @@ #include #include #include - +#include #ifdef USE_MKL #include #else - #include + #include #include #endif @@ -46,6 +46,8 @@ void main_MD(SPARC_OBJ *pSPARC) { int print_restart_typ = 0; double t_init, t_acc, *avgvel, *maxvel, *mindis; t_init = MPI_Wtime(); + pSPARC->t_run_md = MPI_Wtime(); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); avgvel = (double *)malloc(pSPARC->Ntypes * sizeof(double) ); maxvel = (double *)malloc(pSPARC->Ntypes * sizeof(double) ); @@ -83,110 +85,167 @@ void main_MD(SPARC_OBJ *pSPARC) { //Calculate_electronicGroundState(pSPARC); Initialize_MD(pSPARC); + pSPARC->MD_maxStep = pSPARC->restartCount + pSPARC->MD_Nstep; - // File output_md stores all the desirable properties from a MD run - FILE *output_md, *output_fp; - if (pSPARC->PrintMDout == 1 && !rank && pSPARC->MD_Nstep > 0){ - output_md = fopen(pSPARC->MDFilename,"w"); - if (output_md == NULL) { - printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); - exit(EXIT_FAILURE); - } - pSPARC->MDCount = -1; - Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file - pSPARC->MDCount++; - - if(pSPARC->RestartFlag == 0){ - fprintf(output_md,":MDSTEP: %d\n", 1); - fprintf(output_md,":MDTM: %.2f\n", (MPI_Wtime() - t_init)); - MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation - Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file - } + int check1 = (pSPARC->PrintMDout == 1 && !rank); + int check2 = (pSPARC->Printrestart == 1 && !rank); - fclose(output_md); - } + if((strcmpi(pSPARC->MDMeth,"NPT_NP") != 0) && (strcmpi(pSPARC->MDMeth,"NPH") != 0)){ // For NPT_NP and NPH, a similar but slightly modified printing scheme is run, as the printing instances in this below setup is not compatible with NPT_NP and NPH ensemble, i.e. the printing setup in the below scheme (if condition) if used for NPT_NP and NPH would be corresponding to time = t in positions and potential energies, but only time = t-dt/2 for momenta, velocities and kinetic energies. So the quantities are not in-sync when being printed to 'log' or 'aimd' file, so this setup is done separately for NPT_NP and NPH with printing happening when all quantities are in-sync and belong to same time = t + FILE *output_md, *output_fp; + // File output_md stores all the desirable properties from a MD run + if (pSPARC->PrintMDout == 1 && !rank && pSPARC->MD_Nstep > 0){ + output_md = fopen(pSPARC->MDFilename,"w"); + if (output_md == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); + exit(EXIT_FAILURE); + } + pSPARC->MDCount = -1; + Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file + pSPARC->MDCount++; - if (!rank && pSPARC->MD_Nstep > 0) { - output_fp = fopen(pSPARC->OutFilename,"a"); - if (output_fp == NULL) { - printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); - exit(EXIT_FAILURE); - } - fprintf(output_fp,"MD step time : %.3f (sec)\n", (MPI_Wtime() - t_init)); - fclose(output_fp); - } + if(pSPARC->RestartFlag == 0){ + fprintf(output_md,":MDSTEP: %d\n", 1); + fprintf(output_md,":MDTM: %.2f\n", (MPI_Wtime() - t_init)); + MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation + Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file + } - pSPARC->MDCount++; - pSPARC->elecgs_Count++; + fclose(output_md); + } - // Perform MD until maxStep is reached or total walltime is hit - int Count = pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0); // Count is the MD step no. to be performed - int check1 = (pSPARC->PrintMDout == 1 && !rank); - int check2 = (pSPARC->Printrestart == 1 && !rank); - t_acc = (MPI_Wtime() - t_init)/60;// tracks time in minutes - while(Count <= pSPARC->MD_maxStep && (t_acc + 1.0*(MPI_Wtime() - t_init)/60) < pSPARC->TWtime){ - t_init = MPI_Wtime(); -#ifdef DEBUG - if(!rank) printf(":MDSTEP: %d\n", Count); -#endif - if (check1){ - output_md = fopen(pSPARC->MDFilename,"a+"); - if (output_md == NULL) { - printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); - exit(EXIT_FAILURE); + if (!rank && pSPARC->MD_Nstep > 0) { + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); } - fprintf(output_md,":MDSTEP: %d\n", Count); - } - - if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0) - NVT_NH(pSPARC); - else if(strcmpi(pSPARC->MDMeth,"NVE") == 0) - NVE(pSPARC); - else if(strcmpi(pSPARC->MDMeth,"NVK_G") == 0) - NVK_G(pSPARC); - else if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0) - NPT_NH(pSPARC); - else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) - NPT_NP(pSPARC); - else{ - if (!rank){ - printf("\nCannot recognize MDMeth = \"%s\"\n",pSPARC->MDMeth); - } - exit(EXIT_FAILURE); - } + fprintf(output_fp,"MD step time : %.3f (sec)\n", (MPI_Wtime() - t_init)); + fclose(output_fp); + } + + pSPARC->MDCount++; + pSPARC->elecgs_Count++; + + // Perform MD until maxStep is reached or total walltime is hit + int Count = pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0); // Count is the MD step no. to be performed + t_acc = (MPI_Wtime() - t_init)/60;// tracks time in minutes + while(Count <= pSPARC->MD_maxStep && (t_acc + 1.0*(MPI_Wtime() - t_init)/60) < pSPARC->TWtime){ + t_init = MPI_Wtime(); + #ifdef DEBUG + if(!rank) printf(":MDSTEP: %d\n", Count); + #endif + if (check1){ + output_md = fopen(pSPARC->MDFilename,"a+"); + if (output_md == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); + exit(EXIT_FAILURE); + } + fprintf(output_md,":MDSTEP: %d\n", Count); + } + + if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0) + NVT_NH(pSPARC); + else if(strcmpi(pSPARC->MDMeth,"NVE") == 0) + NVE(pSPARC); + else if(strcmpi(pSPARC->MDMeth,"NVK_G") == 0) + NVK_G(pSPARC); + else if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0) + NPT_NH(pSPARC); + else{ + if (!rank){ + printf("\nCannot recognize MDMeth = \"%s\"\n",pSPARC->MDMeth); + } + exit(EXIT_FAILURE); + } + + MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation + + if(check1) { + fprintf(output_md,":MDTM: %.2f\n", MPI_Wtime() - t_init); + Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the .aimd file + } if(check2 && !(Count % pSPARC->Printrestart_fq)) // printrestart_fq is the frequency at which the restart file is written + PrintMD(pSPARC, 1, print_restart_typ); + + if(access("SPARC.stop", F_OK ) != -1 ){ // If a .stop file exists in the folder then the run will be terminated + pSPARC->MDCount++; + break; + } + if(check1) + fclose(output_md); + #ifdef DEBUG + if (!rank) printf("Time taken by MDSTEP %d: %.3f s.\n", Count, (MPI_Wtime() - t_init)); + #endif + if(!rank){ + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"MD step time : %.3f (sec)\n", (MPI_Wtime() - t_init)); + fclose(output_fp); + } + + pSPARC->MDCount ++; + Count ++; + t_acc += (MPI_Wtime() - t_init)/60; + } // end while loop - MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation + } else { // Carry out the above procedure in slightly modified printing manner for NPT_NP and NPH ensemble + // File output_md stores all the desirable properties from a MD run + FILE *output_md; - if(check1) { - fprintf(output_md,":MDTM: %.2f\n", MPI_Wtime() - t_init); - Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the .aimd file - } if(check2 && !(Count % pSPARC->Printrestart_fq)) // printrestart_fq is the frequency at which the restart file is written - PrintMD(pSPARC, 1, print_restart_typ); - - if(access("SPARC.stop", F_OK ) != -1 ){ // If a .stop file exists in the folder then the run will be terminated + if (pSPARC->PrintMDout == 1 && !rank && pSPARC->MD_Nstep > 0){ + output_md = fopen(pSPARC->MDFilename,"w"); + if (output_md == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); + exit(EXIT_FAILURE); + } + pSPARC->MDCount = -1; + Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file pSPARC->MDCount++; - break; + + // if(pSPARC->RestartFlag == 0){ + // fprintf(output_md,":MDSTEP: %d\n", 1); + // fprintf(output_md,":MDTM: %.2f\n", (MPI_Wtime() - t_init)); + // MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation + // Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the output_md file + // } + + fclose(output_md); } - if(check1) - fclose(output_md); -#ifdef DEBUG - if (!rank) printf("Time taken by MDSTEP %d: %.3f s.\n", Count, (MPI_Wtime() - t_init)); -#endif - if(!rank){ - output_fp = fopen(pSPARC->OutFilename,"a"); - if (output_fp == NULL) { - printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); - exit(EXIT_FAILURE); - } - fprintf(output_fp,"MD step time : %.3f (sec)\n", (MPI_Wtime() - t_init)); - fclose(output_fp); - } - pSPARC->MDCount ++; - Count ++; - t_acc += (MPI_Wtime() - t_init)/60; - } // end while loop + pSPARC->MDCount++; + pSPARC->elecgs_Count++; + + // Perform MD until maxStep is reached or total walltime is hit + int Count = pSPARC->MDCount + pSPARC->restartCount; // Count is the MD step no. to be performed + #ifdef DEBUG + if(!rank) printf(":MDSTEP: %d\n", Count); + #endif + + t_acc = (MPI_Wtime() - t_init)/60;// tracks time in minutes + while(Count <= pSPARC->MD_maxStep && (t_acc + 1.0*(MPI_Wtime() - t_init)/60) < pSPARC->TWtime){ + t_init = MPI_Wtime(); + + NPT_NP_and_NPH(pSPARC, avgvel, maxvel, mindis); + + // This is true, restart happens from the instance when position are at time = t, whereas momenta are lagging behind by dt/2, so they belong to time = t-dt/2 (unlike printing all quantities to an MD file, which happens when all quantities belong to time = t, and in-sync with each other) + if(check2 && !(Count % pSPARC->Printrestart_fq)) // printrestart_fq is the frequency at which the restart file is written + PrintMD(pSPARC, 1, print_restart_typ); + + if(access("SPARC.stop", F_OK ) != -1 ){ // If a .stop file exists in the folder then the run will be terminated + pSPARC->MDCount++; + break; + } + pSPARC->MDCount ++; + Count ++; + t_acc += (MPI_Wtime() - t_init)/60; + } // end while loop + + } + + if(check2){ pSPARC->MDCount --; print_restart_typ = 1; @@ -195,6 +254,10 @@ void main_MD(SPARC_OBJ *pSPARC) { free(avgvel); free(maxvel); free(mindis); + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH") == 0){ + free(pSPARC->ion_vel_fractional); + free(pSPARC->Pm_ion); + } } /** @@ -295,83 +358,128 @@ void Initialize_MD(SPARC_OBJ *pSPARC) { pSPARC->thermos_T = pSPARC->thermos_Ti; pSPARC->prtarget /= 29421.02648438959; // transfer from GPa to Ha/Bohr^3 - pSPARC->volumeCell = pSPARC->Jacbdet*pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; + pSPARC->volumeCell = pSPARC->Jacbdet * pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0]*pSPARC->LatVec[0] + pSPARC->LatVec[1]*pSPARC->LatVec[1] + pSPARC->LatVec[2]*pSPARC->LatVec[2]); pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3]*pSPARC->LatVec[3] + pSPARC->LatVec[4]*pSPARC->LatVec[4] + pSPARC->LatVec[5]*pSPARC->LatVec[5]); pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6]*pSPARC->LatVec[6] + pSPARC->LatVec[7]*pSPARC->LatVec[7] + pSPARC->LatVec[8]*pSPARC->LatVec[8]); Calculate_ionic_stress(pSPARC); } - // Variables for NPT_NP - if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 && pSPARC->RestartFlag != 1){ + // Variables for NPT_NP and NPH + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH") == 0) && pSPARC->RestartFlag != 1){ int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - pSPARC->volumeCell = pSPARC->Jacbdet*pSPARC->range_x*pSPARC->range_y*pSPARC->range_z; - pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0]*pSPARC->LatVec[0] + pSPARC->LatVec[1]*pSPARC->LatVec[1] + pSPARC->LatVec[2]*pSPARC->LatVec[2]); - pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3]*pSPARC->LatVec[3] + pSPARC->LatVec[4]*pSPARC->LatVec[4] + pSPARC->LatVec[5]*pSPARC->LatVec[5]); - pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6]*pSPARC->LatVec[6] + pSPARC->LatVec[7]*pSPARC->LatVec[7] + pSPARC->LatVec[8]*pSPARC->LatVec[8]); - pSPARC->maxTimeIter = 30; + pSPARC->volumeCell = pSPARC->Jacbdet * pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; + if (pSPARC->Flag_latvec_scale == 1){ + pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0] * pSPARC->LatVec[0] + pSPARC->LatVec[1] * pSPARC->LatVec[1] + pSPARC->LatVec[2]* pSPARC->LatVec[2]); + pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3] * pSPARC->LatVec[3] + pSPARC->LatVec[4] * pSPARC->LatVec[4] + pSPARC->LatVec[5] * pSPARC->LatVec[5]); + pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6] * pSPARC->LatVec[6] + pSPARC->LatVec[7] * pSPARC->LatVec[7] + pSPARC->LatVec[8] * pSPARC->LatVec[8]); + } + else{ + pSPARC->initialLatVecLength[0] = 1; pSPARC->initialLatVecLength[1] = 1; pSPARC->initialLatVecLength[2] = 1; + } + + pSPARC->maxTimeIter = 100; + + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if(pSPARC->NPT_NP_bmass == 0.0) { + if (!rank) { + printf("Mass of barostat variable cannot be zero in NPT_NP. Please input valid amount of mass of baro variable.\n"); + exit(EXIT_FAILURE); + } + } + } + + if(strcmpi(pSPARC->MDMeth,"NPH") == 0){ + if(pSPARC->NPH_bmass == 0.0) { + if (!rank) { + printf("Mass of barostat variable cannot be zero in NPH. Please input valid amount of mass of baro variable.\n"); + exit(EXIT_FAILURE); + } + } + } - if(pSPARC->NPT_NP_bmass == 0.0) { + fetch_MD_cell_ingredients(pSPARC, false); + pSPARC->pressure_external /= CONST_HA_BOHR3_GPA; // transfer from GPa to Ha/Bohr^3 + for (int i = 0; i < 6; i++){ + pSPARC->stress_external[i] /= CONST_HA_BOHR3_GPA; // transfer from GPa to Ha/Bohr^3 + } + pSPARC->external_stress_cartesian[0] = pSPARC->stress_external[0]; pSPARC->external_stress_cartesian[4] = pSPARC->stress_external[1]; pSPARC->external_stress_cartesian[8] = pSPARC->stress_external[2]; + pSPARC->external_stress_cartesian[1] = pSPARC->stress_external[3]; pSPARC->external_stress_cartesian[2] = pSPARC->stress_external[4]; pSPARC->external_stress_cartesian[3] = pSPARC->stress_external[3]; + pSPARC->external_stress_cartesian[5] = pSPARC->stress_external[5]; pSPARC->external_stress_cartesian[6] = pSPARC->stress_external[4]; pSPARC->external_stress_cartesian[7] = pSPARC->stress_external[5]; + + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 && (pSPARC->NPT_NP_qmass == 0.0)){ if (!rank) { - printf("Mass of barostat variable cannot be zero. Please input valid amount of mass of baro variable.\n"); + printf("Mass of thermostat variable cannot be zero in NPT_NP ensemble. Please input valid amount of mass of thermo variable\n"); exit(EXIT_FAILURE); } } - pSPARC->range_x_velo = 0.0; - pSPARC->G_NPT_NP[0] = pow(pSPARC->range_x, 2.0); - pSPARC->range_y_velo = 0.0; - pSPARC->G_NPT_NP[1] = pow(pSPARC->range_y, 2.0); - pSPARC->range_z_velo = 0.0; - pSPARC->G_NPT_NP[2] = pow(pSPARC->range_z, 2.0); - - pSPARC->scale = 1.0; // better to move to initialization.c - // pSPARC->prtarget = 6.0 // input variable, unit in GPa - pSPARC->prtarget /= 29421.02648438959; // transfer from GPa to Ha/Bohr^3 - - if(pSPARC->NPT_NP_qmass == 0.0) { - if (!rank) { - printf("Mass of thermostat variable cannot be zero. Please input valid amount of mass of thermo variable.\n"); - exit(EXIT_FAILURE); + + if(strcmpi(pSPARC->MDMeth,"NPH") == 0){ + pSPARC->NPT_NP_qmass = 0; // Internally we are setting NPT_NP_qmass to 0; as rest of the functionality is entirely same as NPT_NP so we are using the same functions for NPH + if (!rank) { + printf("Mass of thermostat variable is zero in NPH ensemble\n"); } - } + } + + pSPARC->SNOSE[0] = 1.0; // S variable of the thermostat @ current timestep (t) + pSPARC->SNOSE[1] = 0.0; // Ps/Ms or initial velocity of thermostat + pSPARC->SNOSE[2] = pSPARC->SNOSE[0]; // S variable of the thermostat @ previous timestep (t-dt) - pSPARC->S_NPT_NP = 1.0; - pSPARC->Sv_NPT_NP = 0.0; - pSPARC->thermos_Ti = pSPARC->ion_T; pSPARC->thermos_T = pSPARC->thermos_Ti; - if (pSPARC->NPTscaleVecs[0] == 1) - pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_x*pSPARC->range_x_velo/pSPARC->G_NPT_NP[0]; - else - pSPARC->Pm_NPT_NP[0] = 0.0; - if (pSPARC->NPTscaleVecs[1] == 1) - pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_y*pSPARC->range_y_velo/pSPARC->G_NPT_NP[1]; - else - pSPARC->Pm_NPT_NP[1] = 0.0; - if (pSPARC->NPTscaleVecs[2] == 1) - pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)/pSPARC->S_NPT_NP*2*pSPARC->range_z*pSPARC->range_z_velo/pSPARC->G_NPT_NP[2]; - else - pSPARC->Pm_NPT_NP[2] = 0.0; + pSPARC->ion_vel_fractional = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + if (pSPARC->ion_vel_fractional == NULL) { + fprintf(stderr, "Error: Memory allocation failed for fractional ionic velocity array.\n"); + exit(EXIT_FAILURE); + } + pSPARC->Pm_ion = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + if (pSPARC->Pm_ion == NULL) { + fprintf(stderr, "Error: Memory allocation failed for ionic momentum array.\n"); + exit(EXIT_FAILURE); + } } - else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { // restart + else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH") == 0) { // restart int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - pSPARC->volumeCell = pSPARC->Jacbdet*pSPARC->range_x*pSPARC->range_y*pSPARC->range_z; - pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0]*pSPARC->LatVec[0] + pSPARC->LatVec[1]*pSPARC->LatVec[1] + pSPARC->LatVec[2]*pSPARC->LatVec[2]); - pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3]*pSPARC->LatVec[3] + pSPARC->LatVec[4]*pSPARC->LatVec[4] + pSPARC->LatVec[5]*pSPARC->LatVec[5]); - pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6]*pSPARC->LatVec[6] + pSPARC->LatVec[7]*pSPARC->LatVec[7] + pSPARC->LatVec[8]*pSPARC->LatVec[8]); - pSPARC->maxTimeIter = 30; - pSPARC->G_NPT_NP[0] = pSPARC->range_x * pSPARC->range_x; - pSPARC->G_NPT_NP[1] = pSPARC->range_y * pSPARC->range_y; - pSPARC->G_NPT_NP[2] = pSPARC->range_z * pSPARC->range_z; + pSPARC->maxTimeIter = 100; + + //fetch_MD_cell_ingredients_restart(pSPARC); + + pSPARC->pressure_external /= CONST_HA_BOHR3_GPA; // transfer from GPa to Ha/Bohr^3 + for (int i = 0; i < 6; i++){ + pSPARC->stress_external[i] /= CONST_HA_BOHR3_GPA; // transfer from GPa to Ha/Bohr^3 + }// transfer from GPa to Ha/Bohr^3 + pSPARC->external_stress_cartesian[0] = pSPARC->stress_external[0]; pSPARC->external_stress_cartesian[4] = pSPARC->stress_external[1]; pSPARC->external_stress_cartesian[8] = pSPARC->stress_external[2]; + pSPARC->external_stress_cartesian[1] = pSPARC->stress_external[3]; pSPARC->external_stress_cartesian[2] = pSPARC->stress_external[4]; pSPARC->external_stress_cartesian[3] = pSPARC->stress_external[3]; + pSPARC->external_stress_cartesian[5] = pSPARC->stress_external[5]; pSPARC->external_stress_cartesian[6] = pSPARC->stress_external[4]; pSPARC->external_stress_cartesian[7] = pSPARC->stress_external[5]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->external_stress_lattice, 3); + + //double temp_mat[9]; + //cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_lattice, 3, 0.0, temp_mat, 3); + //cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, temp_mat, 3, 0.0, pSPARC->external_stress_lattice, 3); + - // pSPARC->thermos_Ti = pSPARC->elec_T; + if(strcmpi(pSPARC->MDMeth,"NPH")==0){ + pSPARC->NPT_NP_qmass = 0; + pSPARC->SNOSE[0] = 1.0; + pSPARC->SNOSE[1] = 0.0; + pSPARC->SNOSE[2] = pSPARC->SNOSE[0]; + } + // pSPARC->thermos_Ti = pSPARC->elec_T; pSPARC->thermos_T = pSPARC->thermos_Ti; // It comes from restart file! - pSPARC->prtarget /= 29421.02648438959; // transfer from GPa to Ha/Bohr^3 - Calculate_ionic_stress(pSPARC); + + //Calculate_ionic_stress(pSPARC); + + //Pm_ion memory allocation already done within 'RestartMD' function as that is being MPI communicated + pSPARC->ion_vel_fractional = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + if (pSPARC->ion_vel_fractional == NULL) { + fprintf(stderr, "Error: Memory allocation failed for ionic fractional velocity array.\n"); + exit(EXIT_FAILURE); + } } if(pSPARC->RestartFlag == 0){ @@ -482,9 +590,15 @@ void Initialize_MD(SPARC_OBJ *pSPARC) { #ifdef DEBUG // Statistics to be set to zero initially - pSPARC->mean_TE_ext = pSPARC->std_TE_ext = 0.0; - pSPARC->mean_elec_T = pSPARC->mean_ion_T = pSPARC->mean_TE = pSPARC->mean_KE = pSPARC->mean_PE = pSPARC->mean_U = pSPARC->mean_Entropy = 0.0; - pSPARC->std_elec_T = pSPARC->std_ion_T = pSPARC->std_TE = pSPARC->std_KE = pSPARC->std_PE = pSPARC->std_U = pSPARC->std_Entropy = 0.0; + + pSPARC->mean_TE_ext = pSPARC->std_TE_ext = 0.0; + pSPARC->mean_elec_T = pSPARC->mean_ion_T = pSPARC->mean_TE = pSPARC->mean_KE = pSPARC->mean_PE = pSPARC->mean_U = pSPARC->mean_Entropy = 0.0; pSPARC->mean_internal_pressure = 0.0; + pSPARC->std_elec_T = pSPARC->std_ion_T = pSPARC->std_TE = pSPARC->std_KE = pSPARC->std_PE = pSPARC->std_U = pSPARC->std_Entropy = 0.0; pSPARC->std_internal_pressure = 0.0; + for (int i = 0; i < 9; i++){ + pSPARC->mean_total_internal_stress[i] = 0.0; + pSPARC->std_total_internal_stress[i] = 0.0; + } + #endif } @@ -680,7 +794,6 @@ void Leapfrog_part1(SPARC_OBJ *pSPARC) { pSPARC->atom_pos[count * 3 + 2] += pSPARC->MD_dt * pSPARC->ion_vel[count * 3 + 2]; count ++; } - } /* @@ -706,8 +819,7 @@ void Leapfrog_part2(SPARC_OBJ *pSPARC) { } } -} - +} /** @ brief: Perform molecular dynamics keeping number of particles, volume of the cell and kinetic energy constant i.e. NVK with Gaussian thermostat. @@ -716,7 +828,6 @@ void Leapfrog_part2(SPARC_OBJ *pSPARC) { void NVK_G(SPARC_OBJ *pSPARC) { // Calculate velocity at next half time step Calc_vel1_G(pSPARC); - // Charge extrapolation (for better rho_guess) elecDensExtrapolation(pSPARC); // Check position of atom near the boundary and apply wraparound in case of PBC, otherwise show error if the atom is too close to the boundary for bounded domain @@ -1324,27 +1435,29 @@ void hamiltonian_NPT_NH(SPARC_OBJ *pSPARC){ -/* -@ brief function to perform NPT MD simulation with Nose-Poincare, wherein number of particles, pressure and temperature are kept constant -Reference: Hernández, E. "Metric-tensor flexible-cell algorithm for isothermal–isobaric molecular dynamics simulations." +/** + *@brief function to perform NPT MD simulation with Nose-Poincare, wherein number of particles, pressure and temperature are kept constant. +Also performs NPH MD simulation , wherein number of particles, pressure and enthalpy (or generalized enthalpy of Thurston in case of anisotropic external stress) are kept constant. +NPH in this scheme is same as NPT_NP wherein Mass of thermostat is zero. So same functions are used. +Reference for NPT_NP and NPH: Hernández, E. "Metric-tensor flexible-cell algorithm for isothermal–isobaric molecular dynamics simulations." .Hereafter referred to as the 'Hernandez paper'. The Journal of Chemical Physics 115, no. 22 (2001): 10282-10290. +Additional Reference for NPH: Souza, Ivo, and JoséLuís Martins. "Metric tensor as the dynamical variable for variable-cell-shape molecular dynamics." +Physical Review B 55.14 (1997): 8733. */ -void NPT_NP (SPARC_OBJ *pSPARC) { +void NPT_NP_and_NPH(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Bcast(&pSPARC->stress, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); MPI_Bcast(&pSPARC->stress_i, 9, MPI_DOUBLE, 0, MPI_COMM_WORLD); - // calculate Hamiltonian of the NPT_NP system. - initialize_Hamiltonian(pSPARC); - // updating momentums of thermostat and barostat variables and particles in the first half step in NPT_NP. - updateMomentum_FirstHalf(pSPARC); - // updating momentums of thermostat and barostat variables and particles in the second half step in NPT_NP. - updateMomentum_SecondHalf(pSPARC); - // updating value of thermostat variable and length of cell and positions of particles in NPT_NP. - updatePosition(pSPARC); + + //Calculate initial hamitonian + if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)){ + NPT_NP_and_NPH_init_hamiltonian(pSPARC); + } + //NPT_NPH_main routine + NPT_NPH_main(pSPARC, avgvel, maxvel, mindis); // Reinitialize mesh size and related variables after changing size of cell reinitialize_mesh_NPT(pSPARC); - // Charge extrapolation (for better rho_guess) elecDensExtrapolation(pSPARC); // Check position of atom near the boundary and apply wraparound in case of PBC, otherwise show error if the atom is too close to the boundary for bounded domain @@ -1353,388 +1466,1227 @@ void NPT_NP (SPARC_OBJ *pSPARC) { Calculate_Properties(pSPARC); //Calculate_electronicGroundState(pSPARC); pSPARC->elecgs_Count++; - #ifdef DEBUG - if (!rank) printf("\nend NPT_NP timestep %d\n", pSPARC->MDCount + 1); - #endif } -/* - @ brief: initialize momentum of barostat variables Pm, and calculate Hamiltonian of the system +/** + *@brief function to compute transpose of a matrix and adds it to the original matrix +*/ +void transpose_and_add(double *matrix1){ + //performs matrix1 = matrix1 + transpose(matrix1) + // Diagonals: m[i][i] = m[i][i] + m[i][i] + matrix1[0] *= 2.0; matrix1[4] *= 2.0; matrix1[8] *= 2.0; + + // Off-diagonals: sum then assign to both sides + double s01 = matrix1[1] + matrix1[3]; // (0,1) + (1,0) + double s02 = matrix1[2] + matrix1[6]; // (0,2) + (2,0) + double s12 = matrix1[5] + matrix1[7]; // (1,2) + (2,1) + + matrix1[1] = matrix1[3] = s01; + matrix1[2] = matrix1[6] = s02; + matrix1[5] = matrix1[7] = s12; +} + +/** + *@brief function to be called during 'restart' of NPT_NP and NPH to initialize the cell ingredients such as 'full_lattice' (lattice vectors scaled by LATVEC scale, or LatUVec scaled by cell), reciprocal lattice, metric tensor, reciprocal metic tensor, angle between cell lattice vectors, cell volume, etc +In essence similar to 'fetch_MD_cell_ingredients' below, but called during 'restart' of NPT_NP and NPH */ -void initialize_Hamiltonian(SPARC_OBJ *pSPARC){ +void fetch_MD_cell_ingredients_restart(SPARC_OBJ *pSPARC){ int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - double ktemp; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); - if (pSPARC->NPTscaleVecs[0] == 1) - pSPARC->Pm_NPT_NP[0] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_x*pSPARC->range_x_velo / pow(pSPARC->G_NPT_NP[0], 2.0); - else - pSPARC->Pm_NPT_NP[0] = 0; - if (pSPARC->NPTscaleVecs[1] == 1) - pSPARC->Pm_NPT_NP[1] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_y*pSPARC->range_y_velo / pow(pSPARC->G_NPT_NP[1], 2.0); - else - pSPARC->Pm_NPT_NP[1] = 0; - if (pSPARC->NPTscaleVecs[2] == 1) - pSPARC->Pm_NPT_NP[2] = pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) / pSPARC->S_NPT_NP * 2.0 *pSPARC->range_z*pSPARC->range_z_velo / pow(pSPARC->G_NPT_NP[2], 2.0); - else - pSPARC->Pm_NPT_NP[2] = 0; + double old_cell[9]; double oldLatVec[9]; - pSPARC->KE = 0.0; - int ityp, atm; - int count = 0; - for(ityp = 0; ityp < pSPARC->Ntypes; ityp++){ - for(atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){ - pSPARC->KE += 0.5 * pSPARC->Mass[ityp] * (pow(pSPARC->ion_vel[count * 3], 2.0) + pow(pSPARC->ion_vel[count * 3 + 1], 2.0) + pow(pSPARC->ion_vel[count * 3 + 2], 2.0)); - count ++; + //Compute Cell lattice vectors (scaled by LATVEC scale) + if (pSPARC->Flag_latvec_scale == 0){ + for (int i = 0; i < 3; i++) { + pSPARC->full_lattice[i] = pSPARC->LatUVec[i] * pSPARC->range_x; + pSPARC->full_lattice[i+3] = pSPARC->LatUVec[i + 3] * pSPARC->range_y; + pSPARC->full_lattice[i+6] = pSPARC->LatUVec[i + 6] * pSPARC->range_z; } } + else{ + for (int i = 0; i < 3; i++) { + pSPARC->full_lattice[i] = pSPARC->LatVec[i] * pSPARC->latvec_scale_x; + pSPARC->full_lattice[i+3] = pSPARC->LatVec[i+3] * pSPARC->latvec_scale_y; + pSPARC->full_lattice[i+6] = pSPARC->LatVec[i+6] * pSPARC->latvec_scale_z; + } - pSPARC->Kther = 0.5 * pSPARC->NPT_NP_qmass * pow(pSPARC->Sv_NPT_NP, 2.0); - ktemp = pSPARC->kB * pSPARC->thermos_T; - pSPARC->Uther = (double)pSPARC->dof * log(pSPARC->S_NPT_NP) * ktemp; - - double a[3]; - for (int i = 0; i < 3; i++){ - a[i] = 1.0 / (pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) * pSPARC->Pm_NPT_NP[i] * pSPARC->G_NPT_NP[i]; } - pSPARC->Kbaro = 0.5 * pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0) * (a[0]*a[0] + a[1]*a[1] + a[2]*a[2]); - pSPARC->Ubaro = pSPARC->prtarget * pSPARC->volumeCell; + //Compute metric_tensor (G) in real-space (not reciprocal space) + cblas_dgemm(CblasRowMajor,CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, pSPARC->full_lattice, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->metric_tensor, 3); + + if (pSPARC->Flag_latvec_scale == 1){ // for Flag_latvec_scale == 0, the update for 'range_x,y,z' has already happened within restart function + pSPARC->range_x = sqrt( pSPARC->metric_tensor[0] ); + pSPARC->range_y = sqrt( pSPARC->metric_tensor[4] ); + pSPARC->range_z = sqrt( pSPARC->metric_tensor[8] ); + + pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0] * pSPARC->LatVec[0] + pSPARC->LatVec[1] * pSPARC->LatVec[1] + pSPARC->LatVec[2]* pSPARC->LatVec[2]); + pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3] * pSPARC->LatVec[3] + pSPARC->LatVec[4] * pSPARC->LatVec[4] + pSPARC->LatVec[5] * pSPARC->LatVec[5]); + pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6] * pSPARC->LatVec[6] + pSPARC->LatVec[7] * pSPARC->LatVec[7] + pSPARC->LatVec[8] * pSPARC->LatVec[8]); + } + else{ + pSPARC->initialLatVecLength[0] = 1; pSPARC->initialLatVecLength[1] = 1; pSPARC->initialLatVecLength[2] = 1; + } + + //Assign full_lattice to LatVec for updating various quantities in 'Cart2nonCart_transformMat' + for (int i = 0; i < 9; i++){oldLatVec[i] = pSPARC->LatVec[i];} + for (int i = 0; i < 9; i++){pSPARC->LatVec[i] = pSPARC->full_lattice[i];} + + //Update LatUVec, Jacbdet, metricT, gradT, lapcT (this function updates all quantites based on 'LatVec' variable as input, but we actually want it based on 'full_lattice' variable, which contains all the cell lattice vectors updates, so we do the step above this to assign full_lattice to LatVec) + Cart2nonCart_transformMat(pSPARC); + pSPARC->volumeCell = pSPARC->Jacbdet * pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; + + //Reassign LatVec it old values + for (int i = 0; i < 9; i++){pSPARC->LatVec[i] = oldLatVec[i];} + + // Update/Calculate new angles between lattice vectors (only for inference, not used anywhere in the code) + double cos_gamma_new = pSPARC->metric_tensor[1] / (pSPARC->range_x * pSPARC->range_y); + double cos_beta_new = pSPARC->metric_tensor[2] / (pSPARC->range_x * pSPARC->range_z); + double cos_alpha_new = pSPARC->metric_tensor[5] / (pSPARC->range_y * pSPARC->range_z); + + pSPARC->angle_12 = acos(cos_gamma_new) * 180 / M_PI; + pSPARC->angle_13 = acos(cos_beta_new) * 180 / M_PI; + pSPARC->angle_23 = acos(cos_alpha_new) * 180 / M_PI; - double sumAllHamilTerms = pSPARC->Etot; - sumAllHamilTerms += pSPARC->KE + pSPARC->Kther + pSPARC->Uther + pSPARC->Kbaro + pSPARC->Ubaro; - if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)) { - pSPARC->init_Hamil_NPT_NP = sumAllHamilTerms; + //Update reciprocal lattice vectors, reciprocal metric tensor + for (int i = 0; i < 9; i++){ + old_cell[i] = pSPARC->full_lattice[i]; } - pSPARC->Hamiltonian_NPT_NP = pSPARC->S_NPT_NP * (sumAllHamilTerms - pSPARC->init_Hamil_NPT_NP); - #ifdef DEBUG - if (rank == 0) { - printf("\n"); - printf("rank %d", rank); - printf("ENERGY of time step %d\n", pSPARC->MDCount + 1); - printf("kinetic energy (Ha) : %12.9f\n", pSPARC->KE); - printf("potential energy (Ha) : %12.9f\n", pSPARC->Etot); - printf("barostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kbaro); - printf("thermostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kther); - printf("barostat potential energy (Ha) : %12.9f\n", pSPARC->Ubaro); - printf("thermostat potential energy (Ha): %12.9f\n", pSPARC->Uther); - printf("Sum of all energy terms (Ha) : %12.9f\n", sumAllHamilTerms); - printf("Hamiltonian (Ha) : %12.9f\n", pSPARC->Hamiltonian_NPT_NP); + + // Calculate the inverse of lattice-vector + double U[9]; double S[3]; double VT[9]; double superb[2]; double temp_mat[9]; + double S_inv[9] = {0}; + + /* Calculating pinv(LatVec): This is necessary because for extremely skewed LV, the LV maybe close to singular */ + // Compute SVD of LatVec(LV) first: LV = U * S * V^T + LAPACKE_dgesvd(LAPACK_ROW_MAJOR, 'A', 'A', 3, 3, old_cell, 3, S, U, 3, VT, 3, superb); + + // First compute S^{-1} + for (int i = 0; i < 3; i++) { + if (S[i] > 1e-12) S_inv[i * 3 + i] = 1.0 / S[i]; } - #endif + + // Compute LV^{-1} = V * S^{-1} * U^T + // Note that since full_lattice is rowMajor, reciprocal_lattice is columnMajor + // i.e. the reciprocal lattice vectors (of full_lattice) are stored column-wise + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, VT, 3, S_inv, 3, 0.0, temp_mat, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, temp_mat, 3, U, 3, 0.0, pSPARC->reciprocal_lattice, 3); + // Now computing reciprocal metric tensor, + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, pSPARC->reciprocal_lattice, 3, 0.0, pSPARC->reciprocal_metric_tensor, 3); + } -/* - @ brief: update momentum of thermostat and barostat variables in a half step, update momentum/mass (not velocity!) of particles in a step +/** + *@brief function to initialize the cell ingredients for NPT_NP or NPH, and for updating the cell ingredients in each step. +To compute 'full_lattice' (lattice vectors 'LatVec' scaled by LATVEC SCALE or LatUVec scaled by cell), and corresponding: reciprocal_lattice, metric_tensor, reciprocal_matric_tensor, initialLatVecAngles, rotation_matrix, angle between cell lattice vectors, velocity of cell lattice vectors, update volume of the cell etc */ -void updateMomentum_FirstHalf(SPARC_OBJ *pSPARC) { - double ktemp; - double Ga1[3]; - double B[3]; - double Ga3[3]; - double PmA[3]; - double Sa; - +void fetch_MD_cell_ingredients(SPARC_OBJ *pSPARC, bool update_cell){ int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - // update momentum of thermostat variable in a half step - ktemp = pSPARC->kB * pSPARC->thermos_T; - Sa = (pSPARC->KE - pSPARC->Etot - pSPARC->dof*ktemp*(log(pSPARC->S_NPT_NP) + 1) - pSPARC->Kbaro - pSPARC->Ubaro - pSPARC->Kther + pSPARC->init_Hamil_NPT_NP)/pSPARC->NPT_NP_qmass; - pSPARC->Sv_NPT_NP += Sa * pSPARC->MD_dt / 2.0; - #ifdef DEBUG - if (rank == 0) { - printf("Sa is %12.9f\n", Sa); - printf("Sv_NPT_NP in the 1st half step is %12.9f\n", pSPARC->Sv_NPT_NP); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + double old_cell[9]; double new_cell[9]; + + if (update_cell == false){ // Update_cell == false only initializes the cell parameters and basic key ingredients used in NPT_NP and NPH ensemble; such as full_lattice, metric_tensor, reciprocal_metric_tensor ...etc, to be used when doing first step of MD + + for (int i = 0; i < 3; i++) { + pSPARC->full_lattice[i] = pSPARC->LatUVec[i] * pSPARC->range_x; + pSPARC->full_lattice[i+3] = pSPARC->LatUVec[i + 3] * pSPARC->range_y; + pSPARC->full_lattice[i+6] = pSPARC->LatUVec[i + 6] * pSPARC->range_z; + } + + //Compute metric_tensor (G) in real-space (not reciprocal space) + cblas_dgemm(CblasRowMajor,CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, pSPARC->full_lattice, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->metric_tensor, 3); + + // Cosine of Angles between cell lattice vectors (useful in case of restricting lattice vectors rotation in NPT_NP and NPH simulations) + pSPARC->initialLatVecAngles[0] = pSPARC->metric_tensor[5] / (pSPARC->range_y * pSPARC->range_z); // cos_alpha (angle between b and c) + pSPARC->initialLatVecAngles[1] = pSPARC->metric_tensor[2] / (pSPARC->range_x * pSPARC->range_z); // cos_beta (angle between a and c) + pSPARC->initialLatVecAngles[2] = pSPARC->metric_tensor[1] / (pSPARC->range_x * pSPARC->range_y); // cos_gamma (angle between a and b) + + pSPARC->angle_12 = acos(pSPARC->initialLatVecAngles[2]) * 180 / M_PI; + pSPARC->angle_13 = acos(pSPARC->initialLatVecAngles[1]) * 180 / M_PI; + pSPARC->angle_23 = acos(pSPARC->initialLatVecAngles[0]) * 180 / M_PI; + } - #endif - double diagElecStress[3], innerControlStress[3]; - diagElecStress[0] = pSPARC->stress[0] - pSPARC->stress_i[0]; - diagElecStress[1] = pSPARC->stress[3] - pSPARC->stress_i[3]; - diagElecStress[2] = pSPARC->stress[5] - pSPARC->stress_i[5]; - // innerControlStress is used for adding confinements on the scale of lattice vectors, such as |a|=|b|. - innerControlStress[0] = diagElecStress[0]; - innerControlStress[1] = diagElecStress[1]; - innerControlStress[2] = diagElecStress[2]; - if (pSPARC->NPTconstraintFlag == 1) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[1]) / 2; - innerControlStress[1] = innerControlStress[0]; - } else if (pSPARC->NPTconstraintFlag == 2) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[2]) / 2; - innerControlStress[2] = innerControlStress[0]; - } else if (pSPARC->NPTconstraintFlag == 3) { - innerControlStress[1] = (diagElecStress[1] + diagElecStress[2]) / 2; - innerControlStress[2] = innerControlStress[1]; - } else if (pSPARC->NPTconstraintFlag == 4) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[1] + diagElecStress[2]) / 3; - innerControlStress[1] = innerControlStress[0]; - innerControlStress[2] = innerControlStress[0]; - } - // update momentum of barostat variables in a half step - for (int i = 0; i < 3; i++){ - if (pSPARC->NPTscaleVecs[i] == 1) { - Ga1[i] = innerControlStress[i] * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; - B[i] = 1.0 / (pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) * pow(pSPARC->Pm_NPT_NP[i],2.0) * pSPARC->G_NPT_NP[i]; - Ga3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - pSPARC->Kbaro) / pSPARC->G_NPT_NP[i]; - PmA[i] = Ga1[i] + B[i] + Ga3[i]; - pSPARC->Pm_NPT_NP[i] -= pSPARC->MD_dt * pSPARC->S_NPT_NP / 2.0 * PmA[i]; - #ifdef DEBUG - if (rank == 0){ - // printf("pSPARC->pres is %12.9f, pSPARC->pres_i is %12.9f, pSPARC->volumeCell is %12.9f, pSPARC->G_NPT_NP[%d] is %12.9f\n", pSPARC->pres, pSPARC->pres_i, pSPARC->volumeCell, i, pSPARC->G_NPT_NP[i]); - printf("PmA[%d] is %12.9f\n", i, PmA[i]); - printf("pSPARC->Pm_NPT_NP[%d] in 1st half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); + // Rotated cell, such that the lattice vectors are: LatVec1 = (a,0,0); LatVec2 = (b1, b2, 0); LatVec3 = (c1,c2,c3) + new_cell[0] = sqrt(pSPARC->metric_tensor[0]); + new_cell[1] = 0; + new_cell[2] = 0; + + new_cell[3] = pSPARC->metric_tensor[3] / sqrt(pSPARC->metric_tensor[0]); + new_cell[4] = sqrt( pSPARC->metric_tensor[4]- pSPARC->metric_tensor[3] * pSPARC->metric_tensor[3] / pSPARC->metric_tensor[0]); + new_cell[5] = 0; + + new_cell[6] = pSPARC->metric_tensor[6] / sqrt(pSPARC->metric_tensor[0]); + new_cell[7] = ( pSPARC->metric_tensor[0] * pSPARC->metric_tensor[7] - pSPARC->metric_tensor[3] * pSPARC->metric_tensor[6]) / sqrt(pSPARC->metric_tensor[0] * pSPARC->metric_tensor[0] * pSPARC->metric_tensor[4] - pSPARC->metric_tensor[0] * pSPARC->metric_tensor[3] * pSPARC->metric_tensor[3]); + new_cell[8] = sqrt(pSPARC->metric_tensor[8] - new_cell[6] * new_cell[6] - new_cell[7] * new_cell[7]); + + if (update_cell == true){ //update_cell == true is used to update the lattice_vectors of full cell, reciprocal metric tensor, reciprocal lattice vectors, cell volume, cell lattice vectors velocities and basically all the parameters that needs to be updated accounting the change in cell lattice vectors lengths and angles; to be used after the first step of MD (and at the end of each MD step). + //Update full cell's lattice vectors + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, new_cell, 3, pSPARC->rotation_matrix, 3, 0.0, pSPARC->full_lattice, 3); + + //Update range_x, range_y, range_z, volumeCell, + pSPARC->range_x = sqrt( pSPARC->metric_tensor[0] ); + pSPARC->range_y = sqrt( pSPARC->metric_tensor[4] ); + pSPARC->range_z = sqrt( pSPARC->metric_tensor[8] ); + + //Assign full_lattice to LatVec for updating various quantities in 'Cart2nonCart_transformMat' + double oldLatVec[9]; + for (int i = 0; i < 9; i++){oldLatVec[i] = pSPARC->LatVec[i];} + for (int i = 0; i < 9; i++){pSPARC->LatVec[i] = pSPARC->full_lattice[i];} + + //Update LatUVec, Jacbdet, metricT, gradT, lapcT (this function updates all quantites based on 'LatVec' variable as input, but we actually want it based on 'full_lattice' variable, which contains all the cell lattice vectors updates, so we do the step above this to assign full_lattice to LatVec) + Cart2nonCart_transformMat(pSPARC); + pSPARC->volumeCell = pSPARC->Jacbdet * pSPARC->range_x * pSPARC->range_y * pSPARC->range_z; + + //Reassign LatVec it old values + for (int i = 0; i < 9; i++){pSPARC->LatVec[i] = oldLatVec[i];} + + // Update/Calculate new angles between lattice vectors + pSPARC->angle_12 = acos( pSPARC->metric_tensor[1] / (pSPARC->range_x * pSPARC->range_y) ) * 180 / M_PI; + pSPARC->angle_13 = acos( pSPARC->metric_tensor[2] / (pSPARC->range_x * pSPARC->range_z) ) * 180 / M_PI; + pSPARC->angle_23 = acos( pSPARC->metric_tensor[5] / (pSPARC->range_y * pSPARC->range_z) ) * 180 / M_PI; + + //Update LATVEC_SCALE and LatVec + if (pSPARC->Flag_latvec_scale == 1){ + // LatVec just accounts for change in orientation/angles + for (int i = 0; i < 3; i++){ + pSPARC->LatVec[i] = pSPARC->LatUVec[i] * pSPARC->initialLatVecLength[0]; + pSPARC->LatVec[i+3] = pSPARC->LatUVec[i+3] * pSPARC->initialLatVecLength[1]; + pSPARC->LatVec[i+6] = pSPARC->LatUVec[i+6] * pSPARC->initialLatVecLength[2]; } - #endif + + // LATVEC_SCALE accounts for change in lengths + pSPARC->latvec_scale_x = pSPARC->range_x / pSPARC->initialLatVecLength[0]; + pSPARC->latvec_scale_y = pSPARC->range_y / pSPARC->initialLatVecLength[1]; + pSPARC->latvec_scale_z = pSPARC->range_z / pSPARC->initialLatVecLength[2]; + } + } - // update momentum/mass of particles (reminder: not velocity!) in a step - int ityp, atm; - int count = 0; - for(ityp = 0; ityp < pSPARC->Ntypes; ityp++){ - for(atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){ - pSPARC->ion_accel[count * 3] = pSPARC->forces[count * 3] / pSPARC->Mass[ityp]; - pSPARC->ion_accel[count * 3 + 1] = pSPARC->forces[count * 3 + 1] / pSPARC->Mass[ityp]; - pSPARC->ion_accel[count * 3 + 2] = pSPARC->forces[count * 3 + 2] / pSPARC->Mass[ityp]; - pSPARC->ion_vel[count * 3] = pSPARC->ion_vel[count * 3] * pSPARC->S_NPT_NP + pSPARC->MD_dt * pSPARC->S_NPT_NP * pSPARC->ion_accel[count * 3]; - pSPARC->ion_vel[count * 3 + 1] = pSPARC->ion_vel[count * 3 + 1] * pSPARC->S_NPT_NP + pSPARC->MD_dt * pSPARC->S_NPT_NP * pSPARC->ion_accel[count * 3 + 1]; - pSPARC->ion_vel[count * 3 + 2] = pSPARC->ion_vel[count * 3 + 2] * pSPARC->S_NPT_NP + pSPARC->MD_dt * pSPARC->S_NPT_NP * pSPARC->ion_accel[count * 3 + 2]; - // for now they are not velocity! - count ++; - } + //Update reciprocal lattice vectors, reciprocal metric tensor + for (int i = 0; i < 9; i++){ + old_cell[i] = pSPARC->full_lattice[i]; } -} + + // Calculate the inverse of lattice-vector + double U[9]; double S[3]; double VT[9]; double superb[2]; double temp_mat[9]; + double S_inv[9] = {0}; -/* - @ brief: update momentum of thermostat and barostat variables in the second half step -*/ -void updateMomentum_SecondHalf(SPARC_OBJ *pSPARC) { - int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); + /* Calculating pinv(LatVec): This is necessary because for extremely skewed LV, the LV maybe close to singular */ + // Compute SVD of LatVec(LV) first: LV = U * S * V^T + LAPACKE_dgesvd(LAPACK_ROW_MAJOR, 'A', 'A', 3, 3, old_cell, 3, S, U, 3, VT, 3, superb); - double PmTmp[3], PmNew[3]; - int i; - for (i = 0; i < 3; i++){ - PmTmp[i] = pSPARC->Pm_NPT_NP[i]; - } - // update momentum of barostat variables in the second half time step - int judge = 0; - int timeIter = 0; - double G1[3], Gatmp1[3], Gatmp2[3], Gatmp3[3], PmAtmp[3]; - double KbaroTmp = 0; - - double diagElecStress[3], innerControlStress[3]; - diagElecStress[0] = pSPARC->stress[0] - pSPARC->stress_i[0]; - diagElecStress[1] = pSPARC->stress[3] - pSPARC->stress_i[3]; - diagElecStress[2] = pSPARC->stress[5] - pSPARC->stress_i[5]; - // innerControlStress is used for adding confinements on the scale of lattice vectors, such as |a|=|b|. - innerControlStress[0] = diagElecStress[0]; - innerControlStress[1] = diagElecStress[1]; - innerControlStress[2] = diagElecStress[2]; - if (pSPARC->NPTconstraintFlag == 1) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[1]) / 2; - innerControlStress[1] = innerControlStress[0]; - } else if (pSPARC->NPTconstraintFlag == 2) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[2]) / 2; - innerControlStress[2] = innerControlStress[0]; - } else if (pSPARC->NPTconstraintFlag == 3) { - innerControlStress[1] = (diagElecStress[1] + diagElecStress[2]) / 2; - innerControlStress[2] = innerControlStress[1]; - } else if (pSPARC->NPTconstraintFlag == 4) { - innerControlStress[0] = (diagElecStress[0] + diagElecStress[1] + diagElecStress[2]) / 3; - innerControlStress[1] = innerControlStress[0]; - innerControlStress[2] = innerControlStress[0]; - } - - while (judge == 0) { - timeIter++; - KbaroTmp = 0; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - G1[i] = 1 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; - KbaroTmp += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2 * pow(G1[i],2.0); - } + // First compute S^{-1} + for (int i = 0; i < 3; i++) { + if (S[i] > 1e-12) S_inv[i * 3 + i] = 1.0 / S[i]; + } + + // Compute LV^{-1} = V * S^{-1} * U^T + // Note that since full_lattice is rowMajor, reciprocal_lattice is columnMajor + // i.e. the reciprocal lattice vectors (of full_lattice) are stored column-wise + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, VT, 3, S_inv, 3, 0.0, temp_mat, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, temp_mat, 3, U, 3, 0.0, pSPARC->reciprocal_lattice, 3); + // Now computing reciprocal metric tensor, + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, pSPARC->reciprocal_lattice, 3, 0.0, pSPARC->reciprocal_metric_tensor, 3); + + if (update_cell == false){ + //Rotation_matrix = reciprocal_lattice@new_cell as we want: new_cell@Rotation_matrix.T = old_cell; + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, new_cell, 3, 0.0, pSPARC->rotation_matrix, 3); + + //Initiating cell lattice vectors velocity as zero + for (int i = 0; i < 9; i++){ + pSPARC->lattice_avg_velo[i] = 0.0; } - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - Gatmp1[i] = innerControlStress[i] * pSPARC->volumeCell / 2.0 / pSPARC->G_NPT_NP[i]; - Gatmp2[i] = G1[i] * PmTmp[i]; - Gatmp3[i] = (pSPARC->prtarget * pSPARC->volumeCell / 2.0 - KbaroTmp) / pSPARC->G_NPT_NP[i]; - PmAtmp[i] = Gatmp1[i] + Gatmp2[i] + Gatmp3[i]; - PmNew[i] = pSPARC->Pm_NPT_NP[i] - pSPARC->MD_dt / 2.0 * pSPARC->S_NPT_NP * PmAtmp[i]; - } + } + + //If updating the cell, then also calculate the velocity of cell lattice vectors (only useful in 1st MD step (if starting with nonzero lattice vector velocities: but as of now this step is not really useful, as we are by default only supporting zero initializing for lattice vector velocities)) + else { + double temp_mat_2[9] = {0.0}; double temp_mat_3[9]; + + for (int i = 0; i < 9; i++){ + temp_mat_3[i] = pSPARC->Pm_metric_tensor[i]; } - judge = 1; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - if (fabs(PmNew[i] - PmTmp[i]) > 1e-7){ - judge = 0; - } - PmTmp[i] = PmNew[i]; - } + + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + cblas_dscal(9, pSPARC->SNOSE[2] / ( pSPARC->NPT_NP_bmass * pSPARC->volumeCell * pSPARC->volumeCell ), temp_mat_3, 1); } - if (timeIter > pSPARC->maxTimeIter){ - judge = 1; - if (rank == 0) - printf("Reminder: The barostat momentum Pm_NPT_NP does not converge in %d timesteps.\n", pSPARC->maxTimeIter); + else { + cblas_dscal(9, pSPARC->SNOSE[2] / ( pSPARC->NPH_bmass * pSPARC->volumeCell * pSPARC->volumeCell ), temp_mat_3, 1); } - } - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - pSPARC->Pm_NPT_NP[i] = PmTmp[i]; - #ifdef DEBUG - if (rank == 0) - printf("pSPARC->Pm_NPT_NP[%d] in 2nd half step is %12.9f\n", i, pSPARC->Pm_NPT_NP[i]); - #endif + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->metric_tensor, 3, temp_mat_3, 3, 0.0, temp_mat_2, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, temp_mat_2, 3, pSPARC->metric_tensor, 3, 0.0, temp_mat_3, 3); + + for (int i = 0; i < 9; i++){ + temp_mat_2[i] = 0.0; } + + temp_mat_2[0] = 0.5 * temp_mat_3[0] / (new_cell[0]); + temp_mat_2[1] = 0.0; + temp_mat_2[2] = 0.0; + + temp_mat_2[3] = (temp_mat_3[3] - temp_mat_2[0] * new_cell[3]) / new_cell[0]; + temp_mat_2[4] = (0.5 * temp_mat_3[4] - temp_mat_2[3] * new_cell[3]) / new_cell[4]; + temp_mat_2[5] = 0.0; + + temp_mat_2[6] = (temp_mat_3[6] - temp_mat_2[0] * new_cell[6]) / new_cell[0]; + temp_mat_2[7] = (temp_mat_3[7] - temp_mat_2[6] * new_cell[3] - temp_mat_2[3] * new_cell[6] - temp_mat_2[4] * new_cell[7]) / new_cell[4]; + temp_mat_2[8] = (0.5 * temp_mat_3[8] - temp_mat_2[6] * new_cell[6] - temp_mat_2[7] * new_cell[7]) / new_cell[8]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, temp_mat_2, 3, pSPARC->rotation_matrix, 3, 0.0, pSPARC->lattice_avg_velo, 3); } +} + +/** + *@brief function to compute the kinetic energy (and temperature) of the ionic particles in NPT_NP and NPH ensemble +*/ +void Calculate_Ionic_particles_Kinetic_energy(SPARC_OBJ *pSPARC){ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); - // update thermostat velocity in the second half time step + double vector[3]={0.0}; pSPARC->KE = 0.0; - int ityp, atm; + int count = 0; - for(ityp = 0; ityp < pSPARC->Ntypes; ityp++){ - for(atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){ - pSPARC->KE += 0.5 * pSPARC->Mass[ityp] * (pow(pSPARC->ion_vel[count * 3], 2.0) + pow(pSPARC->ion_vel[count * 3 + 1], 2.0) + pow(pSPARC->ion_vel[count * 3 + 2], 2.0)); - count ++; + for (int ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + for (int atm = 0; atm < pSPARC->nAtomv[ityp]; atm++) { + cblas_dgemv(CblasRowMajor, CblasNoTrans, 3, 3, 1.0, pSPARC->reciprocal_metric_tensor, 3, &pSPARC->Pm_ion[count*3], 1, 0.0, vector, 1); + pSPARC->KE += cblas_ddot(3, vector, 1, &pSPARC->Pm_ion[count*3], 1) / pSPARC->Mass[ityp]; + count++; } } - pSPARC->KE /= pow(pSPARC->S_NPT_NP, 2.0); // from momentum/mass to true velocity - pSPARC->Kbaro = 0.0; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - G1[i] = 1.0 / (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) * PmTmp[i] * pSPARC->G_NPT_NP[i]; - pSPARC->Kbaro += (pSPARC->NPT_NP_bmass * pow(pSPARC->volumeCell, 2.0)) / 2.0 * pow(G1[i],2.0); - } - } - double factor; - double ktemp = pSPARC->kB * pSPARC->thermos_T; - factor = pSPARC->MD_dt / 2.0 * (pSPARC->dof*ktemp*(log(pSPARC->S_NPT_NP) + 1) - pSPARC->KE + pSPARC->Etot + pSPARC->Kbaro + pSPARC->Ubaro - pSPARC->init_Hamil_NPT_NP) - pSPARC->NPT_NP_qmass*pSPARC->Sv_NPT_NP; - #ifdef DEBUG - if (rank == 0) - printf("factor is %12.9f\n", factor); - #endif - if ((1.0 - factor*pSPARC->MD_dt/pSPARC->NPT_NP_qmass) < 0.0){ - if (rank == 0) - printf("The mass of thermostat variable NPT_NP_qmass is too small. Please try a larger thermostat mass."); - exit(EXIT_FAILURE); - } - pSPARC->Sv_NPT_NP = -2.0 * factor / (pSPARC->NPT_NP_qmass * (1.0 + sqrt(1.0 - factor * pSPARC->MD_dt / pSPARC->NPT_NP_qmass))); - #ifdef DEBUG - if (rank == 0) - printf("Sv_NPT_NP in the 2nd half step is %12.9f\n", pSPARC->Sv_NPT_NP); - #endif + + pSPARC->KE = 0.5 * pSPARC->KE / ( pSPARC->SNOSE[0] * pSPARC->SNOSE[0] ); + pSPARC->ion_T = 2 * pSPARC->KE /(pSPARC->kB * pSPARC->dof); //Update Ionic temperature; } -/* - @ brief: update positions of particles, value of thermostat variable and barostat variables in the step +/** + *@brief function to compute the kinetic stress of the ionic particles in NPT_NP and NPH ensemble */ -void updatePosition(SPARC_OBJ *pSPARC) { +void Calculate_Kinetic_stress(SPARC_OBJ *pSPARC){ int rank; - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - - int judge = 0; - // update value of thermostat variable S_NPT_NP - double Stemp = pSPARC->S_NPT_NP; - double Snew; - int timeIter = 0; - while (judge == 0) { - timeIter++; - Snew = pSPARC->S_NPT_NP + pSPARC->MD_dt / 2.0 * (pSPARC->S_NPT_NP + Stemp) * pSPARC->Sv_NPT_NP; - if (fabs(Snew - Stemp) < 1e-7) { - judge = 1; - } - Stemp = Snew; - if (timeIter > pSPARC->maxTimeIter) { - judge = 1; - if (rank == 0) - printf("Reminder: The value of thermostat variable S_NPT_NP does not converge in %d iterations.\n", pSPARC->maxTimeIter); - } + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + for (int i = 0; i < 9; i++){ + pSPARC->kinetic_stress[i] = 0.0; //Initialize kinetic stress to 0 + } + + int count = 0; + for(int ityp = 0; ityp < pSPARC->Ntypes; ityp++){ + for(int atm = 0; atm < pSPARC->nAtomv[ityp]; atm++){ + pSPARC->kinetic_stress[0] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3] * pSPARC->ion_vel_fractional[count*3]; + pSPARC->kinetic_stress[1] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3] * pSPARC->ion_vel_fractional[count*3+1]; + pSPARC->kinetic_stress[2] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3] * pSPARC->ion_vel_fractional[count*3+2]; + pSPARC->kinetic_stress[4] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3+1] * pSPARC->ion_vel_fractional[count*3+1]; + pSPARC->kinetic_stress[5] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3+1] * pSPARC->ion_vel_fractional[count*3+2]; + pSPARC->kinetic_stress[8] += pSPARC->Mass[ityp] * pSPARC->ion_vel_fractional[count*3+2] * pSPARC->ion_vel_fractional[count*3+2]; + count++; + } + } + + pSPARC->kinetic_stress[3] = pSPARC->kinetic_stress[1]; + pSPARC->kinetic_stress[6] = pSPARC->kinetic_stress[2]; + pSPARC->kinetic_stress[7] = pSPARC->kinetic_stress[5]; + + cblas_dscal(9, 0.5 / (pSPARC->SNOSE[0] * pSPARC->SNOSE[0]), pSPARC->kinetic_stress, 1); +} + +/** + *@brief function to compute the initial hamiltonian of the system in NPT_NP and NPH ensemble. +Only called once during the 1st step of MD. Not to be called after restart. +*/ +void NPT_NP_and_NPH_init_hamiltonian(SPARC_OBJ *pSPARC){ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + + //Initialize some useful constants + double baro_const1; + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + baro_const1 = pSPARC->NPT_NP_bmass * pSPARC->volumeCell * pSPARC->volumeCell; // M_G*det(G) in the Hernandez paper + } + else { + baro_const1 = pSPARC->NPH_bmass * pSPARC->volumeCell * pSPARC->volumeCell; // M_G*det(G) in the Hernandez paper + } + double baro_const2 = baro_const1 / pSPARC->SNOSE[2]; + double baro_const3 = 1.0 / baro_const1; + double ktemp = pSPARC->kB * pSPARC->thermos_T; + + //Initialize empty temporary matrices and vectors + double temp_mat[9]; double temp_mat_a[9]; double temp_mat_b[9]; + + // ------------------------------------- BEGIN: Calculating Hamiltonian (Eqn 10)----------------------------------// + + // Calculating kinetic energy of ions + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, pSPARC->SNOSE[2], pSPARC->ion_vel, 3, pSPARC->reciprocal_lattice, 3, 0.0, pSPARC->ion_vel_fractional, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0, pSPARC->ion_vel_fractional, 3, pSPARC->metric_tensor, 3, 0.0, pSPARC->Pm_ion, 3); + int count = 0; + for (int ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + cblas_dscal(3 * pSPARC->nAtomv[ityp], pSPARC->Mass[ityp], &pSPARC->Pm_ion[count], 1); + count = count + 3 * pSPARC->nAtomv[ityp]; + } + // Calculate kinetic energy and kinetic stress + Calculate_Kinetic_stress(pSPARC); //Calculate kinetic stress with the initial distribution of Ionic particles velocity + Calculate_Ionic_particles_Kinetic_energy(pSPARC); //Term 1 in Eqn.10 Hernandez paper + + // Calculating thermostat energies + pSPARC->Kther = 0.5 * pSPARC->NPT_NP_qmass * pSPARC->SNOSE[1] * pSPARC->SNOSE[1]; //Kinetic; Term 6 in Eqn.10 Hernandez paper + pSPARC->Uther = (double)pSPARC->dof * log(pSPARC->SNOSE[0]) * ktemp; //Entropic; Term 7 in Eqn.10 Hernandez paper + + + // Calculating barostat energies + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, 3, 3, 3, 1.0, pSPARC->full_lattice, 3, pSPARC->lattice_avg_velo, 3, 0.0, pSPARC->Pm_metric_tensor, 3); + transpose_and_add(pSPARC->Pm_metric_tensor); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_metric_tensor, 3, pSPARC->Pm_metric_tensor, 3, 0.0, temp_mat, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, temp_mat, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->Pm_metric_tensor, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, baro_const3 * baro_const2, pSPARC->Pm_metric_tensor, 3, pSPARC->metric_tensor, 3, 0.0, temp_mat_a, 3); + + //Since these are 3x3 matrix, transposing without for loop (for avoiding loop overhead cost) + temp_mat_b[0] = temp_mat_a[0]; temp_mat_b[4] = temp_mat_a[4]; temp_mat_b[8] = temp_mat_a[8]; + temp_mat_b[1] = temp_mat_a[3]; temp_mat_b[2] = temp_mat_a[6]; temp_mat_b[5] = temp_mat_a[7]; + temp_mat_b[3] = temp_mat_a[1]; temp_mat_b[6] = temp_mat_a[2]; temp_mat_b[7] = temp_mat_a[5]; + + pSPARC->Kbaro = 0.5 * baro_const1 * cblas_ddot(9, temp_mat_a, 1, temp_mat_b, 1);//Kinetic; Term 3 in Eqn.10 in Hernandez paper + pSPARC->Ubaro = pSPARC->pressure_external * pSPARC->volumeCell; //Potential; Term 4 in Eqn.10 in Hernandez paper + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->external_stress_lattice, 3); + + //cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_lattice, 3, 0.0, temp_mat, 3); + //cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, temp_mat, 3, 0.0, pSPARC->external_stress_lattice, 3); + + pSPARC->Ubaro += 0.5 * cblas_ddot(9, pSPARC->external_stress_lattice, 1, pSPARC->metric_tensor, 1); //Potential; Term 5 in Eqn.10 in Hernandez paper + + + double sumAllHamilTerms; + sumAllHamilTerms = pSPARC->KE + pSPARC->Etot + pSPARC->Kther + pSPARC->Uther + pSPARC->Kbaro + pSPARC->Ubaro; //Etot is 2nd term in Eqn. 10 in Hernandez paper + + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)) { + pSPARC->init_Hamil_NPT_NP = sumAllHamilTerms; //Initial Hamiltonian H0 + } + pSPARC->Hamiltonian_NPT_NP = pSPARC->SNOSE[0] * (sumAllHamilTerms - pSPARC->init_Hamil_NPT_NP); //Eqn. 8 in the Hernandez paper + } + else { + if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)) { + pSPARC->init_Hamil_NPH = sumAllHamilTerms; //Initial Hamiltonian H0 + } + pSPARC->Hamiltonian_NPH = pSPARC->SNOSE[0] * (sumAllHamilTerms - pSPARC->init_Hamil_NPH); //Eqn. 8 in the Hernandez paper + } + + #ifdef DEBUG + if (rank == 0) { + printf("within init"); + printf("\n"); + printf("rank %d", rank); + printf("ENERGY of time step %d\n", pSPARC->MDCount + 1); + printf("kinetic energy (Ha) : %12.9f\n", pSPARC->KE); + printf("potential energy (Ha) : %12.9f\n", pSPARC->Etot); + printf("barostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kbaro); + printf("thermostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kther); + printf("barostat potential energy (Ha) : %12.9f\n", pSPARC->Ubaro); + printf("thermostat potential energy (Ha): %12.9f\n", pSPARC->Uther); + printf("Sum of all energy terms (Ha) : %12.9f\n", sumAllHamilTerms); + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + printf("Hamiltonian (Ha) : %12.9f\n", pSPARC->Hamiltonian_NPT_NP); + } + else { + printf("Hamiltonian (Ha) : %12.9f\n", pSPARC->Hamiltonian_NPH); + } } - #ifdef DEBUG - if (rank == 0) - printf("Stemp is %12.9f\n", Stemp); #endif - // update values of barostat variables G_NPT_NP - double Gtmp[3], Gnew[3], Gpig[3], GpigOld[3]; - int i; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - Gtmp[i] = pSPARC->G_NPT_NP[i]; - GpigOld[i] = pow(pSPARC->G_NPT_NP[i], 2.0) * pSPARC->Pm_NPT_NP[i]; - } - } - judge = 0; timeIter = 0; - while (judge == 0){ - timeIter++; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - Gpig[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; - Gnew[i] = pSPARC->G_NPT_NP[i] + pSPARC->MD_dt / 2.0 * (pSPARC->S_NPT_NP/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*GpigOld[i] + Stemp/(pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0))*Gpig[i]); - } + // ------------------------------------- END: Calculating Hamiltonian (Eqn 10)----------------------------------// + +} + +/** + *@brief function is the main function of NPT_NP and NPH ensemble. + It solves Equations 18a to 18g in the Hernández, E. "Metric-tensor flexible-cell algorithm for isothermal–isobaric molecular dynamics simulations." .Hereafter referred to as the 'Hernandez paper'.: + -updates momentum and position of the ionic particles + -updates momentum and position of the thermostat + -update momentum and position of the barostat + -calculate Hamiltonian of the system +*/ +void NPT_NPH_main(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + double ktemp = pSPARC->kB * pSPARC->thermos_T; + int count; + + //Initialize empty temporary matrices and vectors + double temp_mat[9]; double temp_mat_a[9]; double temp_mat_b[9]; double temp_Pm_mat[9]; + double internal_stress_cartesian[9]; + + //Initialize some useful constants + double baro_const1; int NPT_NPH_ANGLES; int NPT_NPHconstraintFlag; int NPT_NPHscaleVecs[3]={0}; + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + NPT_NPH_ANGLES = pSPARC->NPT_NP_ANGLES; + NPT_NPHconstraintFlag = pSPARC->NPTconstraintFlag; + NPT_NPHscaleVecs[0] = pSPARC->NPTscaleVecs[0]; NPT_NPHscaleVecs[1] = pSPARC->NPTscaleVecs[1]; NPT_NPHscaleVecs[2] = pSPARC->NPTscaleVecs[2]; + + baro_const1 = pSPARC->NPT_NP_bmass * pSPARC->volumeCell * pSPARC->volumeCell; // M_G*det(G) in the Hernandez paper + } + else{ + NPT_NPH_ANGLES = pSPARC->NPH_ANGLES; + NPT_NPHconstraintFlag = pSPARC->NPHconstraintFlag; + NPT_NPHscaleVecs[0] = pSPARC->NPHscaleVecs[0]; NPT_NPHscaleVecs[1] = pSPARC->NPHscaleVecs[1]; NPT_NPHscaleVecs[2] = pSPARC->NPHscaleVecs[2]; + + baro_const1 = pSPARC->NPH_bmass * pSPARC->volumeCell * pSPARC->volumeCell; // M_G*det(G) in the Hernandez paper + } + + double baro_const3 = 1.0 / baro_const1; + + if (pSPARC->MDCount == 1){ // Do some checks/setup + //Initialize constraint stress to 0 + for (int i = 0; i < 9; i++){ + pSPARC->constraint_stress[i] = 0.0; + } + } + + // ------------------------------------- BEGIN: Updating Momenta by half step (Eqns. 18g, 18h, 18i)----------------------------------// + double factor; + // bring the momenta of the thermostat variable in time-sync with the positions (since mometa are delayed by dt/2) + // This corresponds Eqn. 18G in the Hernandez paper (Skip this step if doing NPH since thermostat mass = 0) + if (pSPARC->NPT_NP_qmass > 0){ + pSPARC->Kther = 0.5 * pSPARC->NPT_NP_qmass * pSPARC->SNOSE[1] * pSPARC->SNOSE[1]; //Kinetic + factor = (pSPARC->KE - pSPARC->Etot - pSPARC->dof * ktemp * (log(pSPARC->SNOSE[0]) + 1) - pSPARC->Kbaro - pSPARC->Ubaro - pSPARC->Kther + pSPARC->init_Hamil_NPT_NP) ; + pSPARC->SNOSE[1] += 0.5 * factor * pSPARC->MD_dt / pSPARC->NPT_NP_qmass; + #ifdef DEBUG + if (rank == 0) { + printf("factor Eqn.18G is %12.9f\n", factor); + printf("SNOSE[1] in the 1st half step is %12.9f\n", pSPARC->SNOSE[1]); + } + #endif + // Update the kinetic energy of the thermostat + + pSPARC->Kther = 0.5 * pSPARC->NPT_NP_qmass * pSPARC->SNOSE[1] * pSPARC->SNOSE[1]; //Kinetic + pSPARC->Uther = (double)pSPARC->dof * log(pSPARC->SNOSE[0]) * ktemp; //Entropic; Term 7 in Eqn.10 Hernandez paper + + } + + // bring the momenta of the barostat variable in time-sync with the positions (since mometa are delayed by dt/2) + // This setup corresponds Eqn. 18h in the Hernandez paper + internal_stress_cartesian[0] = pSPARC->stress[0]; internal_stress_cartesian[4] = pSPARC->stress[3]; internal_stress_cartesian[8] = pSPARC->stress[5]; + internal_stress_cartesian[1] = pSPARC->stress[1]; internal_stress_cartesian[2] = pSPARC->stress[2]; internal_stress_cartesian[3] = pSPARC->stress[1]; + internal_stress_cartesian[5] = pSPARC->stress[4]; internal_stress_cartesian[6] = pSPARC->stress[2]; internal_stress_cartesian[7] = pSPARC->stress[4]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, internal_stress_cartesian, 3, pSPARC->reciprocal_lattice, 3, 0.0, temp_mat_b, 3); + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 0.5 * pSPARC->volumeCell, pSPARC->reciprocal_lattice, 3, temp_mat_b, 3, 0.0, pSPARC->internal_stress_fractional, 3); //Multiplying by volume since the stress is stored in the units of Ha/bohr^3 + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, baro_const3, pSPARC->Pm_metric_tensor, 3, pSPARC->metric_tensor, 3, 0.0, temp_mat_a, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, temp_mat_a, 3, pSPARC->Pm_metric_tensor, 3, 0.0, temp_mat_b, 3); + + for (int i = 0; i < 9; i++){ + temp_Pm_mat[i] = pSPARC->Pm_metric_tensor[i]; + } + + // Eqn. 18h Hernandez paper + for (int i = 0; i < 9; i++){ + temp_mat[i] = (pSPARC->internal_stress_fractional[i] - pSPARC->kinetic_stress[i]) + (temp_mat_b[i]); + temp_mat[i] += (0.5 * pSPARC->pressure_external * pSPARC->volumeCell - pSPARC->Kbaro) * pSPARC->reciprocal_metric_tensor[i] + 0.5 * pSPARC->external_stress_lattice[i]; + pSPARC->Pm_metric_tensor[i] -= 0.5 * pSPARC->MD_dt * pSPARC->SNOSE[0] * temp_mat[i]; + } + + + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if (pSPARC->NPT_NP_ANGLES == 0){ + compute_constraint_stress(pSPARC, NPT_NPHconstraintFlag, NPT_NPHscaleVecs); } - judge = 1; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - if (fabs(Gnew[i] - Gtmp[i]) > 1e-7) { - judge = 0; + + } + else { + if (pSPARC->NPH_ANGLES == 0){ + compute_constraint_stress(pSPARC, NPT_NPHconstraintFlag, NPT_NPHscaleVecs); + } + } + + //This block below seems redundant, since we already update the momenta based on constraints in function: compute_constraint_stress + for (int i = 0; i < 9; i++){ + temp_mat[i] = pSPARC->internal_stress_fractional[i] + pSPARC->constraint_stress[i] - pSPARC->kinetic_stress[i] + temp_mat_b[i]; + temp_mat[i] += (0.5 * pSPARC->pressure_external * pSPARC->volumeCell - pSPARC->Kbaro) * pSPARC->reciprocal_metric_tensor[i] + 0.5 * pSPARC->external_stress_lattice[i]; + pSPARC->Pm_metric_tensor[i] = temp_Pm_mat[i] - 0.5 * pSPARC->MD_dt * pSPARC->SNOSE[0] * temp_mat[i]; + } + + //Now impose the constraints on it + for (int i = 0; i < 3; i++){ // If any of the lattice vectors is constrained from being rescaled, set its momentum to 0 + if (NPT_NPHscaleVecs[i] == 0){ + pSPARC->Pm_metric_tensor[4 * i] = 0; //setting that corresponding diagonal element to 0 + } + } + + if ( (NPT_NPHscaleVecs[2]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) ){ //Special constraint 1: a and b can vary, c must not vary. Further, the angle between c and a, or between c and b, must be 90 degrees. + pSPARC->Pm_metric_tensor[8] = 0; + pSPARC->Pm_metric_tensor[7] = 0; + pSPARC->Pm_metric_tensor[6] = 0; + pSPARC->Pm_metric_tensor[5] = 0; + pSPARC->Pm_metric_tensor[2] = 0; + } + else if ( (NPT_NPHscaleVecs[1]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ //Special constraint 2: a and c can vary, b must not vary. Further, the angle between b and a, or between b and c, must be 90 degrees. + pSPARC->Pm_metric_tensor[4] = 0; + pSPARC->Pm_metric_tensor[1] = 0; + pSPARC->Pm_metric_tensor[3] = 0; + pSPARC->Pm_metric_tensor[5] = 0; + pSPARC->Pm_metric_tensor[7] = 0; + } + else if ( (NPT_NPHscaleVecs[0]) == 0 && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ //Special constraint 1: b and c can vary, a must not vary. Further, the angle between a and b, or between a and c, must be 90 degrees. + pSPARC->Pm_metric_tensor[0] = 0; + pSPARC->Pm_metric_tensor[1] = 0; + pSPARC->Pm_metric_tensor[2] = 0; + pSPARC->Pm_metric_tensor[3] = 0; + pSPARC->Pm_metric_tensor[6] = 0; + } + + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, baro_const3, pSPARC->Pm_metric_tensor, 3, pSPARC->metric_tensor, 3, 0.0, temp_mat_a, 3); + //Since these are 3x3 matrix, transposing without for loop (for avoiding loop overhead cost) + temp_mat_b[0] = temp_mat_a[0]; temp_mat_b[4] = temp_mat_a[4]; temp_mat_b[8] = temp_mat_a[8]; + temp_mat_b[1] = temp_mat_a[3]; temp_mat_b[2] = temp_mat_a[6]; temp_mat_b[5] = temp_mat_a[7]; + temp_mat_b[3] = temp_mat_a[1]; temp_mat_b[6] = temp_mat_a[2]; temp_mat_b[7] = temp_mat_a[5]; + + //Update the kinetic energy of the barostat + pSPARC->Kbaro = 0.5 * baro_const1 * cblas_ddot(9, temp_mat_a, 1, temp_mat_b, 1);//Kinetic + pSPARC->Ubaro = pSPARC->pressure_external * pSPARC->volumeCell + 0.5 * cblas_ddot(9, pSPARC->external_stress_lattice, 1, pSPARC->metric_tensor, 1); //Potential + + + // bring the momenta of the Ionic particles in time-sync with the positions (since mometa are delayed by dt/2) + // This setup corresponds to Eqn. 18i in Hernandez paper + double *ion_forces_fractional = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + if (ion_forces_fractional == NULL) { + fprintf(stderr, "Error: Memory allocation failed for ionic forces fractional array.\n"); + exit(EXIT_FAILURE); + } + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasTrans, pSPARC->n_atom, 3, 3, 1.0, pSPARC->forces, 3, pSPARC->full_lattice, 3, 0.0, ion_forces_fractional, 3); + // Eqn. 18i: momentum += 0.5 * dt * S * D2C + cblas_daxpy(3 * pSPARC->n_atom, 0.5 * pSPARC->MD_dt * pSPARC->SNOSE[0], ion_forces_fractional, 1, pSPARC->Pm_ion, 1); + //Update the kinetic energy of the Ionic particles + Calculate_Ionic_particles_Kinetic_energy(pSPARC); + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0, pSPARC->Pm_ion, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->ion_vel_fractional, 3); + count = 0; + for (int ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + cblas_dscal(3 * pSPARC->nAtomv[ityp], 1.0 / pSPARC->Mass[ityp], &pSPARC->ion_vel_fractional[count], 1); + count += 3 * pSPARC->nAtomv[ityp]; + } + // Calculate kinetic stress + Calculate_Kinetic_stress(pSPARC); + + // Calculate total internal pressure + for (int i = 0; i < 9; i++){ + pSPARC->total_internal_stress[i] = ( pSPARC->kinetic_stress[i] - pSPARC->internal_stress_fractional[i] - pSPARC->constraint_stress[i] ) / pSPARC->volumeCell; + } + pSPARC->internal_pressure = 2.0 / 3.0 * cblas_ddot(9, pSPARC->total_internal_stress, 1, pSPARC->metric_tensor, 1); + + //Update Hamiltonian + double sumAllHamilTerms = pSPARC->KE + pSPARC->Etot + pSPARC->Kther + pSPARC->Uther + pSPARC->Kbaro + pSPARC->Ubaro; + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + + //TODO: The three lines below which are currently commented can be uncommented in case and checked in future. They are placed here if one wants to check forming the initial hamiltonian at t = 0, currently the initial hamiltonian is formed at t = -dt/2 + + // if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)) { + // pSPARC->init_Hamil_NPT_NP = sumAllHamilTerms ; + // } + pSPARC->Hamiltonian_NPT_NP = pSPARC->SNOSE[0] * (sumAllHamilTerms - pSPARC->init_Hamil_NPT_NP); //Eqn. 8 in the Hernandez paper + } + else { + + //TODO: The three lines below which are currently commented can be uncommented in case and checked in future. They are placed here if one wants to check forming the initial hamiltonian at t = 0, currently the initial hamiltonian is formed at t = -dt/2 + + // if ((pSPARC->MDCount == 1) && (pSPARC->RestartFlag != 1)) { + // pSPARC->init_Hamil_NPH = sumAllHamilTerms ; + // } + pSPARC->Hamiltonian_NPH = pSPARC->SNOSE[0] * (sumAllHamilTerms - pSPARC->init_Hamil_NPH); //Eqn. 8 in the Hernandez paper + } + #ifdef DEBUG + if (rank == 0) { + printf("\n"); + printf("rank %d", rank); + printf("ENERGY of time step %d\n", pSPARC->MDCount + 1); + printf("kinetic energy (Ha) : %12.9f\n", pSPARC->KE); + printf("potential energy (Ha) : %12.9f\n", pSPARC->Etot); + printf("barostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kbaro); + printf("thermostat kinetic energy (Ha) : %12.9f\n", pSPARC->Kther); + printf("barostat potential energy (Ha) : %12.9f\n", pSPARC->Ubaro); + printf("thermostat potential energy (Ha): %12.9f\n", pSPARC->Uther); + printf("Sum of all energy terms (Ha) : %12.9f\n", sumAllHamilTerms); + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + printf("Hamiltonian (Ha) : %12.9f\n", pSPARC->Hamiltonian_NPT_NP); + } + else { + printf("Hamiltonian (Ha) : %12.9f\n", pSPARC->Hamiltonian_NPH); + } + } + #endif + + // For printing, convert the total internal stress, constraint stress and the kinetic stress to cartesian coordinates + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->full_lattice, 3, pSPARC->total_internal_stress, 3, 0.0, temp_mat, 3); //Already divided by volume earlier + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 2.0, temp_mat, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->total_internal_stress, 3); //Mutliplied by 2 so as to remove the effect of previous divisions by 2 in the kinetic_stress, internal_stress_fractional + + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0 / pSPARC->volumeCell, pSPARC->full_lattice, 3, pSPARC->kinetic_stress, 3, 0.0, temp_mat, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 2.0, temp_mat, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->kinetic_stress, 3); //Mutliplied by 2 so as to remove the effect of previous division by 2 in the kinetic_stress, and negated so as to follow SPARC convention of ion-kinetic stress + + cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0 / pSPARC->volumeCell, pSPARC->full_lattice, 3, pSPARC->constraint_stress, 3, 0.0, temp_mat, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 2.0, temp_mat, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->constraint_stress, 3); + + // ------------------------------------- END: Updating Momenta by half step (Eqns. 18g, 18h, 18i)----------------------------------// + + + // ------------------------------------- BEGIN: PRINTING FOR NPT_NP OR NPH ENSEMBLE (this marks the end of one timestep) --------------------------------------// + + // Obtain updated velocities in cartesian coordinates for use in MD_QOI function + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0 / pSPARC->SNOSE[0], pSPARC->ion_vel_fractional, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->ion_vel, 3); + + #ifdef DEBUG + if (!rank) printf("\nend NPT_NP timestep %d\n", pSPARC->MDCount); + #endif + int Count = pSPARC->MDCount + pSPARC->restartCount; + int check1 = (pSPARC->PrintMDout == 1 && !rank); + + FILE *output_md; + FILE *output_fp; + + MD_QOI(pSPARC, avgvel, maxvel, mindis); // calculates the quantities of interest in an MD simulation + if(check1) { + output_md = fopen(pSPARC->MDFilename,"a+"); + if (output_md == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->MDFilename); + exit(EXIT_FAILURE); + } + fprintf(output_md,"\n\n"); + fprintf(output_md,":MDSTEP: %d\n", Count); + fprintf(output_md,":MDTM: %.2f\n", MPI_Wtime() - pSPARC->t_run_md); + Print_fullMD(pSPARC, output_md, avgvel, maxvel, mindis); // prints the QOI in the .aimd file + fclose(output_md); + } + + #ifdef DEBUG + if (!rank) printf("Time taken by MDSTEP %d: %.3f s.\n", Count, (MPI_Wtime() - pSPARC->t_run_md)); + #endif + if(!rank){ + output_fp = fopen(pSPARC->OutFilename,"a"); + if (output_fp == NULL) { + printf("\nCannot open file \"%s\"\n",pSPARC->OutFilename); + exit(EXIT_FAILURE); + } + fprintf(output_fp,"MD step time : %.3f (sec)\n", (MPI_Wtime() - pSPARC->t_run_md)); + fclose(output_fp); + } + + // (this marks the start of MDCount^{th} step ), but do not move pSPARC->MDCount increment here, it is affecting other functions + pSPARC->t_run_md = MPI_Wtime(); + #ifdef DEBUG + if(!rank) printf(":MDSTEP: %d\n", pSPARC->MDCount + pSPARC->restartCount); + #endif + + // ------------------------------------- END: PRINTING FOR NPT_NP OR NPH ENSEMBLE (this marks the beginning of new timestep) --------------------------------------// + + + // ------------------------------------- BEGIN: Updating Momenta by second half step (Eqns. 18a, 18b, 18c) + // And updating the position variable of the themostat if doing NPT_NP emsemble (Eqn. 18d) ----------------------------------// + + // Now we update/Step-up the momenta of the Ionic particles by dt/2 + // This setup corresponds to Eqn. 18a in Hernandez paper + cblas_daxpy(3 * pSPARC->n_atom, 0.5 * pSPARC->MD_dt * pSPARC->SNOSE[0], ion_forces_fractional, 1, pSPARC->Pm_ion, 1); + free(ion_forces_fractional); + //Update the kinetic energy of the Ionic particles + Calculate_Ionic_particles_Kinetic_energy(pSPARC); + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0, pSPARC->Pm_ion, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->ion_vel_fractional, 3); + count = 0; + for (int ityp = 0; ityp < pSPARC->Ntypes; ityp++) { + cblas_dscal(3 * pSPARC->nAtomv[ityp], 1.0 / pSPARC->Mass[ityp], &pSPARC->ion_vel_fractional[count], 1); + count = count + 3 * pSPARC->nAtomv[ityp]; + } + // Calculate kinetic stress + Calculate_Kinetic_stress(pSPARC); + + // Now we update/Step-up the momenta of the barostat by dt/2 + // This setup corresponds to Eqn. 18b in the Hernandez paper + // This needs to be solved iteratively + Update_metric_tensor_momenta_iteratively_half_step(pSPARC); + + //Now impose the constraints on it + for (int i = 0; i < 3; i++){ // If any of the lattice vectors is constrained from being rescaled, set its momentum to 0 + if (NPT_NPHscaleVecs[i] == 0){ + pSPARC->Pm_metric_tensor[4 * i] = 0; //setting that corresponding diagonal element to 0 + } + } + + if ( (NPT_NPHscaleVecs[2]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) ){ //Special constraint 1: a and b can vary, c must not vary. Further, the angle between c and a, or between c and b, must be 90 degrees. + pSPARC->Pm_metric_tensor[8] = 0; + pSPARC->Pm_metric_tensor[7] = 0; + pSPARC->Pm_metric_tensor[6] = 0; + pSPARC->Pm_metric_tensor[5] = 0; + pSPARC->Pm_metric_tensor[2] = 0; + } + else if ( (NPT_NPHscaleVecs[1]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ //Special constraint 2: a and c can vary, b must not vary. Further, the angle between b and a, or between b and c, must be 90 degrees. + pSPARC->Pm_metric_tensor[4] = 0; + pSPARC->Pm_metric_tensor[1] = 0; + pSPARC->Pm_metric_tensor[3] = 0; + pSPARC->Pm_metric_tensor[5] = 0; + pSPARC->Pm_metric_tensor[7] = 0; + } + else if ( (NPT_NPHscaleVecs[0]) == 0 && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ //Special constraint 1: b and c can vary, a must not vary. Further, the angle between a and b, or between a and c, must be 90 degrees. + pSPARC->Pm_metric_tensor[0] = 0; + pSPARC->Pm_metric_tensor[1] = 0; + pSPARC->Pm_metric_tensor[2] = 0; + pSPARC->Pm_metric_tensor[3] = 0; + pSPARC->Pm_metric_tensor[6] = 0; + } + + + // Now we update/Step-up the momenta of the thermostat by dt/2 + // This setup corresponds to Eqn. 18c in the Hernandez paper + // Skip this step if doing NPH ensemble + if (pSPARC->NPT_NP_qmass > 0){ + double factor; + factor = 0.5 * pSPARC->MD_dt *( pSPARC->dof * ktemp * ( log(pSPARC->SNOSE[0]) + 1 ) - pSPARC->KE + pSPARC->Etot + pSPARC->Kbaro + pSPARC->Ubaro - pSPARC->init_Hamil_NPT_NP ) - pSPARC->NPT_NP_qmass * pSPARC->SNOSE[1]; + + #ifdef DEBUG + if (rank == 0) + printf("factor is %12.9f\n", factor); + #endif + if ((1.0 - factor * pSPARC->MD_dt / pSPARC->NPT_NP_qmass) < 0.0){ + if (rank == 0) + printf("WARNING: The mass of thermostat variable NPT_NP_qmass is too small. Please try a larger thermostat mass."); + } + + pSPARC->SNOSE[1] = -2.0 * factor / (pSPARC->NPT_NP_qmass * (1.0 + sqrt(1.0 - factor * pSPARC->MD_dt / pSPARC->NPT_NP_qmass))); + #ifdef DEBUG + if (rank == 0) + printf("SNOSE[1] in the 2nd half step is %12.9f\n", pSPARC->SNOSE[1]); + #endif + } + + + // Now we update/Step-up the Position of the thermostat by dt/2 + // This setup corresponds to Eqn. 18d in the Hernandez paper + double S_new = 1.0; double S_temp = pSPARC->SNOSE[0]; + int TimeIter = 0; + if (pSPARC->NPT_NP_qmass > 0){ // This gets executes when running NPT_NP ensemble (skip if running NPH ensemble) + while (1) { + S_new = pSPARC->SNOSE[0] + 0.5 * pSPARC->MD_dt * (pSPARC->SNOSE[0] + S_temp) * pSPARC->SNOSE[1]; + if (fabs(S_temp - S_new) < 1e-7) { + break; + } + S_temp = S_new; + TimeIter++; + //it iteration count exceeds max iteration counts, exit + if (TimeIter > pSPARC->maxTimeIter){ + if (rank == 0){ + printf("%15.7f \n", S_new); + printf("Reminder: The themostat position SNOSE[0] does not converge to %e tolerance in %d timesteps : stopping\n", 1e-7, pSPARC->maxTimeIter ); + exit(1); } - Gtmp[i] = Gnew[i]; } } - if (timeIter > pSPARC->maxTimeIter) { - judge = 1; - if (rank == 0) - printf("Reminder: The barostat variables G_NPT_NP do not converge in %d iterations.\n", pSPARC->maxTimeIter); + #ifdef DEBUG + if (rank == 0) + printf("S_temp is %12.9f\n", S_temp); + #endif + } + else{ // This gets executes when running NPH ensemble + pSPARC->SNOSE[0] = 1.0; + pSPARC->SNOSE[1] = 0.0; + } + + // ------------------------------------- END: Updating Momenta by second half step (Eqns. 18a, 18b, 18c) + // END: And updating the position variable of the themostat if doing NPT_NP emsemble (Eqn. 18d) ----------------------------------// + + + // ------------------------------------- BEGIN: Updating Components of the metric tensor (Eqn. 18e)----------------------------------// + // And updating the atomic positions (Eqn. 18f), and restoring ionic velocties ----------------------------// + + pSPARC->Kbaro = pSPARC->Kbaro * pSPARC->volumeCell * pSPARC->volumeCell; + + //Eqn. 18e is implicitly solved in the below subroutine + Update_metric_tensor_components_iteratively_full_step(pSPARC, S_new, NPT_NPH_ANGLES, NPT_NPHconstraintFlag); + + //Before updating cell parameters, convert cartesian atomic position coordinates to fractional + double *atom_pos_fractional = (double *)malloc(3 * pSPARC->n_atom * sizeof(double)); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0, pSPARC->atom_pos, 3, pSPARC->reciprocal_lattice, 3, 0.0, atom_pos_fractional, 3); + //Update cell parameters: lattice vectors, reciprocal lattice vectors, volume of the cell, reciprocal metric tensor, cell lattice velocities using the updated metric tensor + fetch_MD_cell_ingredients(pSPARC, true); + //Update Atomic position in fractional coordinates (Eqn. 18f in Hernandez paper) + cblas_daxpy(3 * pSPARC->n_atom, 0.5 * pSPARC->MD_dt * (1.0 / pSPARC->SNOSE[0] + 1.0 / S_new), pSPARC->ion_vel_fractional, 1, atom_pos_fractional, 1); + // Now reconvert atomic positions to cartesian coordinates + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0, atom_pos_fractional, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->atom_pos, 3); + free(atom_pos_fractional); + // Now reconvert velocity of ions to cartesian coordinates (this step is not actually needed, as these ionic velocities are not used anywhere in NPT_NP) + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, pSPARC->n_atom, 3, 3, 1.0 / S_new, pSPARC->ion_vel_fractional, 3, pSPARC->full_lattice, 3, 0.0, pSPARC->ion_vel, 3); + //cblas_dscal(3 * pSPARC->n_atom, 1.0 / S_new, pSPARC->ion_vel_fractional, 1); + + + //Update the Kinetic and Potential energy of the barostat based on new metric tensor and new cell volume + pSPARC->Kbaro = pSPARC->Kbaro / ( pSPARC->volumeCell * pSPARC->volumeCell ); //Kinetic + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, pSPARC->external_stress_lattice, 3); + //cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, pSPARC->volumeCell, pSPARC->external_stress_cartesian, 3, pSPARC->reciprocal_lattice, 3, 0.0, temp_mat, 3); + //cblas_dgemm(CblasRowMajor, CblasTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_lattice, 3, temp_mat, 3, 0.0, pSPARC->external_stress_lattice, 3); + + pSPARC->Ubaro = pSPARC->pressure_external * pSPARC->volumeCell + 0.5 * cblas_ddot(9, pSPARC->external_stress_lattice, 1, pSPARC->metric_tensor, 1); //Potential + + //Update kinetic energy and kinetic stress based on new S + pSPARC->KE *= (pSPARC->SNOSE[0] * pSPARC->SNOSE[0]) / ( S_new * S_new ); + + for (int i = 0; i < 9; i++){ + pSPARC->kinetic_stress[i] *= (pSPARC->SNOSE[0] * pSPARC->SNOSE[0]) / ( S_new * S_new ); + } + + // Update SNOSE[0] to S_new + if (pSPARC->NPT_NP_qmass > 0){ + pSPARC->SNOSE[2] = pSPARC->SNOSE[0]; + pSPARC->SNOSE[0] = S_new; + } + pSPARC->ion_T = 2 * pSPARC->KE /(pSPARC->kB * pSPARC->dof); //Update Ionic temperature; + // ------------------------------------- END: Updating Components of the metric tensor (Eqn. 18e)----------------------------------// + // END:And updating the atomic positions (Eqn. 18f), and restoring ionic velocties --------------------------// +} + + +/** + *@brief function to impose constraints on the update of barostat momentum. To be called once per NPT_NP or NPH step. +If and When this function is called, it imposes a universal constraint of all angles between lattice vectors being FIXED; +This is on top of other constraints explicitly imposed in the function through 'if' condition +*/ +void compute_constraint_stress(SPARC_OBJ *pSPARC, int NPT_NPHconstraintFlag, int *NPT_NPHscaleVecs){ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //Initialize some useful constants + double a_norm; double b_norm; double c_norm; + double da_dt_norm; double db_dt_norm; double dc_dt_norm; + double baro_const4; double thermo_const1; + + //Initialize empty temporary matrices and vectors + double gpi[9]; double gpig[9]; double constraint_velocity[9]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->metric_tensor, 3,pSPARC->Pm_metric_tensor, 3, 0.0, gpi, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, gpi, 3,pSPARC->metric_tensor, 3, 0.0, gpig, 3); + + a_norm = sqrt(pSPARC->full_lattice[0] * pSPARC->full_lattice[0] + pSPARC->full_lattice[1] * pSPARC->full_lattice[1] + pSPARC->full_lattice[2] * pSPARC->full_lattice[2]); + b_norm = sqrt(pSPARC->full_lattice[3] * pSPARC->full_lattice[3] + pSPARC->full_lattice[4] * pSPARC->full_lattice[4] + pSPARC->full_lattice[5] * pSPARC->full_lattice[5]); + c_norm = sqrt(pSPARC->full_lattice[6] * pSPARC->full_lattice[6] + pSPARC->full_lattice[7] * pSPARC->full_lattice[7] + pSPARC->full_lattice[8] * pSPARC->full_lattice[8]); + + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + baro_const4 = pSPARC->SNOSE[0] / (pSPARC->NPT_NP_bmass * pSPARC->volumeCell * pSPARC->volumeCell); // M_G*det(G) in the Hernandez paper + } + else{ + baro_const4 = pSPARC->SNOSE[0] / (pSPARC->NPH_bmass * pSPARC->volumeCell * pSPARC->volumeCell); // M_G*det(G) in the Hernandez paper + } + + da_dt_norm = baro_const4 * gpig[0] / (2.0 * a_norm); + db_dt_norm = baro_const4 * gpig[4] / (2.0 * b_norm); + dc_dt_norm = baro_const4 * gpig[8] / (2.0 * c_norm); + + for (int i = 0; i < 3; i++){ // If any of the lattice vectors is constrained from being rescaled, set its momentum to 0 + if (NPT_NPHscaleVecs[i] == 0){ + gpig[4 * i] = 0; //setting that corresponding diagonal element to 0 } } - double G3[3]; - for (i = 0; i < 3; i++) { - if (pSPARC->NPTscaleVecs[i] == 1) { - pSPARC->G_NPT_NP[i] = Gtmp[i]; - G3[i] = pow(Gtmp[i], 2.0) * pSPARC->Pm_NPT_NP[i]; + + if (NPT_NPHconstraintFlag == 4){ // Cell vectors are constrained to ISOTROPIC scaling; and all angles between lattice vectors are FIXED + gpig[0] = (gpig[0] + gpig[4] + gpig[8]) / 3; + gpig[4] = gpig[0]; + gpig[8] = gpig[0]; + } + + else if (NPT_NPHconstraintFlag == 1){ // |a| = |b| and |c| can vary independently; and all angles between lattice vectors are FIXED + gpig[0] = (gpig[0] + gpig[4]) / 2; + gpig[4] = gpig[0]; + } + + else if (NPT_NPHconstraintFlag == 2){ // |a| = |c| and |b| can vary independently; and all angles between lattice vectors are FIXED + gpig[0] = (gpig[0] + gpig[8]) / 2; + gpig[8] = gpig[0]; + } + + else if (NPT_NPHconstraintFlag == 3){ // |b| = |c| and |a| can vary independently; and all angles between lattice vectors are FIXED + gpig[4] = (gpig[4] + gpig[8]) / 2; + gpig[8] = gpig[4]; + } + + if ( (NPT_NPHscaleVecs[2]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) ){ // Only |a| and |b| varies, no changes in third direction i.e |c| is fixed; and all angles between lattice vectors are FIXED, and further the lattice vector 'c' must be orthogonal to lattice vectors 'a' and 'b' + gpig[8] = 0; + gpig[7] = 0; + gpig[6] = 0; + gpig[5] = 0; + gpig[2] = 0; + } + + else if ( (NPT_NPHscaleVecs[1]) == 0 && (fabs(pSPARC->initialLatVecAngles[0]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ // Only |a| and |c| varies, no changes in third direction i.e |b| is fixed; and all angles between lattice vectors are FIXED, and further the lattice vector 'b' must be orthogonal to lattice vectors 'a' and 'c' + gpig[4] = 0; + gpig[1] = 0; + gpig[3] = 0; + gpig[5] = 0; + gpig[7] = 0; + } + + else if ( (NPT_NPHscaleVecs[0]) == 0 && (fabs(pSPARC->initialLatVecAngles[1]) <= 1e-12) && (fabs(pSPARC->initialLatVecAngles[2]) <= 1e-12) ){ // Only |a| and |b| varies, no changes in third direction i.e |c| is fixed; and all angles between lattice vectors are FIXED, and further the lattice vector 'a' must be orthogonal to lattice vectors 'b' and 'c' + gpig[0] = 0; + gpig[1] = 0; + gpig[2] = 0; + gpig[3] = 0; + gpig[6] = 0; + } + + constraint_velocity[0] = gpig[0] * baro_const4; + constraint_velocity[4] = gpig[4] * baro_const4; + constraint_velocity[8] = gpig[8] * baro_const4; + + //Impose the constraint on angles being FIXED + constraint_velocity[1] = (da_dt_norm * b_norm + a_norm * db_dt_norm) * pSPARC->initialLatVecAngles[2]; + constraint_velocity[2] = (da_dt_norm * c_norm + a_norm * dc_dt_norm) * pSPARC->initialLatVecAngles[1]; + constraint_velocity[5] = (db_dt_norm * c_norm + b_norm * dc_dt_norm) * pSPARC->initialLatVecAngles[0]; + + constraint_velocity[3] = constraint_velocity[1]; + constraint_velocity[6] = constraint_velocity[2]; + constraint_velocity[7] = constraint_velocity[5]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->reciprocal_metric_tensor, 3, constraint_velocity, 3, 0.0, gpi, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0 / baro_const4, gpi, 3, pSPARC->reciprocal_metric_tensor, 3, 0.0, gpig, 3); + + thermo_const1 = 2.0 / (pSPARC->MD_dt * pSPARC->SNOSE[0]); + + // Calculating constraint stress + for (int i = 0; i < 9; i++){ + pSPARC->constraint_stress[i] = thermo_const1 * (pSPARC->Pm_metric_tensor[i] - gpig[i]); + pSPARC->Pm_metric_tensor[i] = gpig[i]; + } +} + +/** + *@brief function to update the Metric tensor components in NPT_NP and NPH ensemble iteratively in one single step (from time = t to t+dt). +This is Eqn. 18e in the Hernandez paper +To be called once per NPT_NP or NPH step. +*/ +void Update_metric_tensor_components_iteratively_full_step(SPARC_OBJ *pSPARC, double S_new, int NPT_NPH_ANGLES, int NPT_NPHconstraintFlag){ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //Initialize some useful constants + bool converged; // determine whether the iteration converges or not + int TimeIter = 0; // current iteration count + const double tolerance = 1e-7; // tolerance criterion for checking convergence + double baro_const11; + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + baro_const11 = 0.5 * pSPARC->MD_dt / (pSPARC->NPT_NP_bmass); + } + else{ + baro_const11 = 0.5 * pSPARC->MD_dt / (pSPARC->NPH_bmass); + } + + double baro_const6 = baro_const11 * pSPARC->SNOSE[0] / (pSPARC->volumeCell * pSPARC->volumeCell); + double baro_const7; + double det_temp_metric_tensor; + double a_norm; double b_norm; double c_norm; + + //Initialize empty temporary matrices and vectors + double gpi[9]; double gpig[9]; double gpig_old[9]; + double temp_metric_tensor[9]; double new_metric_tensor[9]; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, pSPARC->metric_tensor, 3, pSPARC->Pm_metric_tensor, 3, 0.0, gpi, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, gpi, 3, pSPARC->metric_tensor, 3, 0.0, gpig, 3); + + for (int i = 0; i < 9; i++){ + temp_metric_tensor[i] = pSPARC->metric_tensor[i]; + gpig_old[i] = gpig[i]; + } + + while (1){ + + det_temp_metric_tensor = temp_metric_tensor[0] * ( temp_metric_tensor[4] * temp_metric_tensor[8] - temp_metric_tensor[7] * temp_metric_tensor[5] ) + + temp_metric_tensor[1] * ( temp_metric_tensor[5] * temp_metric_tensor[6] - temp_metric_tensor[3] * temp_metric_tensor[8] ) + + temp_metric_tensor[2] * ( temp_metric_tensor[3] * temp_metric_tensor[7] - temp_metric_tensor[6] * temp_metric_tensor[4] ) ; + + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, temp_metric_tensor, 3, pSPARC->Pm_metric_tensor, 3, 0.0, gpi, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, gpi, 3, temp_metric_tensor, 3, 0.0, gpig, 3); + + baro_const7 = baro_const11 * S_new / det_temp_metric_tensor; + + for (int i = 0; i < 9; i++){ + new_metric_tensor[i] = pSPARC->metric_tensor[i] + baro_const6 * gpig_old[i] + baro_const7 * gpig[i]; + } + + converged = true; + for (int i = 0; i < 9; i++){ + if ( fabs(new_metric_tensor[i] - temp_metric_tensor[i]) > tolerance ){ + converged = false; + break; + } + } + + if (converged){ + break; + } else{ + cblas_dscal(9, 0.5 , new_metric_tensor, 1); + transpose_and_add(new_metric_tensor); + for (int i = 0; i < 9; i++){ + temp_metric_tensor[i] = new_metric_tensor[i]; + } + } + + TimeIter++; + //it iteration count exceeds max iteration counts, exit + if (TimeIter > pSPARC->maxTimeIter){ + for(int row = 0; row < 3; row++){ + if (rank == 0){ + printf("%15.7f %15.7f %15.7f\n",new_metric_tensor[row * 3], + new_metric_tensor[row * 3 + 1], new_metric_tensor[row * 3 + 2]); + printf("Reminder The barostat components: metric_tensor does not converge to %e tolerance in %d timesteps : stopping\n", tolerance, pSPARC->maxTimeIter ); + exit(1); + } + } + } + } + + if (NPT_NPH_ANGLES == 0){ + if (NPT_NPHconstraintFlag == 4){ + new_metric_tensor[0] = ( new_metric_tensor[0] + new_metric_tensor[4] + new_metric_tensor[8]) / 3.0; + new_metric_tensor[4] = new_metric_tensor[0]; + new_metric_tensor[8] = new_metric_tensor[0]; + } + + else if (NPT_NPHconstraintFlag == 1){ + new_metric_tensor[0] = ( new_metric_tensor[0] + new_metric_tensor[4] ) / 2.0; + new_metric_tensor[4] = new_metric_tensor[0]; } + + else if (NPT_NPHconstraintFlag == 2){ + new_metric_tensor[0] = ( new_metric_tensor[0] + new_metric_tensor[8] ) / 2.0; + new_metric_tensor[8] = new_metric_tensor[0]; + } + + else if (NPT_NPHconstraintFlag == 3){ + new_metric_tensor[4] = ( new_metric_tensor[4] + new_metric_tensor[8] ) / 2.0; + new_metric_tensor[8] = new_metric_tensor[4]; + } + + a_norm = sqrt( new_metric_tensor[0] ); + b_norm = sqrt( new_metric_tensor[4] ); + c_norm = sqrt( new_metric_tensor[8] ); + + new_metric_tensor[1] = a_norm * b_norm * pSPARC->initialLatVecAngles[2]; + new_metric_tensor[2] = a_norm * c_norm * pSPARC->initialLatVecAngles[1]; + new_metric_tensor[5] = b_norm * c_norm * pSPARC->initialLatVecAngles[0]; + + new_metric_tensor[3] = new_metric_tensor[1]; + new_metric_tensor[6] = new_metric_tensor[2]; + new_metric_tensor[7] = new_metric_tensor[5]; + + for (int i = 0; i < 9; i++){ + temp_metric_tensor[i] = new_metric_tensor[i]; + } + } + + for (int i = 0; i < 9; i++){ + pSPARC->metric_tensor[i] = temp_metric_tensor[i]; } + #ifdef DEBUG if (rank == 0) { - printf("pSPARC->G_NPT_NP[0] is %12.9f\n", pSPARC->G_NPT_NP[0]); - printf("pSPARC->G_NPT_NP[1] is %12.9f\n", pSPARC->G_NPT_NP[1]); - printf("pSPARC->G_NPT_NP[2] is %12.9f\n", pSPARC->G_NPT_NP[2]); + for (int i = 0; i < 9; i++){ + printf("pSPARC->metric_tensor[%d] is %12.9f\n", i, pSPARC->metric_tensor[i]); + } } #endif - // update side lengths of cells and velocities of them - double scalex = sqrt(pSPARC->G_NPT_NP[0]) / pSPARC->range_x; - pSPARC->range_x = sqrt(pSPARC->G_NPT_NP[0]); - double scaley = sqrt(pSPARC->G_NPT_NP[1]) / pSPARC->range_y; - pSPARC->range_y = sqrt(pSPARC->G_NPT_NP[1]); - double scalez = sqrt(pSPARC->G_NPT_NP[2]) / pSPARC->range_z; - pSPARC->range_z = sqrt(pSPARC->G_NPT_NP[2]); - pSPARC->volumeCell = pSPARC->Jacbdet*pSPARC->range_x*pSPARC->range_y*pSPARC->range_z; - if (pSPARC->NPTscaleVecs[0] == 1) - pSPARC->range_x_velo = G3[0] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_x; - else - pSPARC->range_x_velo = 0.0; - if (pSPARC->NPTscaleVecs[1] == 1) - pSPARC->range_y_velo = G3[1] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_y; - else - pSPARC->range_y_velo = 0.0; - if (pSPARC->NPTscaleVecs[2] == 1) - pSPARC->range_z_velo = G3[2] * Stemp / (2.0*pSPARC->NPT_NP_bmass*pow(pSPARC->volumeCell, 2.0)) / pSPARC->range_z; - else - pSPARC->range_z_velo = 0.0; - // update positions of particles, and restore the values of particle velocities - int count = 0; - int atm; - for(atm = 0; atm < pSPARC->n_atom; atm++){ - pSPARC->atom_pos[count * 3] = (pSPARC->atom_pos[count * 3]) * scalex + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3]/Stemp); // - pSPARC->atom_pos[count * 3 + 1] = (pSPARC->atom_pos[count * 3 + 1]) * scaley + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 1]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 1]/Stemp); // - pSPARC->atom_pos[count * 3 + 2] = (pSPARC->atom_pos[count * 3 + 2]) * scalez + pSPARC->MD_dt/2.0 * (pSPARC->ion_vel[count * 3 + 2]/pSPARC->S_NPT_NP + pSPARC->ion_vel[count * 3 + 2]/Stemp); // - pSPARC->ion_vel[count * 3] /= Stemp; - pSPARC->ion_vel[count * 3 + 1] /= Stemp; - pSPARC->ion_vel[count * 3 + 2] /= Stemp; - count ++; + +} + +/** + *@brief function to update the momentum metric tensor (barostat variable) in NPT_NP and NPH ensemble iteratively in one half step (from time = t to t+dt/2). +This is Eqn. 18b in the Hernandez paper +To be called once per NPT_NP or NPH step. The other half update happens within the 'NPT_NP_and_NPH_main' subroutine +*/ +void Update_metric_tensor_momenta_iteratively_half_step(SPARC_OBJ *pSPARC){ + int rank; + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + //Initialize some useful constants + bool converged; // determine whether the iteration converges or not + int TimeIter = 0; // current iteration count + const double tolerance = 1e-12; // tolerance criterion for checking convergence + double baro_const0, baro_const3; + + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + baro_const0 = 0.5 * (pSPARC->NPT_NP_bmass * pSPARC->volumeCell * pSPARC->volumeCell); + baro_const3 = 0.5 / baro_const0; + + } + else{ + baro_const0 = 0.5 * (pSPARC->NPH_bmass * pSPARC->volumeCell * pSPARC->volumeCell); + baro_const3 = 0.5 / baro_const0; + + } + + //Initialize empty temporary matrices and vectors + double temp_mat[9]; + double temp_mat_1[9]; double temp_mat_2[9]; double temp_mat_3[9]; + double temp_Pm_metric_tensor[9]; double new_Pm_metric_tensor[9] = {0.0}; + + for (int i = 0; i < 9; i++){ + temp_Pm_metric_tensor[i] = pSPARC->Pm_metric_tensor[i]; + } + + // Now iteratively solve equation 18b (i.e. find the new momenta of the barostat at time t+dt/2) + while (1){ + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, baro_const3, temp_Pm_metric_tensor, 3, pSPARC->metric_tensor, 3, 0.0, temp_mat_1, 3); + cblas_dgemm(CblasRowMajor, CblasNoTrans, CblasNoTrans, 3, 3, 3, 1.0, temp_mat_1, 3, temp_Pm_metric_tensor, 3, 0.0, temp_mat_2, 3); + + //Transpose + temp_mat_3[0] = temp_mat_1[0]; temp_mat_3[4] = temp_mat_1[4]; temp_mat_3[8] = temp_mat_1[8]; + temp_mat_3[1] = temp_mat_1[3]; temp_mat_3[2] = temp_mat_1[6]; temp_mat_3[5] = temp_mat_1[7]; + temp_mat_3[3] = temp_mat_1[1]; temp_mat_3[6] = temp_mat_1[2]; temp_mat_3[7] = temp_mat_1[5]; + + pSPARC->Kbaro = baro_const0 * cblas_ddot(9, temp_mat_1, 1, temp_mat_3, 1); + + // Eqn. 18b Hernandez paper + for (int i = 0; i < 9; i++){ + temp_mat[i] = pSPARC->internal_stress_fractional[i] - pSPARC->kinetic_stress[i] + temp_mat_2[i]; + temp_mat[i] += (0.5 * pSPARC->pressure_external * pSPARC->volumeCell - pSPARC->Kbaro) * pSPARC->reciprocal_metric_tensor[i] + 0.5 * pSPARC->external_stress_lattice[i]; + new_Pm_metric_tensor[i] = pSPARC->Pm_metric_tensor[i] - 0.5 * pSPARC->MD_dt * pSPARC->SNOSE[0] * temp_mat[i]; + } + + cblas_dscal(9, 0.5 , new_Pm_metric_tensor, 1); + transpose_and_add(new_Pm_metric_tensor); + + //Check convergence + converged = true; + for (int i = 0; i < 9; i++){ + if ( fabs(new_Pm_metric_tensor[i] - temp_Pm_metric_tensor[i]) > tolerance ){ + converged = false; + break; + } + } + + // if yes then break; else resolve + if (converged){ + break; + } else{ + for (int i = 0; i < 9; i++){ + temp_Pm_metric_tensor[i] = new_Pm_metric_tensor[i]; + } + } + + TimeIter++; + //it iteration count exceeds max iteration counts, exit + if (TimeIter > pSPARC->maxTimeIter){ + for(int row = 0; row < 3; row++){ + if (rank == 0){ + printf("%15.7f %15.7f %15.7f\n",new_Pm_metric_tensor[row * 3 + 0], + new_Pm_metric_tensor[row * 3 + 1], new_Pm_metric_tensor[row * 3 + 2]); + printf("Reminder The barostat momentum Pm_metric_tensor does not converge to %e tolerance in %d timesteps : stopping\n", tolerance, pSPARC->maxTimeIter ); + exit(1); + } + } + } + + } + + // As converged, update the metric tensor momenta + for (int i = 0; i < 9; i++){ + pSPARC->Pm_metric_tensor[i] = temp_Pm_metric_tensor[i]; + #ifdef DEBUG + if (rank == 0) + printf("pSPARC->Pm_metric_tensor[%d] in 2nd half step is %12.9f\n", i, pSPARC->Pm_metric_tensor[i]); + #endif } - pSPARC->S_NPT_NP = Stemp; } + /** * @ brief: function to convert non cartesian to cartesian coordinates, from initialization.c */ @@ -1744,7 +2696,7 @@ void nonCart2Cart(double *LatUVec, double *carCoord, double *nonCarCoord) { carCoord[2] = LatUVec[2] * nonCarCoord[0] + LatUVec[5] * nonCarCoord[1] + LatUVec[8] * nonCarCoord[2]; } -/** +/** * @brief: function to convert cartesian to non cartesian coordinates, from initialization.c */ void Cart2nonCart(double *gradT, double *carCoord, double *nonCarCoord) { @@ -1757,8 +2709,8 @@ void Cart2nonCart(double *gradT, double *carCoord, double *nonCarCoord) { * @ brief: function to check if the atoms are too close to the boundary in case of bounded domain or to each other in general */ void Check_atomlocation(SPARC_OBJ *pSPARC) { - int rank, ityp, i, atm, atm2, count, dir = 0, maxdir = 3, BC; - double length, temp, rc1 = 0.0, rc2 = 0.0, *rc, tol = 0.5;// Change tol according to the situation + int rank, ityp, i, atm, atm2, count; + double temp, rc1 = 0.0, rc2 = 0.0, *rc, tol = 0.5;// Change tol according to the situation MPI_Comm_rank(MPI_COMM_WORLD,&rank); rc = (double *)malloc(pSPARC->Ntypes * sizeof(double) ); @@ -1839,7 +2791,7 @@ void wraparound_dynamics(SPARC_OBJ *pSPARC, double *coord, int opt) { exit(EXIT_FAILURE); } } - } + } } else if(BC == 0){ for(atm = 0; atm < pSPARC->n_atom; atm++){ coord_temp = *(coord+3*atm+dir); @@ -1890,6 +2842,8 @@ void wraparound_velocity(SPARC_OBJ *pSPARC, double shift, int dir, int loc) { } + + /* @ brief: function to write all relevant DFT quantities generated during MD simulation */ @@ -1916,23 +2870,48 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ fprintf(output_md,":Desc_TENX: Total energy of extended system. Unit=Ha/atom \n"); } - if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0 || strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0){ if (pSPARC->Flag_latvec_scale == 0) fprintf(output_md,":Desc_CELL: lengths of three lattice vectors. Unit = Bohr \n"); else fprintf(output_md,":Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 \n"); - if (strcmpi(pSPARC->MDMeth,"NPT_NH") == 0) - fprintf(output_md,":Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha/atom \n"); - else - fprintf(output_md,":Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom \n"); + fprintf(output_md,":Desc_NPT_NH_HAMIL: Hamiltonian of the NPT_NH system, formula (5.4) in (M. E. Tuckerman et al, 2006). Unit = Ha \n"); + } + + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH")==0){ + fprintf(output_md,":Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree \n"); + fprintf(output_md,":Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 \n"); + if (pSPARC->Flag_latvec_scale == 0){ + fprintf(output_md,":Desc_CELL: lengths of three lattice vectors. Unit = Bohr \n"); + fprintf(output_md,":Desc_LatUVec: Lattice vectors of unit length, purpose: to represent change in angles during %s ensemble. Unit = 1 \n",pSPARC->MDMeth); + } else { + fprintf(output_md,":Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 \n"); + fprintf(output_md,":Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during %s ensemble (has same magnitude as initial LatVec). Unit = Bohr \n",pSPARC->MDMeth); + } + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + fprintf(output_md,":Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha \n"); + fprintf(output_md,":Desc_SNOSE[0]: Position variable of the thermostat\n"); + fprintf(output_md,":Desc_SNOSE[1]: Velocity variable of the thermostat\n"); + } else{ + fprintf(output_md,":Desc_NPH_HAMIL: Hamiltonian of the NPH system, formula (10) in (E. Hernandez, 2001) with M_s (thermostat Mass) = 0 and S = 1, so no thermostat contribution. Unit = Ha \n"); + fprintf(output_md,":Desc_NPH_Enthalpy: Enthalpy of the NPH system (or generalized enthalpy in case of anisotropic stress). This quantity is same as NPH Hamiltonian (NPH_HAMIL) plus the initial NPH hamiltonian. Unit = Ha \n"); + } } if(pSPARC->Calc_stress == 1){ - fprintf(output_md,":Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); - fprintf(output_md,":Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); + fprintf(output_md,":Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); //Calculated different in NPT_NP and NPH ensemble (basically not explicitly subtracting center of mass velocity, but assuming it to be 0, as per the (E.Hernandez, 2001) paper formula) + fprintf(output_md,":Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); //Calculated different in NPT_NP and NPH ensemble (basically not explicitly subtracting center of mass velocity, but assuming it to be 0, as per the (E.Hernandez, 2001) paper formula) + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH")==0){ + fprintf(output_md,":Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); + fprintf(output_md,":Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) \n"); //Calculated as: kinetic_stress (positive convention) - electronic stress - constraint stress; as per (E. Hernandez, 2001) paper + } } if((pSPARC->Calc_pres == 1 || pSPARC->Calc_stress == 1) && pSPARC->BC == 2){ fprintf(output_md,":Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa \n"); fprintf(output_md,":Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa \n"); + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH")==0){ + fprintf(output_md,":Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa \n"); + fprintf(output_md,":Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa \n"); + } fprintf(output_md,":Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa \n" " where N = number of particles, k = Boltzmann constant, V = volume\n"); } @@ -1963,10 +2942,15 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma fprintf(output_md,":TENX:%18.10E \n", pSPARC->TE_ext); } if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0) - fprintf(output_md,":NPT_NH_HAMIL:%18.10E \n", pSPARC->Hamiltonian_NPT_NH/pSPARC->n_atom); - if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) - fprintf(output_md,":NPT_NP_HAMIL:%18.10E \n", pSPARC->Hamiltonian_NPT_NP/pSPARC->n_atom); - + fprintf(output_md,":NPT_NH_HAMIL:%18.10E \n", pSPARC->Hamiltonian_NPT_NH); + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + fprintf(output_md,":NPT_NP_HAMIL:%18.10E \n", pSPARC->Hamiltonian_NPT_NP); + fprintf(output_md,":SNOSE[0]:%18.10E \n", pSPARC->SNOSE[0]); + fprintf(output_md,":SNOSE[1]:%18.10E \n", pSPARC->SNOSE[1]); + } if(strcmpi(pSPARC->MDMeth,"NPH") == 0){ + fprintf(output_md,":NPH_HAMIL:%18.10E \n", pSPARC->Hamiltonian_NPH); + fprintf(output_md,":NPH_ENTHALPY:%18.10E \n", pSPARC->Hamiltonian_NPH + pSPARC->init_Hamil_NPH); + } // Print atomic position if(pSPARC->PrintAtomPosFlag){ fprintf(output_md,":R:\n"); @@ -1992,24 +2976,60 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma } // Print length of lattice vectors - if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0 || strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ - if (pSPARC->Flag_latvec_scale == 0) - fprintf(output_md,":CELL: %18.10E %18.10E %18.10E\n", pSPARC->range_x,pSPARC->range_y,pSPARC->range_z); - else - fprintf(output_md,":LATVEC_SCALE: %18.10E %18.10E %18.10E\n", pSPARC->range_x/pSPARC->initialLatVecLength[0], pSPARC->range_y/pSPARC->initialLatVecLength[1], pSPARC->range_z/pSPARC->initialLatVecLength[2]); + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH") == 0){ + fprintf(output_md,":ANGLES:\n"); + fprintf(output_md," %.3f %.3f %.3f\n", pSPARC->angle_12, pSPARC->angle_13, pSPARC->angle_23); + fprintf(output_md,":VOLUME: %18.10E\n", pSPARC->volumeCell); + if (pSPARC->Flag_latvec_scale == 0){ + fprintf(output_md,":CELL:\n"); + fprintf(output_md,"%18.10E %18.10E %18.10E\n", pSPARC->range_x,pSPARC->range_y,pSPARC->range_z); + fprintf(output_md,":LatUVec: \n"); + fprintf(output_md," %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->LatUVec[0],pSPARC->LatUVec[1],pSPARC->LatUVec[2] + , pSPARC->LatUVec[3],pSPARC->LatUVec[4],pSPARC->LatUVec[5] + , pSPARC->LatUVec[6],pSPARC->LatUVec[7],pSPARC->LatUVec[8]); + } else { + fprintf(output_md,":LATVEC_SCALE:\n"); + fprintf(output_md," %18.10E %18.10E %18.10E\n", pSPARC->range_x / pSPARC->initialLatVecLength[0], pSPARC->range_y / pSPARC->initialLatVecLength[1], pSPARC->range_z / pSPARC->initialLatVecLength[2]); + fprintf(output_md,":LatVec:\n"); + fprintf(output_md," %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->LatVec[0],pSPARC->LatVec[1],pSPARC->LatVec[2] + , pSPARC->LatVec[3],pSPARC->LatVec[4],pSPARC->LatVec[5] + , pSPARC->LatVec[6],pSPARC->LatVec[7],pSPARC->LatVec[8]); + } } // Print stress if(pSPARC->Calc_stress == 1){ - fprintf(output_md,":STRIO:\n"); - PrintStress (pSPARC, pSPARC->stress_i, output_md); - fprintf(output_md,":STRESS:\n"); - double stress_e[6]; // electronic stress - for (int i = 0; i < 6; i++) - stress_e[i] = pSPARC->stress[i] - pSPARC->stress_i[i]; - PrintStress (pSPARC, stress_e, output_md); - } + if(strcmpi(pSPARC->MDMeth,"NPT_NP") != 0 && strcmpi(pSPARC->MDMeth,"NPH") != 0){ + fprintf(output_md,":STRIO:\n"); + PrintStress (pSPARC, pSPARC->stress_i, output_md); + fprintf(output_md,":STRESS:\n"); + double stress_e[6]; // electronic stress + for (int i = 0; i < 6; i++) + stress_e[i] = pSPARC->stress[i] - pSPARC->stress_i[i]; + PrintStress (pSPARC, stress_e, output_md); + } + else{ //Trigger NPT_NP or NPH ensemble stress printing + fprintf(output_md,":STRIO:\n"); //Ion-kinetic stress + double temp_stress[6]; + temp_stress[0] = pSPARC->kinetic_stress[0]; temp_stress[1] = pSPARC->kinetic_stress[1]; temp_stress[2] = pSPARC->kinetic_stress[2]; + temp_stress[3] = pSPARC->kinetic_stress[4]; temp_stress[4] = pSPARC->kinetic_stress[5]; temp_stress[5] = pSPARC->kinetic_stress[8]; + PrintStress (pSPARC, temp_stress, output_md); //Print kinetic stress as defined in the (E. Hernandez, 2001) paper + fprintf(output_md,":STRESS:\n"); + double stress_e[6]; // electronic stress + for (int i = 0; i < 6; i++) + stress_e[i] = pSPARC->stress[i]; // stress_i or ionic stress function is never called in NPT_NP or NPH ensemble, so pSPARC->stress does not include contribution from it, and thus no need to subtract stress_i from pSPARC->stress, as done in other ensembles + PrintStress (pSPARC, stress_e, output_md); + fprintf(output_md,":CONSTRESS:\n"); //Constraint stress + temp_stress[0] = pSPARC->constraint_stress[0]; temp_stress[1] = pSPARC->constraint_stress[1]; temp_stress[2] = pSPARC->constraint_stress[2]; + temp_stress[3] = pSPARC->constraint_stress[4]; temp_stress[4] = pSPARC->constraint_stress[5]; temp_stress[5] = pSPARC->constraint_stress[8]; + PrintStress (pSPARC, temp_stress, output_md); + fprintf(output_md,":TOTSTRESS:\n"); //Print total internal stress accouting for the constraints in NPT_NP or NPH ensemble + temp_stress[0] = pSPARC->total_internal_stress[0]; temp_stress[1] = pSPARC->total_internal_stress[1]; temp_stress[2] = pSPARC->total_internal_stress[2]; + temp_stress[3] = pSPARC->total_internal_stress[4]; temp_stress[4] = pSPARC->total_internal_stress[5]; temp_stress[5] = pSPARC->total_internal_stress[8]; + PrintStress (pSPARC, temp_stress, output_md); + } + } // print pressure if ((pSPARC->Calc_stress == 1 || pSPARC->Calc_pres == 1) && pSPARC->BC == 2) { // find pressure of ideal gas: NkT/V @@ -2024,9 +3044,21 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma double pres_ig = 0.0; pres_ig = pSPARC->n_atom * pSPARC->kB * pSPARC->ion_T / cell_measure; - fprintf(output_md,":PRESIO: %18.10E\n", pSPARC->pres_i*CONST_HA_BOHR3_GPA); - fprintf(output_md,":PRES: %18.10E\n", (pSPARC->pres-pSPARC->pres_i)*CONST_HA_BOHR3_GPA); - fprintf(output_md,":PRESIG: %18.10E\n", pres_ig*CONST_HA_BOHR3_GPA); // Ideal Gas + if(strcmpi(pSPARC->MDMeth,"NPT_NP") != 0 && strcmpi(pSPARC->MDMeth,"NPH") != 0){ + fprintf(output_md,":PRESIO: %18.10E\n", pSPARC->pres_i * CONST_HA_BOHR3_GPA); + fprintf(output_md,":PRES: %18.10E\n", (pSPARC->pres-pSPARC->pres_i) * CONST_HA_BOHR3_GPA); + } + else{ //Trigger NPT_NP or NPH ensemble stress printing + double ion_kinetic_pressure, constraint_pressure; + ion_kinetic_pressure = 1.0 / 3.0 * (pSPARC->kinetic_stress[0] + pSPARC->kinetic_stress[4] + pSPARC->kinetic_stress[8]); //Kinetic stress is already multiplied by 2 + constraint_pressure = 1.0 / 3.0 * (pSPARC->constraint_stress[0] + pSPARC->constraint_stress[4] + pSPARC->constraint_stress[8]); //Constraint stress is already multiplied by 2 + fprintf(output_md,":PRESIO: %18.10E\n", ion_kinetic_pressure * CONST_HA_BOHR3_GPA); + fprintf(output_md,":PRES: %18.10E\n", (pSPARC->internal_pressure - ion_kinetic_pressure + constraint_pressure) * CONST_HA_BOHR3_GPA); + fprintf(output_md,":CONPRES: %18.10E\n", constraint_pressure * CONST_HA_BOHR3_GPA); + fprintf(output_md,":TOTPRES: %18.10E\n", pSPARC->internal_pressure * CONST_HA_BOHR3_GPA); //Also accounts for pressure due to constraint stress + } + + fprintf(output_md,":PRESIG: %18.10E\n", pres_ig * CONST_HA_BOHR3_GPA); // Ideal Gas } @@ -2034,6 +3066,15 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma // Print Statistical properties fprintf(output_md,":TELST: %18.10E %18.10E\n", pSPARC->mean_elec_T, pSPARC->std_elec_T); fprintf(output_md,":TIOST: %18.10E %18.10E\n", pSPARC->mean_ion_T, pSPARC->std_ion_T); + fprintf(output_md,":PREST: %18.10E %18.10E\n", pSPARC->mean_internal_pressure * CONST_HA_BOHR3_GPA, pSPARC->std_internal_pressure * CONST_HA_BOHR3_GPA); + fprintf(output_md,":MEAN_TOTSTRESS:\n"); + fprintf(output_md," %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->mean_total_internal_stress[0] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[1] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[2] * CONST_HA_BOHR3_GPA + , pSPARC->mean_total_internal_stress[3] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[4] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[5] * CONST_HA_BOHR3_GPA + , pSPARC->mean_total_internal_stress[6] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[7] * CONST_HA_BOHR3_GPA, pSPARC->mean_total_internal_stress[8] * CONST_HA_BOHR3_GPA); + fprintf(output_md,":STD_TOTSTRESS:\n"); + fprintf(output_md," %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->std_total_internal_stress[0] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[1] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[2] * CONST_HA_BOHR3_GPA + , pSPARC->std_total_internal_stress[3] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[4] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[5] * CONST_HA_BOHR3_GPA + , pSPARC->std_total_internal_stress[6] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[7] * CONST_HA_BOHR3_GPA, pSPARC->std_total_internal_stress[8] * CONST_HA_BOHR3_GPA); fprintf(output_md,":TENST: %18.10E %18.10E\n", pSPARC->mean_TE, pSPARC->std_TE); fprintf(output_md,":KENST: %18.10E %18.10E\n", pSPARC->mean_KE, pSPARC->std_KE); fprintf(output_md,":FENST: %18.10E %18.10E\n", pSPARC->mean_PE, pSPARC->std_PE); @@ -2047,7 +3088,7 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma fprintf(output_md," %18.10E\n",avgvel[atm]); fprintf(output_md,":MAXV:\n"); for(atm = 0; atm < pSPARC->Ntypes; atm++) - fprintf(output_md," %18.10E\n",maxvel[atm]); + fprintf(output_md," %18.10E\n",maxvel[atm]); #endif fprintf(output_md,":MIND:\n"); char elemType1[8], elemType2[8]; @@ -2069,7 +3110,7 @@ void Print_fullMD(SPARC_OBJ *pSPARC, FILE *output_md, double *avgvel, double *ma } /* - @ brief function to evaluate the qunatities of interest in a MD simulation + @ brief function to evaluate the quantities of interest in a MD simulation */ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { // Compute MD energies (TE=KE+PE)/atom and temperature @@ -2079,21 +3120,30 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { pSPARC->Beta = 1.0/(pSPARC->elec_T * pSPARC->kB); } pSPARC->PE = pSPARC->Etot / pSPARC->n_atom; - pSPARC->KE = pSPARC->KE/pSPARC->n_atom; + pSPARC->KE = pSPARC->KE / pSPARC->n_atom; pSPARC->TE = (pSPARC->PE + pSPARC->KE); // Extended System (Ionic system + Thermostat) energy if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ pSPARC->TE_ext = (0.5 * pSPARC->qmass * pow(pSPARC->xi_nose, 2.0) + pSPARC->dof * pSPARC->kB * pSPARC->thermos_T * pSPARC->snose)/pSPARC->n_atom + pSPARC->TE; } - // Compute Ionic stress/pressure - if(pSPARC->Calc_stress == 1 || pSPARC->Calc_pres == 1) - Calculate_ionic_stress(pSPARC); + // Compute Ionic stress/pressure + if(strcmpi(pSPARC->MDMeth,"NPT_NP") != 0 && strcmpi(pSPARC->MDMeth,"NPH") != 0){ + if(pSPARC->Calc_stress == 1 || pSPARC->Calc_pres == 1) + Calculate_ionic_stress(pSPARC); + } + // Calculate_stress(pSPARC); #ifdef DEBUG // MD Statistics - double mean_TE_old, mean_KE_old, mean_PE_old, mean_U_old, mean_Eent_old, mean_Ti_old, mean_Te_old; - int Count = pSPARC->MDCount + (pSPARC->RestartFlag == 0) ; + double mean_TE_old, mean_KE_old, mean_PE_old, mean_U_old, mean_Eent_old, mean_Ti_old, mean_Te_old, mean_internal_pressure_old, mean_total_internal_stress_old[9]; + int Count; + if(strcmpi(pSPARC->MDMeth,"NPT_NP") != 0 && strcmpi(pSPARC->MDMeth,"NPH") != 0){ + Count = pSPARC->MDCount + (pSPARC->RestartFlag == 0) ; + } + else{ + Count = pSPARC->MDCount; + } mean_Te_old = pSPARC->mean_elec_T; mean_Ti_old = pSPARC->mean_ion_T; mean_TE_old = pSPARC->mean_TE; @@ -2101,8 +3151,12 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { mean_PE_old = pSPARC->mean_PE; mean_U_old = pSPARC->mean_U; mean_Eent_old = pSPARC->mean_Entropy; + mean_internal_pressure_old = pSPARC->mean_internal_pressure; + for (int i = 0; i < 9; i++){mean_total_internal_stress_old[i] = pSPARC->mean_total_internal_stress[i];} pSPARC->mean_elec_T = (mean_Te_old * (Count - 1) + pSPARC->elec_T)/ Count; pSPARC->mean_ion_T = (mean_Ti_old * (Count - 1) + pSPARC->ion_T)/ Count; + pSPARC->mean_internal_pressure = (mean_internal_pressure_old * (Count - 1) + pSPARC->internal_pressure) / Count; + for (int i = 0; i < 9; i++){pSPARC->mean_total_internal_stress[i] = (mean_total_internal_stress_old[i] * (Count - 1) + pSPARC->total_internal_stress[i]) / Count;} pSPARC->mean_TE = (mean_TE_old * (Count - 1) + pSPARC->TE)/ Count; pSPARC->mean_KE = (mean_KE_old * (Count - 1) + pSPARC->KE)/ Count; pSPARC->mean_PE = (mean_PE_old * (Count - 1) + pSPARC->PE)/ Count; @@ -2110,6 +3164,8 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { pSPARC->mean_Entropy = (mean_Eent_old * (Count - 1) + pSPARC->Entropy/pSPARC->n_atom)/ Count; pSPARC->std_elec_T = sqrt(fabs( ((pow(pSPARC->std_elec_T,2.0) + pow(mean_Te_old,2.0)) * (Count - 1) + pow(pSPARC->elec_T,2.0))/Count - pow(pSPARC->mean_elec_T,2.0) )); pSPARC->std_ion_T = sqrt(fabs( ((pow(pSPARC->std_ion_T,2.0) + pow(mean_Ti_old,2.0)) * (Count - 1) + pow(pSPARC->ion_T,2.0))/Count - pow(pSPARC->mean_ion_T,2.0) )); + pSPARC->std_internal_pressure = sqrt(fabs( ((pow(pSPARC->std_internal_pressure,2.0) + pow(mean_internal_pressure_old,2.0)) * (Count - 1) + pow(pSPARC->internal_pressure,2.0))/Count - pow(pSPARC->mean_internal_pressure,2.0) )); + for (int i = 0; i < 9; i++){pSPARC->std_total_internal_stress[i] = sqrt(fabs( ((pow(pSPARC->std_total_internal_stress[i],2.0) + pow(mean_total_internal_stress_old[i],2.0)) * (Count - 1) + pow(pSPARC->total_internal_stress[i],2.0))/Count - pow(pSPARC->mean_total_internal_stress[i],2.0) ));} pSPARC->std_TE = sqrt(fabs( ((pow(pSPARC->std_TE,2.0) + pow(mean_TE_old,2.0)) * (Count - 1) + pow(pSPARC->TE,2.0))/Count - pow(pSPARC->mean_TE,2.0) )); pSPARC->std_KE = sqrt(fabs( ((pow(pSPARC->std_KE,2.0) + pow(mean_KE_old,2.0)) * (Count - 1) + pow(pSPARC->KE,2.0))/Count - pow(pSPARC->mean_KE,2.0) )); pSPARC->std_PE = sqrt(fabs( ((pow(pSPARC->std_PE,2.0) + pow(mean_PE_old,2.0)) * (Count - 1) + pow(pSPARC->PE,2.0))/Count - pow(pSPARC->mean_PE,2.0) )); @@ -2144,10 +3200,10 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { cc = 0; // Store the cell as a 3x3 lattice vector - double *lattice = (double *)calloc(sizeof(double), 9); + double *lattice = (double *)calloc(9, sizeof(double)); double cell[3] = {pSPARC->range_x, pSPARC->range_y, pSPARC->range_z}; double dr[3]; - int row, col; + int row; for (row = 0; row < 3; row++) { lattice[row*3] = pSPARC->LatUVec[row*3] * cell[row]; lattice[row*3 + 1] = pSPARC->LatUVec[row*3 + 1] * cell[row]; @@ -2195,7 +3251,7 @@ void MD_QOI(SPARC_OBJ *pSPARC, double *avgvel, double *maxvel, double *mindis) { // Wrap into [-0.5, 0.5) frac[0] -= round(frac[0]); - frac[1] -= round(frac[1]); + frac[1] -= round(frac[1]); frac[2] -= round(frac[2]); // dr_pbc = lattice * frac @@ -2267,7 +3323,12 @@ void PrintMD(SPARC_OBJ *pSPARC, int Flag, int print_restart_typ) { exit(EXIT_FAILURE); } // Update MD Count - fprintf(mdout,":STOPCOUNT: %d\n", pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + fprintf(mdout,":STOPCOUNT: %d\n", pSPARC->MDCount + pSPARC->restartCount); + } + else{ + fprintf(mdout,":STOPCOUNT: %d\n", pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + } fclose(mdout); } @@ -2282,7 +3343,14 @@ void PrintMD(SPARC_OBJ *pSPARC, int Flag, int print_restart_typ) { mdout = fopen(pSPARC->restart_Filename,"w"); // Print restart Count - fprintf(mdout,":MDSTEP: %d\n", pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + printf("\n"); + printf("\n"); + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + fprintf(mdout,":MDSTEP: %d\n", pSPARC->MDCount + pSPARC->restartCount ); + } + else{ + fprintf(mdout,":MDSTEP: %d\n", pSPARC->MDCount + pSPARC->restartCount + (pSPARC->RestartFlag == 0)); + } // Print atomic position int atm; fprintf(mdout,":R(Bohr):\n"); @@ -2291,10 +3359,16 @@ void PrintMD(SPARC_OBJ *pSPARC, int Flag, int print_restart_typ) { } // Print velocity - fprintf(mdout,":V(Bohr/atu):\n"); - for(atm = 0; atm < pSPARC->n_atom; atm++){ - fprintf(mdout,"%18.10E %18.10E %18.10E\n", pSPARC->ion_vel[3 * atm], pSPARC->ion_vel[3 * atm + 1], pSPARC->ion_vel[3 * atm + 2]); - } + fprintf(mdout,":V(Bohr/atu):\n"); + for(atm = 0; atm < pSPARC->n_atom; atm++){ + fprintf(mdout,"%18.10E %18.10E %18.10E\n", pSPARC->ion_vel[3 * atm], pSPARC->ion_vel[3 * atm + 1], pSPARC->ion_vel[3 * atm + 2]); + } + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + fprintf(mdout,":Pm_ion:\n"); + for(atm = 0; atm < pSPARC->n_atom; atm++){ + fprintf(mdout,"%18.10E %18.10E %18.10E\n", pSPARC->Pm_ion[3 * atm], pSPARC->Pm_ion[3 * atm + 1], pSPARC->Pm_ion[3 * atm + 2]); + } + } // Print extended system parameters in case of NVT if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ fprintf(mdout,":snose: %.15g\n", pSPARC->snose); @@ -2337,28 +3411,56 @@ void PrintMD(SPARC_OBJ *pSPARC, int Flag, int print_restart_typ) { fprintf(mdout,":TTHRMI(K): %.15g\n", pSPARC->thermos_Ti); fprintf(mdout,":TARGET_PRESSURE: %.15g GPa\n",pSPARC->prtarget * 29421.02648438959); } - // Print extended system parameters in case of NPT-NP - if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ - fprintf(mdout,":NPT_NP_QMASS: %.15g\n", pSPARC->NPT_NP_qmass); - fprintf(mdout,":NPT_NP_BMASS: %.15g\n", pSPARC->NPT_NP_bmass); - fprintf(mdout,":NPT_NP_Sv: %.15g\n", pSPARC->Sv_NPT_NP); // velocity of virtual thermal parameter - fprintf(mdout,":NPT_NP_Pm: %.15g %.15g %.15g\n", pSPARC->Pm_NPT_NP[0], pSPARC->Pm_NPT_NP[1], pSPARC->Pm_NPT_NP[2]); // velocity of virtual baro parameter - fprintf(mdout,":NPT_NP_S: %.15g\n", pSPARC->S_NPT_NP); // value of virtual thermal parameter - fprintf(mdout,":NPT_NP_range_x_velo: %.15g\n", pSPARC->range_x_velo); // velocity of virtual x baro parameter - fprintf(mdout,":NPT_NP_range_y_velo: %.15g\n", pSPARC->range_y_velo); // velocity of virtual y baro parameter - fprintf(mdout,":NPT_NP_range_z_velo: %.15g\n", pSPARC->range_z_velo); // velocity of virtual z baro parameter - if (pSPARC->Flag_latvec_scale == 0) - fprintf(mdout,":CELL: %.15g %.15g %.15g\n",pSPARC->range_x,pSPARC->range_y,pSPARC->range_z); //(no variable for position of barostat variable) - else - fprintf(mdout,":LATVEC_SCALE: %.15g %.15g %.15g\n",pSPARC->range_x/pSPARC->initialLatVecLength[0],pSPARC->range_y/pSPARC->initialLatVecLength[1],pSPARC->range_z/pSPARC->initialLatVecLength[2]); - fprintf(mdout,":TTHRMI(K): %.15g\n", pSPARC->thermos_Ti); - fprintf(mdout,":TARGET_PRESSURE: %.15g GPa\n",pSPARC->prtarget * 29421.02648438959); - fprintf(mdout,":NPT_NP_ini_Hamiltonian: %.15g\n", pSPARC->init_Hamil_NPT_NP); + // Print extended system parameters in case of NPT-NP or NPH ensemble + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + fprintf(mdout,":NPT_NP_QMASS: %.15g\n", pSPARC->NPT_NP_qmass); + fprintf(mdout,":NPT_NP_BMASS: %.15g\n", pSPARC->NPT_NP_bmass); + fprintf(mdout,":NPT_NP_SNOSE[0]: %.15g\n", pSPARC->SNOSE[0]); // value of virtual thermal parameter at current timestep + fprintf(mdout,":NPT_NP_SNOSE[1]: %.15g\n", pSPARC->SNOSE[1]); // velocity of virtual thermal parameter + fprintf(mdout,":NPT_NP_SNOSE[2]: %.15g\n", pSPARC->SNOSE[2]); // value of virtual thermal parameter at previous timestep + fprintf(mdout,":NPT_NP_INIT_Hamiltonian: %.15g\n", pSPARC->init_Hamil_NPT_NP); + } + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + fprintf(mdout,":NPH_BMASS: %.15g\n", pSPARC->NPH_bmass); + fprintf(mdout,":NPH_INIT_Hamiltonian: %.15g\n", pSPARC->init_Hamil_NPH); + } + fprintf(mdout,":KE: %.15g\n",pSPARC->KE); + fprintf(mdout,":Kbaro: %.15g\n",pSPARC->Kbaro); + fprintf(mdout,":Ubaro: %.15g\n",pSPARC->Ubaro); + fprintf(mdout,":kinetic_stress: \n %.15g %.15g %.15g \n %.15g %.15g %.15g \n %.15g %.15g %.15g\n", pSPARC->kinetic_stress[0], pSPARC->kinetic_stress[1], pSPARC->kinetic_stress[2] + , pSPARC->kinetic_stress[3], pSPARC->kinetic_stress[4], pSPARC->kinetic_stress[5] + , pSPARC->kinetic_stress[6], pSPARC->kinetic_stress[7], pSPARC->kinetic_stress[8]); + fprintf(mdout,":Pm_metric_tensor: \n %.15g %.15g %.15g \n %.15g %.15g %.15g \n %.15g %.15g %.15g\n", pSPARC->Pm_metric_tensor[0], pSPARC->Pm_metric_tensor[1], pSPARC->Pm_metric_tensor[2] + , pSPARC->Pm_metric_tensor[3], pSPARC->Pm_metric_tensor[4], pSPARC->Pm_metric_tensor[5] + , pSPARC->Pm_metric_tensor[6], pSPARC->Pm_metric_tensor[7], pSPARC->Pm_metric_tensor[8]); // velocity of lattice + if (pSPARC->Flag_latvec_scale == 0){ + fprintf(mdout,":CELL: %18.10E %18.10E %18.10E\n", pSPARC->range_x, pSPARC->range_y, pSPARC->range_z); + fprintf(mdout,":LatUVec: \n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->LatUVec[0], pSPARC->LatUVec[1], pSPARC->LatUVec[2] + , pSPARC->LatUVec[3], pSPARC->LatUVec[4], pSPARC->LatUVec[5] + , pSPARC->LatUVec[6], pSPARC->LatUVec[7], pSPARC->LatUVec[8]); + } else { + fprintf(mdout,":LATVEC_SCALE: %18.10E %18.10E %18.10E\n", pSPARC->range_x/pSPARC->initialLatVecLength[0], pSPARC->range_y/pSPARC->initialLatVecLength[1], pSPARC->range_z/pSPARC->initialLatVecLength[2]); + fprintf(mdout,":LatVec: \n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->LatVec[0], pSPARC->LatVec[1], pSPARC->LatVec[2] + , pSPARC->LatVec[3], pSPARC->LatVec[4], pSPARC->LatVec[5] + , pSPARC->LatVec[6], pSPARC->LatVec[7], pSPARC->LatVec[8]); + } + fprintf(mdout,":INITIAL_ANGLES: %18.10E %18.10E %18.10E\n", acos(pSPARC->initialLatVecAngles[0]) * 180 / M_PI, acos(pSPARC->initialLatVecAngles[1]) * 180 / M_PI, acos(pSPARC->initialLatVecAngles[2]) * 180 / M_PI ); + fprintf(mdout,":ROTATION_MATRIX: \n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n %18.10E %18.10E %18.10E\n", pSPARC->rotation_matrix[0], pSPARC->rotation_matrix[1], pSPARC->rotation_matrix[2] + , pSPARC->rotation_matrix[3], pSPARC->rotation_matrix[4], pSPARC->rotation_matrix[5] + , pSPARC->rotation_matrix[6], pSPARC->rotation_matrix[7], pSPARC->rotation_matrix[8]); + fprintf(mdout,":TTHRMI(K): %.15g\n", pSPARC->thermos_Ti); + fprintf(mdout,":EXTERNAL_PRESSURE: %.15g\n", pSPARC->pressure_external * CONST_HA_BOHR3_GPA); + fprintf(mdout,":EXTERNAL_STRESS: %.15g %.15g %.15g %.15g %.15g %.15g GPa\n",pSPARC->stress_external[0] * CONST_HA_BOHR3_GPA + ,pSPARC->stress_external[1] * CONST_HA_BOHR3_GPA + ,pSPARC->stress_external[2] * CONST_HA_BOHR3_GPA + ,pSPARC->stress_external[3] * CONST_HA_BOHR3_GPA + ,pSPARC->stress_external[4] * CONST_HA_BOHR3_GPA + ,pSPARC->stress_external[5] * CONST_HA_BOHR3_GPA); } // Print temperature - fprintf(mdout,":TEL(K): %.15g\n", pSPARC->elec_T); - fprintf(mdout,":TIO(K): %.15g\n", pSPARC->ion_T); - + fprintf(mdout,":TEL(K): %18.10E\n", pSPARC->elec_T); + fprintf(mdout,":TIO(K): %18.10E\n", pSPARC->ion_T); fclose(mdout); } } @@ -2394,18 +3496,30 @@ void RestartMD(SPARC_OBJ *pSPARC) { printf("\nCannot allocate memory for ion velocity array!\n"); exit(EXIT_FAILURE); } + + + if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0 || strcmpi(pSPARC->MDMeth,"NPH") == 0){ + pSPARC->Pm_ion = (double *)malloc( 3 * pSPARC->n_atom * sizeof(double) ); + if (pSPARC->Pm_ion == NULL) { + printf("\nCannot allocate memory for ion momentum array!\n"); + exit(EXIT_FAILURE); + } + } // Allocate memory for Pack and Unpack to be used later for broadcasting if(pSPARC->RestartFlag == 1){ // l_buff = 2 * sizeof(int) + (6 * pSPARC->n_atom + 5) * sizeof(double); if (strcmpi(pSPARC->MDMeth,"NPT_NH") == 0){ - l_buff = (2 + 1) * sizeof(int) + (6 * pSPARC->n_atom + (5 + 3*pSPARC->NPT_NHnnos + 9)) * sizeof(double); + l_buff = (2 + 1) * sizeof(int) + (6 * pSPARC->n_atom + (5 + 3*pSPARC->NPT_NHnnos + 9 + 20)) * sizeof(double); } else if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ - l_buff = 2 * sizeof(int) + (6 * pSPARC->n_atom + (5 + 14)) * sizeof(double); - } + l_buff = 2 * sizeof(int) + (9 * pSPARC->n_atom + (5 + 56 + 32)) * sizeof(double); + } + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + l_buff = 2 * sizeof(int) + (9 * pSPARC->n_atom + (5 + 52 + 32)) * sizeof(double); + } else { - l_buff = 2 * sizeof(int) + (6 * pSPARC->n_atom + 5) * sizeof(double); + l_buff = 2 * sizeof(int) + (6 * pSPARC->n_atom + 5 + 22) * sizeof(double); } } else if(pSPARC->RestartFlag == -1) @@ -2424,12 +3538,19 @@ void RestartMD(SPARC_OBJ *pSPARC) { fscanf(rst_fp,"%d",&pSPARC->StopCount); else if (strcmpi(str,":MDSTEP:") == 0) fscanf(rst_fp,"%d",&pSPARC->restartCount); - else if (strcmpi(str,":R(Bohr):") == 0) - for(atm = 0; atm < pSPARC->n_atom; atm++) + else if (strcmpi(str,":R(Bohr):") == 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ fscanf(rst_fp,"%lf %lf %lf", &pSPARC->atom_pos[3 * atm], &pSPARC->atom_pos[3 * atm + 1], &pSPARC->atom_pos[3 * atm + 2]); - else if (strcmpi(str,":V(Bohr/atu):") == 0) - for(atm = 0; atm < pSPARC->n_atom; atm++) - fscanf(rst_fp,"%lf %lf %lf", &pSPARC->ion_vel[3 * atm], &pSPARC->ion_vel[3 * atm + 1], &pSPARC->ion_vel[3 * atm + 2]); + } + } else if (strcmpi(str,":V(Bohr/atu):") == 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + fscanf(rst_fp,"%lf %lf %lf", &pSPARC->ion_vel[3 * atm], &pSPARC->ion_vel[3 * atm + 1], &pSPARC->ion_vel[3 * atm + 2]); + } + } else if (strcmpi(str,":Pm_ion:") == 0){ + for(atm = 0; atm < pSPARC->n_atom; atm++){ + fscanf(rst_fp,"%lf %lf %lf", &pSPARC->Pm_ion[3 * atm], &pSPARC->Pm_ion[3 * atm + 1], &pSPARC->Pm_ion[3 * atm + 2]); + } + } else if (strcmpi(str,":snose:") == 0 && pSPARC->RestartFlag == 1) fscanf(rst_fp,"%lf", &pSPARC->snose); else if (strcmpi(str,":xinose:") == 0 && pSPARC->RestartFlag == 1) @@ -2506,56 +3627,64 @@ void RestartMD(SPARC_OBJ *pSPARC) { else if (strcmpi(str,":TARGET_PRESSURE:") == 0) fscanf(rst_fp,"%lf", &pSPARC->prtarget); } - if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) { - if (strcmpi(str,":NPT_NP_QMASS:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->NPT_NP_qmass); - else if (strcmpi(str,":NPT_NP_Sv:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->Sv_NPT_NP); - else if (strcmpi(str,":NPT_NP_S:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->S_NPT_NP); - else if (strcmpi(str,":NPT_NP_BMASS:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->NPT_NP_bmass); - else if (strcmpi(str,":NPT_NP_range_x_velo:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->range_x_velo); - else if (strcmpi(str,":NPT_NP_range_y_velo:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->range_y_velo); - else if (strcmpi(str,":NPT_NP_range_z_velo:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->range_z_velo); - else if (strcmpi(str,":CELL:") == 0) { - double nowRange_x, nowRange_y, nowRange_z; - fscanf(rst_fp,"%lf", &nowRange_x); fscanf(rst_fp,"%lf", &nowRange_y); fscanf(rst_fp,"%lf", &nowRange_z); - fscanf(rst_fp, "%*[^\n]\n"); - - pSPARC->scale = nowRange_x / pSPARC->range_x; // now NPT_NP only support homogeneous expansion, - // compute scale from x is enough - pSPARC->range_x = nowRange_x; - pSPARC->range_y = nowRange_y; - pSPARC->range_z = nowRange_z; - } - else if (strcmpi(str,":LATVEC_SCALE:") == 0) { - double nowLatScale_x, nowLatScale_y, nowLatScale_z; - fscanf(rst_fp,"%lf", &nowLatScale_x); fscanf(rst_fp,"%lf", &nowLatScale_y); fscanf(rst_fp,"%lf", &nowLatScale_z); - fscanf(rst_fp, "%*[^\n]\n"); - - double nowRange_x, nowRange_y, nowRange_z; - pSPARC->initialLatVecLength[0] = sqrt(pSPARC->LatVec[0]*pSPARC->LatVec[0] + pSPARC->LatVec[1]*pSPARC->LatVec[1] + pSPARC->LatVec[2]*pSPARC->LatVec[2]); - pSPARC->initialLatVecLength[1] = sqrt(pSPARC->LatVec[3]*pSPARC->LatVec[3] + pSPARC->LatVec[4]*pSPARC->LatVec[4] + pSPARC->LatVec[5]*pSPARC->LatVec[5]); - pSPARC->initialLatVecLength[2] = sqrt(pSPARC->LatVec[6]*pSPARC->LatVec[6] + pSPARC->LatVec[7]*pSPARC->LatVec[7] + pSPARC->LatVec[8]*pSPARC->LatVec[8]); - nowRange_x = pSPARC->initialLatVecLength[0]*nowLatScale_x; - nowRange_y = pSPARC->initialLatVecLength[1]*nowLatScale_y; - nowRange_z = pSPARC->initialLatVecLength[2]*nowLatScale_z; - pSPARC->scale = nowRange_x / pSPARC->range_x; // now NPT_NP only support homogeneous expansion, - // compute scale from x is enough - pSPARC->range_x = nowRange_x; - pSPARC->range_y = nowRange_y; - pSPARC->range_z = nowRange_z; + if ((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + if (strcmpi(str,":NPT_NP_SNOSE[0]:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->SNOSE[0]); + else if (strcmpi(str,":NPT_NP_SNOSE[1]:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->SNOSE[1]); + else if (strcmpi(str,":NPT_NP_SNOSE[2]:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->SNOSE[2]); + else if (strcmpi(str,":NPT_NP_INIT_Hamiltonian:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->init_Hamil_NPT_NP); } - else if (strcmpi(str,":TTHRMI(K):") == 0) + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + if (strcmpi(str,":NPH_INIT_Hamiltonian:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->init_Hamil_NPH); + } + if (strcmpi(str,":KE:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->KE); + else if (strcmpi(str,":Kbaro:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->Kbaro); + else if (strcmpi(str,":Ubaro:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->Ubaro); + else if (strcmpi(str,":kinetic_stress:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[0]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[1]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[2]); + fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[3]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[4]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[5]); + fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[6]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[7]); fscanf(rst_fp,"%lf", &pSPARC->kinetic_stress[8]); + } else if (strcmpi(str,":Pm_metric_tensor:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[0]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[1]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[2]); + fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[3]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[4]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[5]); + fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[6]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[7]); fscanf(rst_fp,"%lf", &pSPARC->Pm_metric_tensor[8]); + } else if (strcmpi(str,":INITIAL_ANGLES:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->initialLatVecAngles[0]); fscanf(rst_fp,"%lf", &pSPARC->initialLatVecAngles[1]); fscanf(rst_fp,"%lf", &pSPARC->initialLatVecAngles[2]); + for (int i = 0; i < 3; i++){pSPARC->initialLatVecAngles[i] = cos(M_PI / 180 * pSPARC->initialLatVecAngles[i]);} + } else if (strcmpi(str,":CELL:") == 0) { + fscanf(rst_fp,"%lf", &pSPARC->range_x); fscanf(rst_fp,"%lf", &pSPARC->range_y); fscanf(rst_fp,"%lf", &pSPARC->range_z); + } else if (strcmpi(str,":LatUVec:") == 0) { + fscanf(rst_fp,"%lf", &pSPARC->LatUVec[0]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[1]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[2]); + fscanf(rst_fp,"%lf", &pSPARC->LatUVec[3]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[4]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[5]); + fscanf(rst_fp,"%lf", &pSPARC->LatUVec[6]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[7]); fscanf(rst_fp,"%lf", &pSPARC->LatUVec[8]); + } else if (strcmpi(str,":LATVEC_SCALE:") == 0) { + fscanf(rst_fp,"%lf", &pSPARC->latvec_scale_x); fscanf(rst_fp,"%lf", &pSPARC->latvec_scale_y); fscanf(rst_fp,"%lf", &pSPARC->latvec_scale_z); + + fscanf(rst_fp, "%*[^\n]\n"); + } else if (strcmpi(str,":LatVec:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->LatVec[0]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[1]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[2]); + fscanf(rst_fp,"%lf", &pSPARC->LatVec[3]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[4]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[5]); + fscanf(rst_fp,"%lf", &pSPARC->LatVec[6]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[7]); fscanf(rst_fp,"%lf", &pSPARC->LatVec[8]); + } else if (strcmpi(str,":ROTATION_MATRIX:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[0]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[1]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[2]); + fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[3]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[4]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[5]); + fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[6]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[7]); fscanf(rst_fp,"%lf", &pSPARC->rotation_matrix[8]); + } else if (strcmpi(str,":TTHRMI(K):") == 0) fscanf(rst_fp,"%lf", &pSPARC->thermos_Ti); - else if (strcmpi(str,":TARGET_PRESSURE:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->prtarget); - else if (strcmpi(str,":NPT_NP_ini_Hamiltonian:") == 0) - fscanf(rst_fp,"%lf", &pSPARC->init_Hamil_NPT_NP); + else if (strcmpi(str,":EXTERNAL_PRESSURE:") == 0) + fscanf(rst_fp,"%lf", &pSPARC->pressure_external); + else if (strcmpi(str,":EXTERNAL_STRESS:") == 0){ + fscanf(rst_fp,"%lf", &pSPARC->stress_external[0]); fscanf(rst_fp,"%lf", &pSPARC->stress_external[1]); fscanf(rst_fp,"%lf", &pSPARC->stress_external[2]); + fscanf(rst_fp,"%lf", &pSPARC->stress_external[3]); fscanf(rst_fp,"%lf", &pSPARC->stress_external[4]); fscanf(rst_fp,"%lf", &pSPARC->stress_external[5]); + } } } fclose(rst_fp); @@ -2567,10 +3696,13 @@ void RestartMD(SPARC_OBJ *pSPARC) { MPI_Pack(pSPARC->atom_pos, 3*pSPARC->n_atom, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(pSPARC->ion_vel, 3*pSPARC->n_atom, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); if(pSPARC->RestartFlag == 1){ + if ((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + MPI_Pack(pSPARC->Pm_ion, 3*pSPARC->n_atom, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + } MPI_Pack(&pSPARC->elec_T, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(&pSPARC->ion_T, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ - MPI_Pack(&pSPARC->snose, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ + MPI_Pack(&pSPARC->snose, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(&pSPARC->xi_nose, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(&pSPARC->thermos_Ti, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); } @@ -2589,21 +3721,36 @@ void RestartMD(SPARC_OBJ *pSPARC) { MPI_Pack(&pSPARC->thermos_Ti, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(&pSPARC->prtarget, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); } - else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ - MPI_Pack(&pSPARC->NPT_NP_qmass, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->Sv_NPT_NP, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->S_NPT_NP, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->NPT_NP_bmass, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_x_velo, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_y_velo, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_z_velo, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->scale, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_x, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_y, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->range_z, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + else if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + MPI_Pack(pSPARC->SNOSE, 3, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->init_Hamil_NPT_NP, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + } + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + MPI_Pack(&pSPARC->init_Hamil_NPH, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + } + MPI_Pack(&pSPARC->KE, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->Kbaro, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->Ubaro, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->kinetic_stress, 9, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->Pm_metric_tensor, 9, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->initialLatVecAngles, 3, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + if (pSPARC->Flag_latvec_scale == 0){ + MPI_Pack(&pSPARC->range_x, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->range_y, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->range_z, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->LatUVec, 9, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + } + else if (pSPARC->Flag_latvec_scale == 1){ + MPI_Pack(&pSPARC->latvec_scale_x, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->latvec_scale_y, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->latvec_scale_z, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->LatVec, 9, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + } + MPI_Pack(pSPARC->rotation_matrix, 9, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); MPI_Pack(&pSPARC->thermos_Ti, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->prtarget, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); - MPI_Pack(&pSPARC->init_Hamil_NPT_NP, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(&pSPARC->pressure_external, 1, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); + MPI_Pack(pSPARC->stress_external, 6, MPI_DOUBLE, buff, l_buff, &position, MPI_COMM_WORLD); } } @@ -2623,15 +3770,18 @@ void RestartMD(SPARC_OBJ *pSPARC) { position = 0; MPI_Unpack(buff, l_buff, &position, &pSPARC->StopCount, 1, MPI_INT, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, &pSPARC->restartCount, 1, MPI_INT, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, pSPARC->atom_pos, 3*pSPARC->n_atom, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, pSPARC->ion_vel, 3*pSPARC->n_atom, MPI_DOUBLE, MPI_COMM_WORLD); - if(pSPARC->RestartFlag == 1){ + MPI_Unpack(buff, l_buff, &position, pSPARC->atom_pos, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->ion_vel, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_COMM_WORLD); + if(pSPARC->RestartFlag == 1){ + if ((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + MPI_Unpack(buff, l_buff, &position, pSPARC->Pm_ion, 3 * pSPARC->n_atom, MPI_DOUBLE, MPI_COMM_WORLD); + } MPI_Unpack(buff, l_buff, &position, &pSPARC->elec_T, 1, MPI_DOUBLE, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, &pSPARC->ion_T, 1, MPI_DOUBLE, MPI_COMM_WORLD); - if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ - MPI_Unpack(buff, l_buff, &position, &pSPARC->snose, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->xi_nose, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->thermos_Ti, 1, MPI_DOUBLE, MPI_COMM_WORLD); + if(strcmpi(pSPARC->MDMeth,"NVT_NH") == 0){ + MPI_Unpack(buff, l_buff, &position, &pSPARC->snose, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->xi_nose, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->thermos_Ti, 1, MPI_DOUBLE, MPI_COMM_WORLD); } else if(strcmpi(pSPARC->MDMeth,"NPT_NH") == 0){ MPI_Unpack(buff, l_buff, &position, &pSPARC->NPT_NHnnos, 1, MPI_INT, MPI_COMM_WORLD); @@ -2648,37 +3798,56 @@ void RestartMD(SPARC_OBJ *pSPARC) { MPI_Unpack(buff, l_buff, &position, &pSPARC->thermos_Ti, 1, MPI_DOUBLE, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, &pSPARC->prtarget, 1, MPI_DOUBLE, MPI_COMM_WORLD); } - else if(strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ - MPI_Unpack(buff, l_buff, &position, &pSPARC->NPT_NP_qmass, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->Sv_NPT_NP, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->S_NPT_NP, 1, MPI_DOUBLE, MPI_COMM_WORLD); - - MPI_Unpack(buff, l_buff, &position, &pSPARC->NPT_NP_bmass, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_x_velo, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_y_velo, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_z_velo, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->scale, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_x, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_y, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->range_z, 1, MPI_DOUBLE, MPI_COMM_WORLD); + else if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0) || (strcmpi(pSPARC->MDMeth,"NPH") == 0)){ + if (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0){ + MPI_Unpack(buff, l_buff, &position, pSPARC->SNOSE, 3, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->init_Hamil_NPT_NP, 1, MPI_DOUBLE, MPI_COMM_WORLD); + } + else if (strcmpi(pSPARC->MDMeth,"NPH") == 0){ + MPI_Unpack(buff, l_buff, &position, &pSPARC->init_Hamil_NPH, 1, MPI_DOUBLE, MPI_COMM_WORLD); + } + MPI_Unpack(buff, l_buff, &position, &pSPARC->KE, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->Kbaro, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->Ubaro, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->kinetic_stress, 9, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->Pm_metric_tensor, 9, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->initialLatVecAngles, 3, MPI_DOUBLE, MPI_COMM_WORLD); + if (pSPARC->Flag_latvec_scale == 0){ + MPI_Unpack(buff, l_buff, &position, &pSPARC->range_x, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->range_y, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->range_z, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->LatUVec, 9, MPI_DOUBLE, MPI_COMM_WORLD); + } + else if (pSPARC->Flag_latvec_scale == 1){ + MPI_Unpack(buff, l_buff, &position, &pSPARC->latvec_scale_x, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->latvec_scale_y, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->latvec_scale_z, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->LatVec, 9, MPI_DOUBLE, MPI_COMM_WORLD); + } + MPI_Unpack(buff, l_buff, &position, pSPARC->rotation_matrix, 9, MPI_DOUBLE, MPI_COMM_WORLD); MPI_Unpack(buff, l_buff, &position, &pSPARC->thermos_Ti, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->prtarget, 1, MPI_DOUBLE, MPI_COMM_WORLD); - MPI_Unpack(buff, l_buff, &position, &pSPARC->init_Hamil_NPT_NP, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, &pSPARC->pressure_external, 1, MPI_DOUBLE, MPI_COMM_WORLD); + MPI_Unpack(buff, l_buff, &position, pSPARC->stress_external, 6, MPI_DOUBLE, MPI_COMM_WORLD); } } } if(pSPARC->RestartFlag == 1) { pSPARC->Beta = 1.0/(pSPARC->elec_T * pSPARC->kB); - if((strcmpi(pSPARC->MDMeth,"NPT_NH") == 0) || (strcmpi(pSPARC->MDMeth,"NPT_NP") == 0)) { - reinitialize_mesh_NPT(pSPARC); + if((strcmpi(pSPARC->MDMeth,"NPT_NH") == 0)) { + reinitialize_mesh_NPT(pSPARC); } + // For NPT_NP and NPH the 'reinitialize_mesh_NPT' function is being called from 'fetch_MD_cell_ingredients_restart' after calculating new Jacbdet, cell volume etc + if((strcmpi(pSPARC->MDMeth,"NPT_NP") == 0)||(strcmpi(pSPARC->MDMeth,"NPH") == 0) ){ + fetch_MD_cell_ingredients_restart(pSPARC); + //Now reinitialize mesh based on calculated Jacbdet and other ingredients + reinitialize_mesh_NPT(pSPARC); + } } free(buff); } - /* @ brief: function to rename the restart file */ @@ -2686,4 +3855,3 @@ void Rename_restart(SPARC_OBJ *pSPARC) { if( access(pSPARC->restartC_Filename, F_OK ) != -1 ) rename(pSPARC->restartC_Filename, pSPARC->restartP_Filename); } - diff --git a/src/mlff/covariance_matrix.c b/src/mlff/covariance_matrix.c index 867346f8..6d010e36 100644 --- a/src/mlff/covariance_matrix.c +++ b/src/mlff/covariance_matrix.c @@ -247,8 +247,8 @@ void add_firstDFT(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, - int row_idx, col_idx, count, atom_idx, idx; - int iatm_str, istress; + int row_idx, col_idx, count, idx; //int atom_idx; + //int iatm_str; //int istress; // calculate mean and std deviation to do the normalization mlff_str->E_store[mlff_str->E_store_counter] = E; @@ -590,14 +590,14 @@ add_newstr_rows function updates the MLFF_Obj by updating design matrix, b vecto void add_newstr_rows(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double E, double *F, double *stress_sparc) { - int row_idx, col_idx, atom_idx; - int num_Fterms_newstr, iel, iatm_str; + int row_idx, col_idx; //int atom_idx; + //int num_Fterms_newstr, iel, iatm_str; int natom = desc_str->natom; int nelem = desc_str->nelem ; int size_X3 = desc_str->size_X3; double xi_3 = desc_str->xi_3; - int kernel_typ = mlff_str->kernel_typ; + //int kernel_typ = mlff_str->kernel_typ; int rank, nprocs; MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -855,8 +855,10 @@ calculate_Kpredict function calculate the design matrix for prediction for a new //TODO: Obtain the polynomial to do the evaluation of energy and forces void calculate_Kpredict(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlff_str, double **K_predict){ - int row_idx, col_idx, atom_idx, iel, iatm_str, istress; - double E_scale, F_scale, *stress_scale; + int row_idx, col_idx; + //int atom_idx, iel, iatm_str, istress; + //=double E_scale; + double F_scale, *stress_scale; int natom = desc_str->natom; int nelem = desc_str->nelem; @@ -869,9 +871,9 @@ void calculate_Kpredict(DescriptorObj *desc_str, NeighList *nlist, MLFF_Obj *mlf MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(MPI_COMM_WORLD, &nproc); - int kernel_typ = mlff_str->kernel_typ; + //int kernel_typ = mlff_str->kernel_typ; - E_scale = mlff_str->E_scale; + //E_scale = mlff_str->E_scale; F_scale = mlff_str->F_scale * mlff_str->relative_scale_F; for (int i=0; i < mlff_str->stress_len; i++){ @@ -1072,11 +1074,12 @@ add_newtrain_cols function updates the MLFF_Obj by updating design matrix column */ void add_newtrain_cols(double *X3, int elem_typ, MLFF_Obj *mlff_str){ - int row_idx, col_idx, atom_idx, istress; - int nelem = mlff_str->nelem; - int natom = mlff_str->natom; + int row_idx, atom_idx; + //int col_idx, istress; + //int nelem = mlff_str->nelem; + //int natom = mlff_str->natom; int size_X3 = mlff_str->size_X3; - int kernel_typ = mlff_str->kernel_typ; + //int kernel_typ = mlff_str->kernel_typ; double xi_3 = mlff_str->xi_3; int rank, nprocs; diff --git a/src/mlff/hnl_soap.c b/src/mlff/hnl_soap.c index 0cf3dcee..1bf144c3 100644 --- a/src/mlff/hnl_soap.c +++ b/src/mlff/hnl_soap.c @@ -58,7 +58,8 @@ double compute_hnl(int n, int l, double r, double rcut, double sigma_atom){ double rgrid_integration[N_integration_grid]; - double rgrid_min = 0.001, rgrid_max = rcut; + double rgrid_min = 0.001; + //double rgrid_max = rcut; for (int i = 0; i < N_integration_grid; i++){ rgrid_integration[i] = rgrid_min + i*dr; @@ -71,7 +72,8 @@ double compute_hnl(int n, int l, double r, double rcut, double sigma_atom){ double q_nl = root_n/rcut; double jl_term[N_integration_grid], exp_term[N_integration_grid], ll_term[N_integration_grid]; - double sj, sy, sjp, syp, sj1; + //double sj; + double sy, sjp, syp, sj1; sphbes(l+1, q_nl*rcut, &sj1, &sy, &sjp, &syp); double C_sph_Bessel = sqrt((1.0/2.0/M_PI)*(1.0/rcut/rcut/rcut)*(1.0/sj1/sj1)); @@ -109,7 +111,8 @@ double compute_d_hnl(int n, int l, double r, double rcut, double sigma_atom){ double rgrid_integration[N_integration_grid]; - double rgrid_min = 0.001, rgrid_max = rcut; + double rgrid_min = 0.001; + //double rgrid_max = rcut; for (int i = 0; i < N_integration_grid; i++){ rgrid_integration[i] = rgrid_min + i*dr; @@ -176,7 +179,8 @@ void compute_hnl_soap(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str){ mlff_str->rgrid = (double *) malloc(sizeof(double)* pSPARC->N_rgrid_MLFF); double dr = (mlff_str->rcut-0.001)/(pSPARC->N_rgrid_MLFF-1); - double rgrid_min = 0.001, rgrid_max = mlff_str->rcut; + double rgrid_min = 0.001; + //double rgrid_max = mlff_str->rcut; for (int i = 0; i < pSPARC->N_rgrid_MLFF; i++){ mlff_str->rgrid[i] = rgrid_min + i*dr; } diff --git a/src/mlff/mlff_read_write.c b/src/mlff/mlff_read_write.c index 23eecfee..da9803da 100644 --- a/src/mlff/mlff_read_write.c +++ b/src/mlff/mlff_read_write.c @@ -55,8 +55,8 @@ void print_ref_atom_MLFF(MLFF_Obj *mlff_str){ FILE *fptr; fptr = fopen(mlff_str->ref_atom_name,"w"); - int *index_elem; - int count; + //int *index_elem; + //int count; if(fptr == NULL) { @@ -285,7 +285,7 @@ void print_restart_MLFF(MLFF_Obj *mlff_str){ void read_MLFF_files(MLFF_Obj *mlff_str, SPARC_OBJ *pSPARC){ FILE *fptr; - int info; + //int info; char a1[512], str[512]; // char str1[512] = "MLFF_data_reference_atoms.txt"; @@ -436,11 +436,11 @@ void read_MLFF_files(MLFF_Obj *mlff_str, SPARC_OBJ *pSPARC){ fgets(a1, sizeof (a1), fptr); } - int atm_typ, nimg; + //int atm_typ, nimg; int count=0; - int img_no; - double wt_temp; - int temp_int; + //int img_no; + //double wt_temp; + //int temp_int; while (!feof(fptr)){ fgets(a1, sizeof(a1), fptr); sscanf(a1, "Atom_type: %d weight: %lf", &mlff_str->natm_typ_train[count], &mlff_str->weights[count]); diff --git a/src/mlff/nrutils.h b/src/mlff/nrutils.h index cd4c1a18..08133496 100644 --- a/src/mlff/nrutils.h +++ b/src/mlff/nrutils.h @@ -1,41 +1,41 @@ #ifndef _NR_UTILS_H_ #define _NR_UTILS_H_ -static double sqrarg; +static double sqrarg __attribute__((unused)); #define SQR(a) ((sqrarg=(a)) == 0.0 ? 0.0 : sqrarg*sqrarg) -static double dsqrarg; +static double dsqrarg __attribute__((unused)); #define DSQR(a) ((dsqrarg=(a)) == 0.0 ? 0.0 : dsqrarg*dsqrarg) -static double dmaxarg1,dmaxarg2; +static double dmaxarg1 __attribute__((unused)),dmaxarg2 __attribute__((unused)); #define DMAX(a,b) (dmaxarg1=(a),dmaxarg2=(b),(dmaxarg1) > (dmaxarg2) ?\ (dmaxarg1) : (dmaxarg2)) -static double dminarg1,dminarg2; +static double dminarg1 __attribute__((unused)),dminarg2 __attribute__((unused)); #define DMIN(a,b) (dminarg1=(a),dminarg2=(b),(dminarg1) < (dminarg2) ?\ (dminarg1) : (dminarg2)) -static double maxarg1,maxarg2; +static double maxarg1 __attribute__((unused)), maxarg2 __attribute__((unused)); #define FMAX(a,b) (maxarg1=(a),maxarg2=(b),(maxarg1) > (maxarg2) ?\ (maxarg1) : (maxarg2)) -static double minarg1,minarg2; +static double minarg1 __attribute__((unused)), minarg2 __attribute__((unused)); #define FMIN(a,b) (minarg1=(a),minarg2=(b),(minarg1) < (minarg2) ?\ (minarg1) : (minarg2)) -static long lmaxarg1,lmaxarg2; +static long lmaxarg1 __attribute__((unused)), lmaxarg2 __attribute__((unused)); #define LMAX(a,b) (lmaxarg1=(a),lmaxarg2=(b),(lmaxarg1) > (lmaxarg2) ?\ (lmaxarg1) : (lmaxarg2)) -static long lminarg1,lminarg2; +static long lminarg1 __attribute__((unused)), lminarg2 __attribute__((unused)); #define LMIN(a,b) (lminarg1=(a),lminarg2=(b),(lminarg1) < (lminarg2) ?\ (lminarg1) : (lminarg2)) -static int imaxarg1,imaxarg2; +static int imaxarg1 __attribute__((unused)), imaxarg2 __attribute__((unused)); #define IMAX(a,b) (imaxarg1=(a),imaxarg2=(b),(imaxarg1) > (imaxarg2) ?\ (imaxarg1) : (imaxarg2)) -static int iminarg1,iminarg2; +static int iminarg1 __attribute__((unused)), iminarg2 __attribute__((unused)); #define IMIN(a,b) (iminarg1=(a),iminarg2=(b),(iminarg1) < (iminarg2) ?\ (iminarg1) : (iminarg2)) diff --git a/src/mlff/regression.c b/src/mlff/regression.c index 60923705..8219dae1 100644 --- a/src/mlff/regression.c +++ b/src/mlff/regression.c @@ -45,7 +45,7 @@ void CUR_sparsify_before_training(MLFF_Obj *mlff_str){ double t1, t2; - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (mlff_str->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; @@ -110,8 +110,8 @@ t1 = MPI_Wtime(); exit(1); } - int col_idx_toremove; - int cols_before_remove = mlff_str->n_cols; + //int col_idx_toremove; + //int cols_before_remove = mlff_str->n_cols; for (int k=0; k < ncols_to_remove; k++){ @@ -167,14 +167,15 @@ t2 = MPI_Wtime(); #endif t1 = MPI_Wtime(); - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (mlff_str->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; } double *a_scaled, *b_scaled; - int info, m = mlff_str->n_rows, n = mlff_str->n_cols; + //int info; + int m = mlff_str->n_rows, n = mlff_str->n_cols; mlff_str->E_scale = 1.0; mlff_str->F_scale = mlff_str->std_E/mlff_str->std_F; @@ -315,7 +316,7 @@ t2 = MPI_Wtime(); mlff_str->AtA[i] = AtA_reduced[i]; } - int ipiv[mlff_str->n_cols]; + //int ipiv[mlff_str->n_cols]; int M_total_rows; MPI_Allreduce(&mlff_str->n_rows, &M_total_rows, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD); @@ -328,7 +329,7 @@ t2 = MPI_Wtime(); t1 = MPI_Wtime(); if (rank==0){ - double sigma_w, sigma_v; + //double sigma_w, sigma_v; int dohyperparameter = 1; if (dohyperparameter){ hyperparameter_Bayesian(btb_reduced, AtA_h_reduced, Atb_h_reduced, mlff_str, M_total_rows, mlff_str->condK_min); @@ -468,7 +469,7 @@ void hyperparameter_Bayesian(double btb_reduced, double *AtA, double *Atb, MLFF_ // printf("Inside hyperparameter_Bayesian std_F: %f, std_E: %f, mu_E: %f\n",mlff_str->std_F, mlff_str->std_E, mlff_str->mu_E); int rank = 0; double t1, t2, t3, t4; - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (mlff_str->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; @@ -489,7 +490,8 @@ t1 = MPI_Wtime(); } } - int ipiv[mlff_str->n_cols], info; + //int ipiv[mlff_str->n_cols] + int info; // info = LAPACKE_dsyevd(LAPACK_COL_MAJOR, 'V', 'U', mlff_str->n_cols, AtA_h, mlff_str->n_cols, lambda_0); @@ -787,6 +789,7 @@ double get_regularization_min(double *A, int size, double condK_min){ norm = LAPACKE_dlange(LAPACK_COL_MAJOR, 'I', size, size, a_copy, size); info = LAPACKE_dgetrf(LAPACK_COL_MAJOR, size, size, a_copy, size, &ipiv[0]); + (void)info; LAPACKE_dgecon(LAPACK_COL_MAJOR, 'I', size, a_copy, size, norm, &rcond); #ifdef DEBUG printf("Regularization: 1e-%f, Condition number reciprocal: 1e%f\n",log10(reg_temp[k]), log10(rcond) ); @@ -816,12 +819,13 @@ Calculate Energy, force, stress/pressure for prediction */ void mlff_predict(double *K_predict, MLFF_Obj *mlff_str, double *E, double* F, double *stress, double* error_bayesian, int natoms ){ int rank; - int quot; + //int quot; double regul; MPI_Comm_rank(MPI_COMM_WORLD, &rank); int rows, cols; -double t1, t2, t3, t4; +double t1, t2; +//double t3, t4; t1 = MPI_Wtime(); diff --git a/src/mlff/soap_descriptor.c b/src/mlff/soap_descriptor.c index 2da8795c..bd307ac3 100644 --- a/src/mlff/soap_descriptor.c +++ b/src/mlff/soap_descriptor.c @@ -174,7 +174,7 @@ void build_nlist(const double rcut, const int nelem, const int natom, const doub for (int i = 0; i < natom_domain; i++){ int atm_idx = atom_idx_domain[i]; - int el_idx = el_idx_domain[i]; + //int el_idx = el_idx_domain[i]; double xi = atompos[3*atm_idx]; double yi = atompos[3*atm_idx+1]; double zi = atompos[3*atm_idx+2]; @@ -478,7 +478,7 @@ void build_soapObj(DescriptorObj *soap_str, NeighList *nlist, double* rgrid, dou // const double PI = 3.141592653589793; - int natom= nlist->natom; + //int natom= nlist->natom; int nelem = nlist->nelem; int uniq_el_atms, local_index; int size_cnlm = (Lmax + 1) * (Lmax + 2) * Nmax; // just \sum_{l=1}^{Lmax} (l+1) only store (m = 0 to l) @@ -563,7 +563,7 @@ void build_soapObj(DescriptorObj *soap_str, NeighList *nlist, double* rgrid, dou reshape_stress(cell_typ, nlist->BC, index); double complex *temp_dcnlm_dF = (double complex*) malloc(6 * sizeof(double complex)); - int counter1 = 0, counter2 = 0, counter3 = 0; + //int counter1 = 0, counter2 = 0, counter3 = 0; for (int i = 0; i < soap_str->natom_domain; i++){ int atm_idx = soap_str->atom_idx_domain[i]; double xi = atompos[3*atm_idx]; @@ -635,8 +635,10 @@ void build_soapObj(DescriptorObj *soap_str, NeighList *nlist, double* rgrid, dou dr_dF[4] = dy*dz/dr; dr_dF[5] = dz*dz/dr; - double dth_dr[6] = {dth_dxi[0]*dx, dth_dxi[0]*dy, dth_dxi[0]*dz, dth_dxi[1]*dy, dth_dxi[1]*dz, dth_dxi[2]*dz}; - double dphi_dr[6] = {dphi_dxi[0]*dx, dphi_dxi[0]*dy, dphi_dxi[0]*dz, dphi_dxi[1]*dy, dphi_dxi[1]*dz, dphi_dxi[2]*dz}; + (void)dr_dF; + + //double dth_dr[6] = {dth_dxi[0]*dx, dth_dxi[0]*dy, dth_dxi[0]*dz, dth_dxi[1]*dy, dth_dxi[1]*dz, dth_dxi[2]*dz}; + //double dphi_dr[6] = {dphi_dxi[0]*dx, dphi_dxi[0]*dy, dphi_dxi[0]*dz, dphi_dxi[1]*dy, dphi_dxi[1]*dz, dphi_dxi[2]*dz}; double dxi_dr[3] = {dx/dr, dy/dr, dz/dr}; rtemp[0] = dr; // Calculate h_nl and dh_nl from dpline interpoation for all combinations of n and l @@ -675,11 +677,12 @@ void build_soapObj(DescriptorObj *soap_str, NeighList *nlist, double* rgrid, dou if ((fabs(dtheta) < temp_tol || fabs(dtheta - M_PI) < temp_tol)){ double fact = 1.0; - if ((l%2 == 0) && (fabs(dtheta - M_PI) < temp_tol)) + if ((l%2 == 0) && (fabs(dtheta - M_PI) < temp_tol)){ fact = -1.0; - dFi[0] = dhnl_val * dxi_dr[0] * Ylm_val + hnl_val * dYlm_theta_val * (fact/dr) ; - dFi[1] = dhnl_val * dxi_dr[1] * Ylm_val - hnl_val * dYlm_theta_val * 1.0*I * (fact/dr); - dFi[2] = dhnl_val * dxi_dr[2] * Ylm_val + hnl_val * (dYlm_theta_val * dth_dxi[2] + dYlm_phi_val * dphi_dxi[2]); + } + dFi[0] = dhnl_val * dxi_dr[0] * Ylm_val + hnl_val * dYlm_theta_val * (fact/dr) ; + dFi[1] = dhnl_val * dxi_dr[1] * Ylm_val - hnl_val * dYlm_theta_val * 1.0*I * (fact/dr); + dFi[2] = dhnl_val * dxi_dr[2] * Ylm_val + hnl_val * (dYlm_theta_val * dth_dxi[2] + dYlm_phi_val * dphi_dxi[2]); } else { for (int iforce = 0; iforce < 3; iforce++){ dFi[iforce] = dhnl_val * dxi_dr[iforce] * Ylm_val + hnl_val * (dYlm_theta_val * dth_dxi[iforce] + dYlm_phi_val * dphi_dxi[iforce]); @@ -749,8 +752,10 @@ void build_soapObj(DescriptorObj *soap_str, NeighList *nlist, double* rgrid, dou - double complex el1_xder, el1_yder, el1_zder, el2_xder, el2_yder, el2_zder,el_xder,el_yder,el_zder; - int count_X2, neigh, count_X3, n2, el2; + double complex el1_xder, el1_yder, el1_zder, el2_xder, el2_yder, el2_zder; + //double complex el_xder,el_yder,el_zder; + //int count_X2, neigh; + int count_X3, n2, el2; int local_index2, local_index1; double const_X3, temp1, temp2, temp3; diff --git a/src/mlff/sparc_mlff_interface.c b/src/mlff/sparc_mlff_interface.c index b71f88cb..9e6a36a1 100644 --- a/src/mlff/sparc_mlff_interface.c +++ b/src/mlff/sparc_mlff_interface.c @@ -170,14 +170,20 @@ t1 = MPI_Wtime(); mlff_str->atom_idx_domain = (int *)malloc(mlff_str->natom_domain*sizeof(int)); mlff_str->el_idx_domain = (int *)malloc(mlff_str->natom_domain*sizeof(int)); mlff_str->print_mlff_flag = pSPARC->print_mlff_flag; - char str1[100] = "MLFF_data_reference_atoms.txt"; - snprintf(mlff_str->ref_atom_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/",str1); + char str1[100] = "MLFF_data_reference_atoms.txt"; + char str2[100] = "MLFF_data_reference_structures.txt"; + char str3[100] = "MLFF_RESTART.txt"; + if (strlen(pSPARC->mlff_data_folder) + strlen(str2) + 1 >= L_STRING) { + fprintf(stderr, "Warning: MLFF data folder path is very long. MLFF filenames exceeding %d characters will be truncated.\n", L_STRING); + } +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wformat-truncation" + snprintf(mlff_str->ref_atom_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/", str1); // strcpy(mlff_str->ref_atom_name, str1); - char str2[100] = "MLFF_data_reference_structures.txt"; - snprintf(mlff_str->ref_str_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/",str2); + snprintf(mlff_str->ref_str_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/", str2); // strcpy(mlff_str->ref_str_name, str2); - char str3[100] = "MLFF_RESTART.txt"; - snprintf(mlff_str->restart_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/",str3); + snprintf(mlff_str->restart_name, L_STRING, "%s%s%s", pSPARC->mlff_data_folder, "/", str3); +#pragma GCC diagnostic pop // strcpy(mlff_str->restart_name, str3); int strt = 0; if (rank==0){ @@ -296,7 +302,7 @@ void init_MLFF_simulation(SPARC_OBJ *pSPARC) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MLFF_Obj* mlff_str = pSPARC->mlff_str; - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag == 1 && rank ==0){ fp_mlff = mlff_str->fp_mlff; fprintf(fp_mlff,"--------------------------------------------------------------------------------------------\n"); @@ -375,6 +381,7 @@ void init_existing_trainable_MLFF(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str) { int rank; double t1, t2; MPI_Comm_rank(MPI_COMM_WORLD, &rank); +t1 = MPI_Wtime(); if (!rank){ // TODO: Probably need to edit or debug read_MLFF_files(mlff_str, pSPARC); @@ -411,14 +418,14 @@ t2 = MPI_Wtime(); fname_str = (char *) malloc(sizeof(char)*512); char str1[512] = "MLFF_data_reference_structures.txt"; strcpy(fname_str, str1); - double **cell_data; - double **LatUVec_data; - double **apos_data; - double *Etot_data; - double **F_data; - double **stress_data; - int *natom_data; - int **natom_elem_data; + double **cell_data = NULL; + double **LatUVec_data = NULL; + double **apos_data = NULL; + double *Etot_data = NULL; + double **F_data = NULL; + double **stress_data = NULL; + int *natom_data = NULL; + int **natom_elem_data = NULL; natom_data = (int *) malloc(sizeof(int)*mlff_str->n_str); Etot_data = (double *) malloc(sizeof(double)*mlff_str->n_str); cell_data = (double **) malloc(sizeof(double*)*mlff_str->n_str); @@ -491,8 +498,11 @@ t2 = MPI_Wtime(); delete_dyarray(&mlff_str->atom_idx_addtrain); for (int i = 0; i < mlff_str->n_str-1; i++){ if(rank == 0){ - free(apos_data[i]); // Check this for memory leak - free(F_data[i]); // Check this for memory leak +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wmaybe-uninitialized" + free(apos_data[i]); + free(F_data[i]); +#pragma GCC diagnostic pop } free(cell_data[i]); free(LatUVec_data[i]); @@ -509,6 +519,7 @@ t2 = MPI_Wtime(); free(natom_elem_data); free(Etot_data); free(natom_data); + free(fname_str); if (pSPARC->MDFlag == 1 || pSPARC->RelaxFlag == 1) { if(pSPARC->cell_typ != 0){ for(int i = 0; i < pSPARC->n_atom; i++) @@ -525,6 +536,7 @@ void init_static_MLFF(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str) { int rank; double t1, t2; MPI_Comm_rank(MPI_COMM_WORLD, &rank); +t1 = MPI_Wtime(); if (!rank){ // TODO: Probably need to edit or debug read_MLFF_files(mlff_str, pSPARC); @@ -581,7 +593,8 @@ void free_MLFF(MLFF_Obj *mlff_str){ if (rank==0 && mlff_str->print_mlff_flag==1){ fclose(mlff_str->fp_mlff); } - int natom = mlff_str->natom, K_size_row = mlff_str->n_str_max*(3*mlff_str->natom_domain + 1 + mlff_str->stress_len), nelem = mlff_str->nelem; + //int natom = mlff_str->natom, K_size_row = mlff_str->n_str_max*(3*mlff_str->natom_domain + 1 + mlff_str->stress_len); + int nelem = mlff_str->nelem; free(mlff_str->Znucl); free(mlff_str->atom_idx_domain); free(mlff_str->el_idx_domain); @@ -662,8 +675,9 @@ void pretrain_MLFF_model( int rank, nprocs; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); - double t1, t2, t3, t4; - FILE *fp_mlff; + double t1, t2; + //double t3, t4; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag == 1 && rank ==0){ fp_mlff = mlff_str->fp_mlff; } @@ -790,15 +804,8 @@ void get_domain_decompose_mlff_natom( { int natom_per_procs_quot = natom/nprocs; int natom_per_procs_rem = natom%nprocs; - int el_idx_global[natom]; - // element ID of all atoms - int count = 0; - for (int i=0; i < nelem; i++){ - for (int j=0; j < nAtomv[i]; j++){ - el_idx_global[count] = i; - count++; - } - } + //int count = 0; + int natom_procs[nprocs]; for (int i=0; i < nprocs; i++){ if (i < natom_per_procs_rem){ @@ -863,18 +870,19 @@ void get_domain_decompose_mlff_idx( */ void MLFF_train_predict(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str){ - double t1, t2, t3, t4; - t3 = MPI_Wtime(); + double t1, t2; + //double t3, t4; + //t3 = MPI_Wtime(); int nprocs, rank; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag == 1 && rank ==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; } - int doMLFF = pSPARC->mlff_flag; - int initial_train; + //int doMLFF = pSPARC->mlff_flag; + int initial_train = -1; if (pSPARC->mlff_flag==1){ initial_train= pSPARC->begin_train_steps; } @@ -1090,12 +1098,14 @@ t2 = MPI_Wtime(); for (int i=0; i < pSPARC->n_atom*3; i++){ pSPARC->forces[i] = -1.0*F_predict[i]; } - double E_internal, entropy; + double E_internal; if (pSPARC->mlff_internal_energy_flag){ + double entropy; E_internal = pSPARC->Etot*mlff_str->internal_energy_model_weights[1] + mlff_str->internal_energy_model_weights[0]; entropy = pSPARC->Etot - E_internal; + pSPARC->Entropy = entropy; } - pSPARC->Entropy = entropy; + if (pSPARC->mlff_pressure_train_flag==0){ for(int i = 0; i < mlff_str->stress_len; i++){ pSPARC->stress[index[i]] = stress_predict[i]; @@ -1114,7 +1124,7 @@ t2 = MPI_Wtime(); free(stress_predict); free(bayesian_error); } -t4 = MPI_Wtime(); +//t4 = MPI_Wtime(); } /** @@ -1126,7 +1136,7 @@ void MLFF_only_predict(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str){ MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); double t1, t2; - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; @@ -1183,12 +1193,13 @@ t2 = MPI_Wtime(); */ void sparc_mlff_interface_initialDFT(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str){ -double t1, t2, t3, t4; -t3 = MPI_Wtime(); +double t1, t2; +//double t3, t4; +//t1 = MPI_Wtime(); int rank, nprocs; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag==1 && rank==0){ fp_mlff = mlff_str->fp_mlff; } @@ -1196,8 +1207,8 @@ t3 = MPI_Wtime(); for (int i=0; i Ntypes; i++){ Z[i] = pSPARC->Znucl[i]; } - double F_estimate_max; - double **K_predict, *K_predict_col_major; + //double F_estimate_max; + //double **K_predict, *K_predict_col_major; double *geometric_ratio = (double*) malloc(2 * sizeof(double)); geometric_ratio[0] = pSPARC->CUTOFF_y[0]/pSPARC->CUTOFF_x[0]; geometric_ratio[1] = pSPARC->CUTOFF_z[0]/pSPARC->CUTOFF_x[0]; @@ -1281,12 +1292,13 @@ t2 = MPI_Wtime(); */ void sparc_mlff_interface_addDFT(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str){ -double t1, t2, t3, t4; -t3 = MPI_Wtime(); +double t1, t2; +//double t3, t4; +//t3 = MPI_Wtime(); int rank, nprocs; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; @@ -1301,8 +1313,9 @@ t3 = MPI_Wtime(); nlist = (NeighList *) malloc(sizeof(NeighList)*1); desc_str = (DescriptorObj *) malloc(sizeof(DescriptorObj)*1); int *BC, *atomtyp; - double *cell, F_estimate_max; - double **K_predict, *K_predict_col_major; + double *cell; + //double F_estimate_max; + //double **K_predict, *K_predict_col_major; int nelem = mlff_str->nelem; int size_X3 = mlff_str->size_X3; double xi_3 = mlff_str->xi_3; @@ -1393,10 +1406,10 @@ t1 = MPI_Wtime(); } // Only atoms whose force error was larger than the threshold X3_toadd = (double **) malloc(sizeof(double *)* (((&mlff_str->atom_idx_addtrain))->len)); - int atom_typ1[((&mlff_str->atom_idx_addtrain))->len]; + //int atom_typ1[((&mlff_str->atom_idx_addtrain))->len]; for (int i =0; i<(((&mlff_str->atom_idx_addtrain))->len); i++){ X3_toadd[i] = (double *) malloc(sizeof(double)*size_X3); - atom_typ1[i] = atomtyp[((&mlff_str->atom_idx_addtrain))->array[i]]; + //atom_typ1[i] = atomtyp[((&mlff_str->atom_idx_addtrain))->array[i]]; for (int j=0; j < size_X3; j++){ X3_toadd[i][j] = X3_gathered_2D[((&mlff_str->atom_idx_addtrain))->array[i]][j]; } @@ -1476,7 +1489,7 @@ t2 = MPI_Wtime(); free(stress); free(highrank_ID_descriptors); free(Z); -t4 = MPI_Wtime(); +//t4 = MPI_Wtime(); } /** @@ -1484,12 +1497,13 @@ t4 = MPI_Wtime(); */ void sparc_mlff_interface_predict(SPARC_OBJ *pSPARC, MLFF_Obj *mlff_str, double *E_predict, double *F_predict, double *stress_predict, double *bayesian_error){ -double t1, t2, t3, t4; -t3 = MPI_Wtime(); +double t1, t2; +//double t3, t4; +//t3 = MPI_Wtime(); int nprocs, rank; MPI_Comm_size(MPI_COMM_WORLD, &nprocs); MPI_Comm_rank(MPI_COMM_WORLD, &rank); - FILE *fp_mlff; + FILE *fp_mlff = NULL; if (pSPARC->print_mlff_flag==1 && rank==0){ // fp_mlff = fopen("mlff.log","a"); fp_mlff = mlff_str->fp_mlff; @@ -1499,7 +1513,8 @@ t3 = MPI_Wtime(); nlist = (NeighList *) malloc(sizeof(NeighList)*1); desc_str = (DescriptorObj *) malloc(sizeof(DescriptorObj)*1); int *BC, *atomtyp; - double *cell, F_estimate_max; + double *cell; + //double F_estimate_max; double **K_predict, *K_predict_col_major; int *Z; Z = (int *)malloc(pSPARC->Ntypes*sizeof(int)); @@ -1636,7 +1651,7 @@ t2 = MPI_Wtime(); free(nlist); free(desc_str); free(Z); -t4 = MPI_Wtime(); +//t4 = MPI_Wtime(); } /** @@ -1646,7 +1661,8 @@ t4 = MPI_Wtime(); // TODO: Implement static printing void write_MLFF_results(SPARC_OBJ *pSPARC){ int rank, nproc, i; - FILE *output_fp, *static_fp; + FILE *output_fp = NULL; + FILE *static_fp = NULL; MPI_Comm_rank(MPI_COMM_WORLD, &rank); MPI_Comm_size(MPI_COMM_WORLD, &nproc); // write energies into output file diff --git a/src/mlff/spherical_harmonics.c b/src/mlff/spherical_harmonics.c index 5e083b73..9b2977a2 100644 --- a/src/mlff/spherical_harmonics.c +++ b/src/mlff/spherical_harmonics.c @@ -162,6 +162,7 @@ void sph_harmonics(const double theta, const double phi, const int LL, memsize_Y = (LL+1)*(LL+1) ; + (void)memsize_Y; P = (double *) malloc(sizeof(double)*memsize_A_B_P); for ( size_t l =2; l <= LL ; l++) { diff --git a/src/nlocVecRoutines.c b/src/nlocVecRoutines.c index d0fcc563..a8e06004 100644 --- a/src/nlocVecRoutines.c +++ b/src/nlocVecRoutines.c @@ -63,7 +63,7 @@ void GetInfluencingAtoms_nloc(SPARC_OBJ *pSPARC, ATOM_NLOC_INFLUENCE_OBJ **Atom_ MPI_Comm_rank(comm, &rank_comm); double DMxs, DMxe, DMys, DMye, DMzs, DMze; - double Lx, Ly, Lz, rc, x0, y0, z0, x0_i, y0_i, z0_i, x2, y2, z2, r2, rc2, rcbox_x, rcbox_y, rcbox_z, x, y, z; + double Lx, Ly, Lz, rc, x0, y0, z0, x0_i, y0_i, z0_i, r2, rc2, rcbox_x, rcbox_y, rcbox_z, x, y, z; int count_overlap_nloc, count_overlap_nloc_sphere, ityp, i, j, k, count, i_DM, j_DM, k_DM, iat, atmcount, atmcount2, DMnx, DMny; int pp, qq, rr, ppmin, ppmax, qqmin, qqmax, rrmin, rrmax; diff --git a/src/ofdft/ofdft.c b/src/ofdft/ofdft.c index bfb09f70..ab7b64d1 100644 --- a/src/ofdft/ofdft.c +++ b/src/ofdft/ofdft.c @@ -602,7 +602,11 @@ void Setup_Comms_OFDFT(SPARC_OBJ *pSPARC) { } } } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wstringop-overread" MPI_Dist_graph_create_adjacent(pSPARC->dmcomm_phi,nneighb,neighb,(int *)MPI_UNWEIGHTED,nneighb,neighb,(int *)MPI_UNWEIGHTED,MPI_INFO_NULL,0,&pSPARC->comm_dist_graph_phi); // creates a distributed graph topology (adjacent, cartesian cubical) + #pragma GCC diagnostic pop //pSPARC->dmcomm_phi = pSPARC->comm_dist_graph_phi; free(neighb); } diff --git a/src/parallelization.c b/src/parallelization.c index e982662b..8ea57e86 100644 --- a/src/parallelization.c +++ b/src/parallelization.c @@ -52,6 +52,7 @@ */ void Setup_Comms(SPARC_OBJ *pSPARC) { int i, j, dims[3] = {0, 0, 0}, periods[3], ierr; + (void)j; int nproc, rank; int size_spincomm, rank_spincomm; int nproc_kptcomm, rank_kptcomm, size_kptcomm; @@ -331,7 +332,11 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { } } } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wstringop-overread" MPI_Dist_graph_create_adjacent(pSPARC->kptcomm_topo,nneighb,neighb,(int *)MPI_UNWEIGHTED,nneighb,neighb,(int *)MPI_UNWEIGHTED,MPI_INFO_NULL,0,&pSPARC->kptcomm_topo_dist_graph); + #pragma GCC diagnostic pop free(neighb); } } @@ -586,7 +591,11 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { } } } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wstringop-overread" MPI_Dist_graph_create_adjacent(pSPARC->dmcomm,nneighb,neighb,(int *)MPI_UNWEIGHTED,nneighb,neighb,(int *)MPI_UNWEIGHTED,MPI_INFO_NULL,0,&pSPARC->comm_dist_graph_psi); // creates a distributed graph topology (adjacent, cartesian cubical) + #pragma GCC diagnostic pop //pSPARC->dmcomm_phi = pSPARC->comm_dist_graph_phi; free(neighb); } @@ -973,7 +982,11 @@ void Setup_Comms(SPARC_OBJ *pSPARC) { } } } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wstringop-overread" MPI_Dist_graph_create_adjacent(pSPARC->dmcomm_phi,nneighb,neighb,(int *)MPI_UNWEIGHTED,nneighb,neighb,(int *)MPI_UNWEIGHTED,MPI_INFO_NULL,0,&pSPARC->comm_dist_graph_phi); // creates a distributed graph topology (adjacent, cartesian cubical) + #pragma GCC diagnostic pop //pSPARC->dmcomm_phi = pSPARC->comm_dist_graph_phi; free(neighb); } @@ -2448,11 +2461,17 @@ void D2D(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int *sDMVert, #endif if (send_comm != MPI_COMM_NULL) { +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wstringop-overflow" MPI_Waitall(nsend_tot, send_request, MPI_STATUS_IGNORE); +#pragma GCC diagnostic pop } if (recv_comm != MPI_COMM_NULL) { +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wstringop-overflow" MPI_Waitall(nrecv_tot, recv_request, MPI_STATUS_IGNORE); +#pragma GCC diagnostic pop for (n = 0; n < nrecv_tot; n++) { DMnd = 1; for (i = 0; i < ndims; i++) { @@ -2758,8 +2777,12 @@ void Set_D2Dext_Target(D2Dext_OBJ *d2dext_sender, D2Dext_OBJ *d2dext_recvr, * (d2dext_recvr->layers[2] + d2dext_recvr->layers[3] + 1) * (d2dext_recvr->layers[4] + d2dext_recvr->layers[5] + 1) - 1; + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wstringop-overread" MPI_Dist_graph_create_adjacent(cart, sources, rneighs, (int *)MPI_UNWEIGHTED, destinations, sneighs, (int *)MPI_UNWEIGHTED, MPI_INFO_NULL, 0, comm_d2dext); + #pragma GCC diagnostic pop + d2dext_sender->counts = (int *) calloc(destinations, sizeof(int)); d2dext_sender->displs = (int *) calloc(destinations, sizeof(int)); diff --git a/src/readfiles.c b/src/readfiles.c index 67bb969b..856ed4cb 100644 --- a/src/readfiles.c +++ b/src/readfiles.c @@ -50,7 +50,14 @@ void find_element(char element[8], char *atom_type) memcpy(element, str, pch-str); element[pch-str] = '\0'; } else { - strncpy( element, str, 8 ); + + if (strlen(str) >= 8) { + fprintf(stderr, "Warning: Element name '%s' exceeds 8-character limit. Truncating.\n", str); + } + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" + snprintf(element, 8, "%s", str); + #pragma GCC diagnostic pop } } @@ -140,7 +147,14 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { Flag_fdgrid = Flag_ecut = Flag_meshspacing = 0; int Flag_tol_relaxcell = 0; + if (strlen(pSPARC_Input->filename) + 5 >= L_STRING) { + fprintf(stderr, "Warning: Input filename is very long. Input_filename.inpt exceeding 512 characters, it will be truncated.\n"); + } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" snprintf(input_filename, L_STRING, "%s.inpt", pSPARC_Input->filename); + #pragma GCC diagnostic pop FILE *input_fp = fopen(input_filename,"r"); @@ -777,6 +791,51 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { exit(EXIT_FAILURE); } fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPT_NP_ANGLES:") == 0){ + fscanf(input_fp,"%d",&pSPARC_Input->NPT_NP_ANGLES); + fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPH_SCALE_VECS:") == 0) { + int dir[3] = {0, 0, 0}; + pSPARC_Input->NPHscaleVecs[0] = 0; pSPARC_Input->NPHscaleVecs[1] = 0; pSPARC_Input->NPHscaleVecs[2] = 0; + int scanfResult; + scanfResult = fscanf(input_fp,"%d %d %d\n",&dir[0], &dir[1], &dir[2]); + if (scanfResult == -1) { + scanfResult = fscanf(input_fp,"%d %d\n",&dir[0], &dir[1]); + } + if (scanfResult == -1) { + scanfResult = fscanf(input_fp,"%d\n",&dir[0]); + } + if (scanfResult == -1) { + printf("To correctly input NPH_SCALE_VECS, please do not add space or other characters between number and newline.\n"); + printf("input as NPH_SCALE_VECS: 1 2 3\n"); + exit(EXIT_FAILURE); + } + for (int i = 0; i < 3; i++) { + if (dir[i] > 0) pSPARC_Input->NPHscaleVecs[dir[i] - 1] = 1; + } + // fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPH_SCALE_CONSTRAINTS:") == 0) { + fscanf(input_fp,"%s",temp); + if (strcmpi(temp,"none") == 0) { + pSPARC_Input->NPHconstraintFlag = 0; + } else if ((strcmpi(temp, "12") == 0) || (strcmpi(temp, "21") == 0)) { + pSPARC_Input->NPHconstraintFlag = 1; + } else if ((strcmpi(temp, "13") == 0) || (strcmpi(temp, "31") == 0)) { + pSPARC_Input->NPHconstraintFlag = 2; + } else if ((strcmpi(temp, "23") == 0) || (strcmpi(temp, "32") == 0)) { + pSPARC_Input->NPHconstraintFlag = 3; + } else if ((strcmpi(temp, "123") == 0) || (strcmpi(temp, "132") == 0) || (strcmpi(temp, "213") == 0) || + (strcmpi(temp, "231") == 0) || (strcmpi(temp, "312") == 0) || (strcmpi(temp, "321") == 0)) { + pSPARC_Input->NPHconstraintFlag = 4; + } + else { + printf("Cannot recognize NPH_SCALE_CONSTRAINTS: %s\n", temp); + exit(EXIT_FAILURE); + } + fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPH_ANGLES:") == 0){ + fscanf(input_fp,"%d",&pSPARC_Input->NPH_ANGLES); + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"NPT_NH_QMASS:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->NPT_NHnnos); for (int subscript_NPTNH_qmass = 0; subscript_NPTNH_qmass < pSPARC_Input->NPT_NHnnos; subscript_NPTNH_qmass++){ @@ -795,6 +854,16 @@ void read_input(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { } else if (strcmpi(str,"NPT_NP_BMASS:") == 0) { fscanf(input_fp,"%lf",&pSPARC_Input->NPT_NP_bmass); fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"NPH_BMASS:") == 0) { + fscanf(input_fp,"%lf",&pSPARC_Input->NPH_bmass); + fscanf(input_fp, "%*[^\n]\n"); + } else if (strcmpi(str,"EXTERNAL_PRESSURE:") == 0) { + fscanf(input_fp,"%lf",&pSPARC_Input->pressure_external); + fscanf(input_fp, "%*[^\n]\n"); + }else if (strcmpi(str,"EXTERNAL_STRESS:") == 0) { + fscanf(input_fp,"%lf %lf %lf %lf %lf %lf",&pSPARC_Input->stress_external[0], &pSPARC_Input->stress_external[1], &pSPARC_Input->stress_external[2] + ,&pSPARC_Input->stress_external[3], &pSPARC_Input->stress_external[4], &pSPARC_Input->stress_external[5]); + fscanf(input_fp, "%*[^\n]\n"); } else if (strcmpi(str,"STANDARD_EIGEN:") == 0) { fscanf(input_fp,"%d",&pSPARC_Input->StandardEigenFlag); fscanf(input_fp, "%*[^\n]\n"); @@ -1463,7 +1532,16 @@ void read_ion(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { char *ion_filename = malloc(L_STRING * sizeof(char)); char *str = malloc(L_STRING * sizeof(char)); int i, ityp, typcnt, atmcnt_coord, atmcnt_relax, atmcnt_spin, *atmcnt_cum, n_atom; + + if (strlen(pSPARC->filename) + 4 >= L_STRING) { + fprintf(stderr, "Warning: Ion filename is very long. Ion_filename.ion exceeding 512 characters will be truncated.\n"); + } + + #pragma GCC diagnostic push + #pragma GCC diagnostic ignored "-Wformat-truncation" snprintf(ion_filename, L_STRING, "%s.ion", pSPARC->filename); + #pragma GCC diagnostic pop + FILE *ion_fp = fopen(ion_filename,"r"); if (ion_fp == NULL) { @@ -1726,7 +1804,7 @@ void read_ion(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { exit(EXIT_FAILURE); } //simplifyPath(str_tmp, &pSPARC->psdName[typcnt*L_PSD], L_PSD); - snprintf(&pSPARC->psdName[typcnt*L_PSD], L_PSD, "%s", str_tmp); + snprintf(&pSPARC->psdName[typcnt*L_PSD], L_PSD, "%.*s", L_PSD - 1, str_tmp); free(str_tmp); #undef STR #undef STR_ @@ -1783,7 +1861,7 @@ void read_ion(SPARC_INPUT_OBJ *pSPARC_Input, SPARC_OBJ *pSPARC) { /* Identify atom types for which radial solve is desired */ typcnt = -1; char *atm_str= malloc(L_ATMTYPE * sizeof(char)); - int id_OG; int str_len; + int id_OG = 0; int str_len; int atm_flag = 0; // while (!feof(ion_fp)) { // fscanf(ion_fp,"%s",str); diff --git a/src/socket/driver.c b/src/socket/driver.c index 0ca07775..6a6b0230 100644 --- a/src/socket/driver.c +++ b/src/socket/driver.c @@ -413,7 +413,8 @@ void reinit_mesh(SPARC_OBJ *pSPARC){ } int FDn = pSPARC->order / 2; - int p, i; + int p; + //int i; // 1st derivative weights including mesh double dx_inv, dy_inv, dz_inv; dx_inv = 1.0 / pSPARC->delta_x; @@ -705,7 +706,7 @@ int read_atoms_position_fom_socket(SPARC_OBJ *pSPARC, int init) int ret = 0; MPI_Comm_rank(MPI_COMM_WORLD, &rank); // TODO: check if status is in IPI_MSG_POSDATA - int sockfd = pSPARC->socket_fd; + //int sockfd = pSPARC->socket_fd; int natoms; double ipi_cell[9], ipi_inv_cell[9]; // The read process will need to get the forces, although we don't pass them back to SPARC @@ -788,7 +789,7 @@ void stress_to_virial(SPARC_OBJ *pSPARC, double *virial) if (pSPARC->Calc_stress == 0){ if (rank == 0) printf("Stress is not calculated in this system. Will return zero-stress tensor to the socket server.\n"); - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i]= 0.0; } } @@ -796,7 +797,7 @@ void stress_to_virial(SPARC_OBJ *pSPARC, double *virial) else if (pSPARC->BC == 1){ if (rank == 0) printf("You're simulating an isolated system, no stress will be calculated. Zero stress tensor will be send to the socket server\n"); - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i]= 0.0; } } @@ -806,17 +807,17 @@ void stress_to_virial(SPARC_OBJ *pSPARC, double *virial) printf("The simulation has 2D stress tensor in Ha/Bohr**2. The equivalent value in periodic system will be returned!\n"); // Periodic in xy- if (pSPARC->BCx == 0 && pSPARC->BCy == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= pSPARC->range_z; }} // Periodic in xz- else if (pSPARC->BCx == 0 && pSPARC->BCz == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= pSPARC->range_y; }} // Periodic in yz- else if (pSPARC->BCy == 0 && pSPARC->BCz == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= pSPARC->range_x; } } @@ -827,18 +828,18 @@ void stress_to_virial(SPARC_OBJ *pSPARC, double *virial) printf("The simulation has 1D stress tensor in Ha/Bohr. The equivalent value in periodic system will be returned!\n"); // Periodic in x- if (pSPARC->BCx == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= (pSPARC->range_y * pSPARC->range_z); } } // Periodic in y- else if (pSPARC->BCy == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= (pSPARC->range_x * pSPARC->range_z); } } else if (pSPARC->BCx == 0){ - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= (pSPARC->range_x * pSPARC->range_y); } } @@ -847,7 +848,7 @@ void stress_to_virial(SPARC_OBJ *pSPARC, double *virial) else if (pSPARC->BC >= 5 && pSPARC->BC <= 7){ if (rank == 0) printf("The simulation has 1D stress tensor in Ha/Bohr (cyclic or helix boundaries). The equivalent value in periodic system will be returned!\n"); - for (int i; i < 9; i++){ + for (int i = 0; i < 9; i++){ virial_calc[i] /= (M_PI * ( pow(pSPARC->xout,2.0) - pow(pSPARC->xin,2.0) ) ) ; } } @@ -868,12 +869,13 @@ int write_forces_to_socket(SPARC_OBJ *pSPARC) int ret = 1; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int sockfd = pSPARC->socket_fd; + //int sockfd = pSPARC->socket_fd; int natoms = pSPARC->n_atom; double ipi_potential; double ipi_virial[9]; // The read process will need to get the forces, although we don't pass them back to SPARC - double ipi_atom_pos[3 * natoms], ipi_forces[3 * natoms]; + //double ipi_atom_pos[3 * natoms]; + double ipi_forces[3 * natoms]; // Check if we need to substract entropy ipi_potential = pSPARC->Etot; memcpy(ipi_forces, pSPARC->forces, sizeof(double) * 3 * natoms); @@ -903,7 +905,7 @@ int write_message_to_socket(SPARC_OBJ *pSPARC, char *message) int ret = 0; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int sockfd = pSPARC->socket_fd; + //int sockfd = pSPARC->socket_fd; char clean_msg[IPI_HEADERLEN + 1]; // memset(clean_msg, ' ', IPI_HEADERLEN + 1); if (strlen(message) > IPI_HEADERLEN) @@ -912,7 +914,7 @@ int write_message_to_socket(SPARC_OBJ *pSPARC, char *message) exit(EXIT_FAILURE); } - strncpy(clean_msg, message, strlen(message)); + memcpy(clean_msg, message, strlen(message)); memset(clean_msg + strlen(message), ' ', IPI_HEADERLEN - strlen(message)); clean_msg[IPI_HEADERLEN] = '\0'; if (rank == 0){ @@ -1040,10 +1042,10 @@ void print_socket_error_info(SPARC_OBJ *pSPARC) int read_setparam(SPARC_OBJ *pSPARC) { int rank; - int ret = 0; + // int ret = 0; MPI_Comm_rank(MPI_COMM_WORLD, &rank); // TODO: check if status is in IPI_MSG_POSDATA - int sockfd = pSPARC->socket_fd; + //int sockfd = pSPARC->socket_fd; int msglen = 0; char *msg; if (rank == 0) @@ -1085,7 +1087,7 @@ void main_Socket(SPARC_OBJ *pSPARC) if (rank == 0) printf("Starting socket communication\n"); #endif // DEBUG - int sfd = pSPARC->socket_fd; + //int sfd = pSPARC->socket_fd; int status, init, hasdata, retcode, print_socket_err; status = -1; // -1: not initialized init = 1; diff --git a/src/socket/libinetsocket.c b/src/socket/libinetsocket.c index f68989b0..57a214f0 100644 --- a/src/socket/libinetsocket.c +++ b/src/socket/libinetsocket.c @@ -155,7 +155,8 @@ static inline signed int check_error(int return_value) { */ int create_inet_stream_socket(const char *host, const char *service, char proto_osi3, int flags) { - int sfd, return_value; + int sfd = -1; + int return_value; struct addrinfo hint, *result, *result_check; #ifdef VERBOSE const char *errstring; diff --git a/src/tools.c b/src/tools.c index bead7c64..f582e817 100644 --- a/src/tools.c +++ b/src/tools.c @@ -2679,9 +2679,9 @@ void MKL_MDiFFT_batch(double _Complex *c2c_3dinput, int ncol, MKL_LONG *dim_size * @brief FFTW multi-dimension FFT interface, complex to complex. */ void FFTW_MDFFT(int *dim_sizes, double _Complex *c2c_3dinput, double _Complex *c2c_3doutput) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; - int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; + //int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; p = fftw_plan_dft(3, dim_sizes, c2c_3dinput, c2c_3doutput, FFTW_FORWARD, FFTW_ESTIMATE); fftw_execute(p); fftw_destroy_plan(p); @@ -2691,7 +2691,7 @@ void FFTW_MDFFT(int *dim_sizes, double _Complex *c2c_3dinput, double _Complex *c * @brief FFTW multi-dimension iFFT interface, complex to complex. */ void FFTW_MDiFFT(int *dim_sizes, double _Complex *c2c_3dinput, double _Complex *c2c_3doutput) { - fftw_complex *in, *out; + // fftw_complex *in, *out; fftw_plan p; int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2], i; p = fftw_plan_dft(3, dim_sizes, c2c_3dinput, c2c_3doutput, FFTW_BACKWARD, FFTW_ESTIMATE); @@ -2706,9 +2706,9 @@ void FFTW_MDiFFT(int *dim_sizes, double _Complex *c2c_3dinput, double _Complex * * Warning: This routine might change input array */ void FFTW_MDFFT_real(int *dim_sizes, double *r2c_3dinput, double _Complex *r2c_3doutput) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; - int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; + // int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; p = fftw_plan_dft_r2c(3, dim_sizes, r2c_3dinput, r2c_3doutput, FFTW_ESTIMATE); fftw_execute(p); fftw_destroy_plan(p); @@ -2718,7 +2718,7 @@ void FFTW_MDFFT_real(int *dim_sizes, double *r2c_3dinput, double _Complex *r2c_3 * @brief FFTW multi-dimension FFT interface, complex to real. */ void FFTW_MDiFFT_real(int *dim_sizes, double _Complex *c2r_3dinput, double *c2r_3doutput) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2], i; p = fftw_plan_dft_c2r(3, dim_sizes, c2r_3dinput, c2r_3doutput, FFTW_ESTIMATE); @@ -2731,7 +2731,7 @@ void FFTW_MDiFFT_real(int *dim_sizes, double _Complex *c2r_3dinput, double *c2r_ void FFTW_MDFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; p = fftw_plan_many_dft(3, dim_sizes, ncol, c2c_3dinput, dim_sizes, 1, idist, c2c_3doutput, dim_sizes, 1, odist, FFTW_FORWARD, FFTW_ESTIMATE); @@ -2741,7 +2741,7 @@ void FFTW_MDFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, in void FFTW_MDiFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, int idist, double _Complex *c2c_3doutput, int odist) { - fftw_complex *in, *out; + // fftw_complex *in, *out; fftw_plan p; int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2]; p = fftw_plan_many_dft(3, dim_sizes, ncol, c2c_3dinput, dim_sizes, 1, idist, @@ -2755,7 +2755,7 @@ void FFTW_MDiFFT_batch(int *dim_sizes, int ncol, double _Complex *c2c_3dinput, i // Warning: This routine might change input array void FFTW_MDFFT_batch_real(int *dim_sizes, int ncol, double *r2c_3dinput, int *inembed, int idist, double _Complex *r2c_3doutput, int *onembed, int odist) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; p = fftw_plan_many_dft_r2c(3, dim_sizes, ncol, r2c_3dinput, inembed, 1, idist, r2c_3doutput, onembed, 1, odist, FFTW_ESTIMATE); @@ -2764,7 +2764,7 @@ void FFTW_MDFFT_batch_real(int *dim_sizes, int ncol, double *r2c_3dinput, int *i } void FFTW_MDiFFT_batch_real(int *dim_sizes, int ncol, double _Complex *c2r_3dinput, int *inembed, int idist, double *c2r_3doutput, int *onembed, int odist) { - fftw_complex *in, *out; + //fftw_complex *in, *out; fftw_plan p; int N = dim_sizes[0] * dim_sizes[1] * dim_sizes[2], i; p = fftw_plan_many_dft_c2r(3, dim_sizes, ncol, c2r_3dinput, inembed, 1, idist, c2r_3doutput, onembed, 1, odist, FFTW_ESTIMATE); diff --git a/src/xc/exx/exactExchange.c b/src/xc/exx/exactExchange.c index 7ae03bb7..c86e2dbf 100644 --- a/src/xc/exx/exactExchange.c +++ b/src/xc/exx/exactExchange.c @@ -907,7 +907,8 @@ void pois_fft(SPARC_OBJ *pSPARC, double *rhs, double *pois_const, int ncol, doub if (ncol == 0) return; int Nd = pSPARC->Nd; - int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + (void)Nd; + int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; int Ndc = Nz * Ny * (Nx/2+1); double _Complex *rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Ndc * ncol); assert(rhs_bar != NULL); @@ -1187,7 +1188,8 @@ void solving_for_Xi(SPARC_OBJ *pSPARC, double *psi, double *occ, double *Xi) solve_half_local_poissons_equation_apply2Xi(pSPARC, Nband_M, psi + spinor*DMnd, DMndsp, occ_, Xi_ + spinor*DMnd, DMndsp); } else { t1 = MPI_Wtime(); - int res = MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + MPI_Status stats[2]; + int res = MPI_Waitall(2, reqs, stats); assert(res == MPI_SUCCESS); double *sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; diff --git a/src/xc/exx/exactExchangeKpt.c b/src/xc/exx/exactExchangeKpt.c index 75b8c151..485e23dc 100644 --- a/src/xc/exx/exactExchangeKpt.c +++ b/src/xc/exx/exactExchangeKpt.c @@ -179,7 +179,8 @@ void solving_for_Xi_kpt(SPARC_OBJ *pSPARC, } } else { t1 = MPI_Wtime(); - MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); + MPI_Status stats_kpt[2]; + MPI_Waitall(2, reqs_kpt, stats_kpt); sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; if (rep_kpt != reps_kpt) { @@ -210,7 +211,8 @@ void solving_for_Xi_kpt(SPARC_OBJ *pSPARC, } } else { t1 = MPI_Wtime(); - MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); + MPI_Status stats_band[2]; + MPI_Waitall(2, reqs_band, stats_band); sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; if (rep_band != reps_band) { @@ -914,7 +916,8 @@ void pois_fft_kpt(SPARC_OBJ *pSPARC, double _Complex *rhs, double *pois_const, if (ncol == 0) return; int Nd = pSPARC->Nd; - int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + int Nx = pSPARC->Nx, Ny = pSPARC->Ny, Nz = pSPARC->Nz; + (void)Nx; (void)Ny; (void)Nz; double _Complex *rhs_bar = (double _Complex*) malloc(sizeof(double _Complex) * Nd * ncol); assert(rhs_bar != NULL); int *Kptshift_map = pSPARC->Kptshift_map; diff --git a/src/xc/exx/exactExchangePressure.c b/src/xc/exx/exactExchangePressure.c index a4d74b01..77a3aee4 100644 --- a/src/xc/exx/exactExchangePressure.c +++ b/src/xc/exx/exactExchangePressure.c @@ -189,7 +189,8 @@ void Calculate_exact_exchange_pressure_linear_ACE(SPARC_OBJ *pSPARC, sendbuff = psi; } } else { - MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + MPI_Status stats[2]; + MPI_Waitall(2, reqs, stats); // first gather the orbitals in the rotation way sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; @@ -479,7 +480,8 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } else { - MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); + MPI_Status stats_kpt[2]; + MPI_Waitall(2, reqs_kpt, stats_kpt); sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; if (rep_kpt != reps_kpt) { @@ -504,7 +506,8 @@ void Calculate_exact_exchange_pressure_kpt_ACE(SPARC_OBJ *pSPARC, transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } } else { - MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); + MPI_Status stats_band[2]; + MPI_Waitall(2, reqs_band, stats_band); sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; if (rep_band != reps_band) { diff --git a/src/xc/exx/exactExchangeStress.c b/src/xc/exx/exactExchangeStress.c index 3f22c984..828cb143 100644 --- a/src/xc/exx/exactExchangeStress.c +++ b/src/xc/exx/exactExchangeStress.c @@ -239,7 +239,8 @@ void Calculate_exact_exchange_stress_linear_ACE(SPARC_OBJ *pSPARC, sendbuff = psi; } } else { - MPI_Waitall(2, reqs, MPI_STATUSES_IGNORE); + MPI_Status stats[2]; + MPI_Waitall(2, reqs, stats); // first gather the orbitals in the rotation way sendbuff = (rep%2==1) ? psi_storage1 : psi_storage2; recvbuff = (rep%2==1) ? psi_storage2 : psi_storage1; @@ -694,7 +695,8 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, transfer_orbitals_kptbridgecomm(pSPARC, sendbuff_kpt, recvbuff_kpt, rep_kpt, reqs_kpt, sizeof(double _Complex)); } } else { - MPI_Waitall(2, reqs_kpt, MPI_STATUSES_IGNORE); + MPI_Status stats_kpt[2]; + MPI_Waitall(2, reqs_kpt, stats_kpt); sendbuff_kpt = (rep_kpt%2==1) ? psi_storage2_kpt : psi_storage1_kpt; recvbuff_kpt = (rep_kpt%2==1) ? psi_storage1_kpt : psi_storage2_kpt; if (rep_kpt != reps_kpt) { @@ -718,8 +720,9 @@ void Calculate_exact_exchange_stress_kpt_ACE(SPARC_OBJ *pSPARC, recvbuff_band = psi_storage1_band; transfer_orbitals_blacscomm(pSPARC, sendbuff_band, recvbuff_band, rep_band, reqs_band, sizeof(double _Complex)); } - } else { - MPI_Waitall(2, reqs_band, MPI_STATUSES_IGNORE); + } else { + MPI_Status stats_band[2]; + MPI_Waitall(2, reqs_band, stats_band); sendbuff_band = (rep_band%2==1) ? psi_storage1_band : psi_storage2_band; recvbuff_band = (rep_band%2==1) ? psi_storage2_band : psi_storage1_band; if (rep_band != reps_band) { diff --git a/src/xc/hubbard/hubbardPressure.c b/src/xc/hubbard/hubbardPressure.c index cfc417e6..dbac2b94 100644 --- a/src/xc/hubbard/hubbardPressure.c +++ b/src/xc/hubbard/hubbardPressure.c @@ -53,14 +53,17 @@ void Calculate_hubbard_pressure_linear(SPARC_OBJ *pSPARC) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, ncol, DMnd, DMndsp; - int dim, dim2, count, size_k, spinor, Nspinor; + int ncol, DMnd, DMndsp; + int dim, count, size_k, spinor, Nspinor; + //int i, dim2; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned DMnd = pSPARC->Nd_d_dmcomm; Nspinor = pSPARC->Nspinor_spincomm; DMndsp = DMnd * Nspinor; size_k = DMndsp * ncol; - + (void)size_k; + double *alpha, *beta; double energy_hub = 0.0, pressure_hub = 0.0; @@ -403,8 +406,10 @@ void Calculate_hubbard_pressure_kpt(SPARC_OBJ *pSPARC) { int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); - int i, ncol, DMnd, DMndsp; - int dim, dim2, count, kpt, Nk, size_k, spinor, Nspinor; + int ncol, DMnd, DMndsp; + int dim, count, kpt, Nk, size_k, spinor, Nspinor; + //int i, dim2; + ncol = pSPARC->Nband_bandcomm; // number of bands assigned DMnd = pSPARC->Nd_d_dmcomm; Nk = pSPARC->Nkpts_kptcomm; diff --git a/src/xc/hubbard/locOrbRoutines.c b/src/xc/hubbard/locOrbRoutines.c index ed15d9e9..5649b123 100644 --- a/src/xc/hubbard/locOrbRoutines.c +++ b/src/xc/hubbard/locOrbRoutines.c @@ -60,7 +60,8 @@ void GetInfluencingAtoms_loc(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ **Atom_In MPI_Comm_rank(comm, &rank_comm); double DMxs, DMxe, DMys, DMye, DMzs, DMze; - double Lx, Ly, Lz, rc, x0, y0, z0, x0_i, y0_i, z0_i, x2, y2, z2, r2, rc2, rcbox_x, rcbox_y, rcbox_z, x, y, z; + double Lx, Ly, Lz, x0, y0, z0, x0_i, y0_i, z0_i, r2, rc2, rcbox_x, rcbox_y, rcbox_z, x, y, z; + //double rc, x2, y2, z2; int count_overlap_loc, count_overlap_loc_sphere, ityp, i, j, k, count, i_DM, j_DM, k_DM, iat, atmcount, atmcount2, DMnx, DMny; int pp, qq, rr, ppmin, ppmax, qqmin, qqmax, rrmin, rrmax; @@ -409,8 +410,8 @@ void CalculateLocalProjectors(SPARC_OBJ *pSPARC, LOC_PROJ_OBJ **locProj, DMny = DMVertices[3] - DMVertices[2] + 1; (*locProj) = (LOC_PROJ_OBJ *)malloc(sizeof(LOC_PROJ_OBJ) * pSPARC->Ntypes); - double y0, z0, xi, yi, zi, ty, tz; - double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; + //double y0, z0, xi, yi, zi, ty, tz; + //double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; // Has no cyclix part for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) @@ -572,8 +573,8 @@ void CalculateLocalProjectors_kpt(SPARC_OBJ *pSPARC, LOC_PROJ_OBJ **locProj, DMny = DMVertices[3] - DMVertices[2] + 1; (*locProj) = (LOC_PROJ_OBJ *)malloc(sizeof(LOC_PROJ_OBJ) * pSPARC->Ntypes); - double y0, z0, xi, yi, zi, ty, tz; - double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; + //double y0, z0, xi, yi, zi, ty, tz; + //double xin = pSPARC->xin + DMVertices[0] * pSPARC->delta_x; // Has no cyclix part for (ityp = 0; ityp < pSPARC->Ntypes; ityp++) @@ -763,9 +764,11 @@ void Vhub_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_LOC_INFLUENCE_OBJ *At LOC_PROJ_OBJ *locProj, int ncol, double *x, int ldi, double *Hx, int ldo, int spin, MPI_Comm comm) { - int i, n, np, count, atm_idx; + int i, n, atm_idx; + //int np, count; /* compute hubbard operator times vector(s) */ - int ityp, iat, l, m, ldispl, lmax, ndc, atom_index, nproj; + int ityp, iat, ndc, atom_index; + //int l, m, ldispl, lmax, nproj; double *alpha, *pre_fac_alpha, *x_rc, *Vhub; int n_atom = pSPARC->n_atom; @@ -912,9 +915,11 @@ void Vhub_vec_mult(const SPARC_OBJ *pSPARC, int DMnd, ATOM_LOC_INFLUENCE_OBJ *At void Vhub_vec_mult_kpt(const SPARC_OBJ *pSPARC, int DMnd, ATOM_LOC_INFLUENCE_OBJ *Atom_Influence_loc, LOC_PROJ_OBJ *locProj, int ncol, double _Complex *x, int ldi, double _Complex *Hx, int ldo, int spin, int kpt, MPI_Comm comm) { - int i, n, np, count, atm_idx; + int i, n, atm_idx; + //int np, count; /* compute hubbard operator times vector(s) */ - int ityp, iat, l, m, ldispl, lmax, ndc, atom_index, nproj; + int ityp, iat, ndc, atom_index; + //int l, m, ldispl, lmax, nproj; double x0_i, y0_i, z0_i; double _Complex *alpha, *pre_fac, *pre_fac_alpha, *x_rc, *Vhub; diff --git a/src/xc/hubbard/occupationMatrix.c b/src/xc/hubbard/occupationMatrix.c index 45fb0a97..722942b2 100644 --- a/src/xc/hubbard/occupationMatrix.c +++ b/src/xc/hubbard/occupationMatrix.c @@ -295,7 +295,8 @@ void occMatExtrapolation(SPARC_OBJ *pSPARC) { */ void CalculateOccMatAtomIndex(SPARC_OBJ *pSPARC) { - int ityp, iat, l, lmax, atom_index, atom_index2, angnum, id; + int ityp, iat, l, lmax, atom_index, atom_index2, id; + //int angnum; pSPARC->rho_mn_displ = (int *)malloc(sizeof(int) * (pSPARC->n_atom + 1)); memset(pSPARC->rho_mn_displ, -1, sizeof(int) * (pSPARC->n_atom + 1)); @@ -357,19 +358,20 @@ void Calculate_occMat(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influence_ if (pSPARC->spincomm_index < 0 || pSPARC->kptcomm_index < 0 || pSPARC->bandcomm_index < 0 || pSPARC->dmcomm == MPI_COMM_NULL) return; - int i, n, k, Ns, count, nstart, nend, spinor, DMnd; + int i, n, Ns, count, nstart, nend, spinor, DMnd; + //int k; double **g_n; DMnd = pSPARC->Nd_d_dmcomm; nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; Ns = pSPARC->Nstates; - int Nspinor = pSPARC->Nspinor; + //int Nspinor = pSPARC->Nspinor; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); int ncol = nend - nstart + 1; - int Nkpts = pSPARC->Nkpts_kptcomm; + //int Nkpts = pSPARC->Nkpts_kptcomm; // Extract local g_n as array g_n = (double **)calloc((pSPARC->Nspinor_spincomm), sizeof(double*)); @@ -381,7 +383,7 @@ void Calculate_occMat(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influence_ count = 0; for (n = nstart; n <= nend; n++) { for (spinor = 0; spinor < pSPARC->Nspinor_spincomm; spinor ++) { - int spinor_g = spinor + pSPARC->spinor_start_indx; + //int spinor_g = spinor + pSPARC->spinor_start_indx; double *occ = pSPARC->occ; if (pSPARC->spin_typ == 1) occ += spinor*Ns; g_n[spinor][count] = occ[n]; @@ -425,7 +427,7 @@ void Calculate_occMat(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influence_ // calculate local rho_mn int n_atom = pSPARC->n_atom; - int atm_idx; + int atm_idx = 0; for (int JJ = n_atom; JJ >= 0; JJ--) { if (pSPARC->IP_displ_U[JJ] >= 0) { atm_idx = JJ; // last entry of IP_displ_U array corresponding to the last atom with U correction @@ -652,7 +654,7 @@ void Calculate_occMat_kpt(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influe nstart = pSPARC->band_start_indx; nend = pSPARC->band_end_indx; Ns = pSPARC->Nstates; - int Nspinor = pSPARC->Nspinor; + //int Nspinor = pSPARC->Nspinor; int rank; MPI_Comm_rank(MPI_COMM_WORLD, &rank); @@ -720,7 +722,7 @@ void Calculate_occMat_kpt(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influe // calculate local rho_mn int n_atom = pSPARC->n_atom; - int atm_idx; + int atm_idx = 0; for (int JJ = n_atom; JJ >= 0; JJ--) { if (pSPARC->IP_displ_U[JJ] >= 0) { atm_idx = JJ; // last entry of IP_displ_U array corresponding to the last atom with U correction @@ -830,7 +832,7 @@ void Calculate_occMat_kpt(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influe } } - int angnum; + //int angnum; int atmcount = 0; for (int ityp = 0; ityp < pSPARC->Ntypes; ityp++) { if (!pSPARC->atom_solve_flag[ityp]) { @@ -844,7 +846,7 @@ void Calculate_occMat_kpt(SPARC_OBJ *pSPARC, ATOM_LOC_INFLUENCE_OBJ *Atom_Influe } // angnum = pSPARC->AtmU[ityp].angnum; - angnum = locProj[ityp].nproj; + //angnum = locProj[ityp].nproj; for (int iat = 0; iat < pSPARC->nAtomv[ityp]; iat++) { @@ -1199,6 +1201,10 @@ void print_Occ_mat(SPARC_OBJ *pSPARC) { int info = LAPACKE_dgeev(LAPACK_COL_MAJOR, 'N', 'V', angnum, rho_mn, angnum, eval, eval_imag, evec_left, angnum, evec, angnum); + if (info != 0) { + fprintf(stderr, "Error: LAPACKE_dgeev failed with info = %d\n", info); + } + printf("Eigenvalues:\n"); for (int JJ = 0; JJ < angnum; JJ++) { printf("% 6.6f ",eval[JJ]); diff --git a/src/xc/vdW/vdWDF/vdWDFparallelization.c b/src/xc/vdW/vdWDF/vdWDFparallelization.c index 77321ebd..00fd76ba 100644 --- a/src/xc/vdW/vdWDF/vdWDFparallelization.c +++ b/src/xc/vdW/vdWDF/vdWDFparallelization.c @@ -98,6 +98,7 @@ void vdWDF_Setup_Comms(SPARC_OBJ *pSPARC, int *gridsizes, int *phiDims) { pSPARC->zAxisVertices[2] = 0; pSPARC->zAxisVertices[3] = gridsizes[1] - 1; int lengthKint, startKint; + (void)startKint; allLengthK = (int *)malloc(sizeof(int) * FFTsize); #if defined(USE_MKL) // use MKL CDFT // initializa parallel FFT @@ -119,6 +120,7 @@ void vdWDF_Setup_Comms(SPARC_OBJ *pSPARC, int *gridsizes, int *phiDims) { const ptrdiff_t N0 = gridsizes[2], N1 = gridsizes[1], N2 = gridsizes[0]; // N0: z; N1:Y; N2:x /* get local data size and allocate */ localArrayLength = fftw_mpi_local_size_3d(N0, N1, N2, pSPARC->zAxisComm, &lengthK, &startK); + (void)localArrayLength; lengthKint = lengthK; startKint = startK; pSPARC->zAxisVertices[4] = startKint; @@ -757,11 +759,17 @@ void D2D_AnyDMVert(D2D_OBJ *d2d_sender, D2D_OBJ *d2d_recvr, int *gridsizes, int #endif if (send_comm != MPI_COMM_NULL) { +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wstringop-overflow" MPI_Waitall(nsend_tot, send_request, MPI_STATUS_IGNORE); +#pragma GCC diagnostic pop } if (recv_comm != MPI_COMM_NULL) { +#pragma GCC diagnostic push +#pragma GCC diagnostic ignored "-Wstringop-overflow" MPI_Waitall(nrecv_tot, recv_request, MPI_STATUS_IGNORE); +#pragma GCC diagnostic pop int all_send_vertices_start = 0; for (n = 0; n < nrecv_tot; n++) { DMnd = 1; diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.inpt similarity index 72% rename from tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt rename to tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.inpt index 2820e3c2..8d8ebd76 100644 --- a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.inpt +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.inpt @@ -1,14 +1,15 @@ -# nprocs: 48 -LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +# nprocs: 24 +LATVEC_SCALE: 15 15 15 LATVEC: 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -MESH_SPACING: 0.15 +MESH_SPACING: 0.2 BC: P P P KPOINT_GRID: 1 1 1 +# SPIN_TYP: 1 EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 +TOL_SCF: 5e-7 # TOL_POISSON: 1e-7 # TOL_PSEUDOCHARGE: 1e-5 MIXING_PARAMETER: 1.0 @@ -18,21 +19,21 @@ PRECOND_KERKER_THRESH: 0 # MD MD_FLAG: 1 # 1 = MD, 0 = no MD (default) -ION_TEMP: 2400 # kelvin +ION_TEMP: 1120 # kelvin # ION_TEMP_END: 1120 -MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +MD_METHOD: NPH # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) #QMASS: 1600 # mass for NH thermostat -MD_TIMESTEP: 1 # fs +MD_TIMESTEP: 0.6 # fs MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first #TWTIME: 1400 RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0.1 GPa -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 1000 -NPT_SCALE_VECS: 3 +EXTERNAL_PRESSURE: 0 GPa +#NPT_NP_QMASS: 500.0 +NPH_BMASS: 0.1 +NPH_SCALE_CONSTRAINTS: 123 -NSTATES: 72 +NSTATES: 76 # outputs # CALC_PRES: 1 diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.ion b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.ion new file mode 100644 index 00000000..79360080 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.ion @@ -0,0 +1,53 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 16 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD: # coordinates follows +0.4 0 0 +3.75 0 3.75 +7.5 0 0.3 +11.25 0 3.75 +0 7.5 0 +3.75 7.5 3.75 +7.5 7.5 0 +11.25 7.5 3.75 +0.4 0 7.5 +3.75 0 11.25 +7.5 0 7.8 +11.25 0 11.25 +0 7.5 7.5 +3.75 7.5 11.25 +7.5 7.5 7.5 +11.25 7.5 11.25 + + +ATOM_TYPE: Si # atom type followed with valence charge +N_TYPE_ATOM: 16 # number of atoms of this type +PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 28.085 +COORD: # coordinates follows +0 3.75 3.75 +3.75 3.75 0 +7.5 3.75 3.75 +11.25 3.75 0 +0.3 11.25 3.75 +3.75 11.25 0.5 +7.5 11.25 3.75 +11.25 11.25 0 +0 3.75 11.25 +3.75 3.75 7.5 +7.5 3.75 11.25 +11.25 3.75 7.5 +0.3 11.25 11.25 +3.75 11.25 8 +7.5 11.25 11.25 +11.25 11.25 7.5 diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refaimd b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refaimd new file mode 100644 index 00000000..9980665f --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refaimd @@ -0,0 +1,1517 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPH ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPH_HAMIL: Hamiltonian of the NPH system, formula (10) in (E. Hernandez, 2001) with M_s (thermostat Mass) = 0 and S = 1, so no thermostat contribution. Unit = Ha +:Desc_NPH_Enthalpy: Enthalpy of the NPH system (or generalized enthalpy in case of anisotropic stress). This quantity is same as NPH Hamiltonian (NPH_HAMIL) plus the initial NPH hamiltonian. Unit = Ha +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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3.1565398795E-04 -3.5712312784E-05 + -4.7718346787E-04 -3.3538147232E-04 2.1313266001E-04 + 1.4442219805E-05 1.3705242299E-04 2.5259391871E-04 + 6.4508689128E-05 -2.7238447953E-04 3.4973895698E-05 + -1.8513109887E-04 3.2505724393E-05 -3.0602400816E-04 + 3.1362935507E-05 6.5442324754E-05 -2.3711285460E-04 + 1.2715001722E-04 -2.6236121690E-04 3.1566747800E-04 + 3.8243299730E-04 4.1583551652E-05 2.7347817825E-04 + 4.8222010692E-04 2.4009088889E-04 -4.3649486157E-05 + -4.3705662135E-04 4.0372404639E-04 -1.9685374104E-04 + 3.3106491934E-06 -5.7124993955E-04 -2.5250337711E-05 + 1.7232080024E-04 1.0703226673E-04 1.2064711442E-04 + -1.9249547904E-04 4.2013687089E-05 9.1117108381E-05 + 2.4306663111E-04 -2.9620547585E-04 -6.6823564055E-04 + -3.0455092336E-04 2.3014679090E-05 -2.1326634638E-04 + 1.7384588170E-04 -1.4375131502E-04 1.0173550636E-04 + -3.1547920407E-04 5.7811690624E-05 7.9659609449E-05 + 2.5790575314E-04 2.3147787850E-04 -1.0995546813E-04 + -7.8762147938E-04 7.5959275942E-06 1.5798246710E-04 + 2.1154157791E-04 -1.5879675917E-04 -4.5171889205E-04 + -9.6775238479E-05 -1.9807649623E-04 4.6573608718E-04 + 4.2356693440E-04 -8.1660262361E-05 -3.7593504791E-06 + -2.2265020944E-04 1.5681601084E-04 2.5532954715E-04 + 6.6059802795E-05 3.4573639737E-05 -1.1010150880E-04 + -3.6461170951E-04 -3.6235319232E-04 -4.7682467894E-04 + 3.6150646853E-04 3.1130243901E-04 1.8789811995E-04 + 1.0998260458E-04 1.7621872413E-05 2.9317602120E-04 +:F: + -8.9037385718E-04 -5.5398132751E-03 -1.4254719379E-03 + 1.0805151436E-02 -7.0609490636E-05 -6.2134077068E-03 + -1.8822322531E-02 5.7436966793E-03 -6.6489299973E-03 + 9.8755077589E-03 -1.3092006712E-03 9.8735413376E-03 + -1.8638950099E-03 -6.2311217333E-03 -4.0020153365E-04 + -3.5533589946E-03 1.3569057620E-03 1.0809192225E-04 + 1.0532612830E-02 4.6540269323E-03 -9.0691010467E-04 + 9.8605415878E-04 1.5842606606E-03 1.2878444395E-04 + -2.3803223169E-02 -7.9183833529E-04 -9.6282091882E-03 + 1.4969845736E-02 -4.6184007611E-03 1.8572138037E-02 + 1.4288506252E-03 1.1465740079E-03 3.4048484708E-03 + 8.1626665744E-03 -4.5676556718E-05 -2.9289933257E-03 + -5.3603383717E-03 2.0831140153E-03 3.0242730882E-04 + -5.4159067988E-03 -5.1896042256E-03 3.1996721191E-03 + 1.1099750201E-02 -6.6969922949E-03 -2.2974842104E-03 + -5.0849725472E-04 1.1041908407E-04 2.7027904738E-03 + 1.0960399875E-02 -1.3795090589E-03 -3.3583102776E-03 + -6.4820499812E-03 1.1205026145E-03 1.0628669336E-02 + 1.1184601319E-03 -4.6981358771E-03 -1.3206390347E-02 + -1.8269656396E-02 1.1418855103E-02 1.7433842682E-03 + 1.9916010657E-02 -3.3809965447E-03 2.2979464791E-03 + 7.2192237046E-04 6.7570816901E-04 1.5499592078E-02 + 1.5685730331E-03 -2.0518888840E-03 -1.5010850272E-02 + -1.6837472676E-02 7.4702679729E-04 4.9600930442E-03 + 1.1125841796E-03 3.9197475701E-03 -1.1797567526E-02 + -1.0385838300E-02 -3.4333966197E-04 6.0501054312E-03 + 1.4004274323E-02 9.6548508481E-04 -3.7312427812E-03 + -2.4170371144E-03 -3.7634909500E-03 1.1526302921E-02 + 9.5265914215E-03 5.9476302642E-03 -1.2491501202E-02 + -2.5849630366E-02 5.3780636694E-03 -2.5222778030E-03 + 1.5932081570E-02 9.3732051977E-04 -8.0375209929E-03 + -2.2617360603E-03 -1.6787186126E-03 9.6068815356E-03 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 3.6448058352E+03 +:LATVEC_SCALE: + 1.5389510250E+01 1.5389510250E+01 1.5389510250E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 1.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 6.1232339957E-17 1.0000000000E+00 +:STRIO: + 1.0900349920E+00 2.1072347314E-02 -3.1463748480E-02 + 2.1072347314E-02 7.3058531476E-01 1.7025141181E-01 + -3.1463748480E-02 1.7025141181E-01 9.1105699589E-01 +:STRESS: + -1.4088154172E+00 -3.9160016002E-01 1.4348265773E+00 + -3.9160016002E-01 1.8622477917E+00 3.7979932871E-02 + 1.4348265773E+00 3.7979932871E-02 -1.3327288784E-01 +:CONSTRESS: + 3.4007722609E+00 8.0870272916E-01 -2.9018667991E+00 + 8.0870272916E-01 -3.9519901503E+00 2.6614696341E-01 + -2.9018667991E+00 2.6614696341E-01 5.5121788937E-01 +:TOTSTRESS: + -9.0192185167E-01 -3.9603022182E-01 1.4355764734E+00 + -3.9603022182E-01 2.8203276734E+00 -1.3387548446E-01 + 1.4355764734E+00 -1.3387548446E-01 4.9311199436E-01 +:PRESIO: 9.1055910088E-01 +:PRES: -1.0671982885E-01 +:CONPRES: 9.1608013984E-14 +:TOTPRES: 8.0383927202E-01 +:PRESIG: 9.3993197510E-01 +:MIND: +Al - Al: 4.6632410364E+00 +Si - Si: 4.7502806380E+00 +Al - Si: 4.7771282865E+00 diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refout b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refout new file mode 100644 index 00000000..519f5388 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.refout @@ -0,0 +1,597 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Apr 6 12:34:13 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 15 15 15 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 75 75 75 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 1120 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 76 +CHEB_DEGREE: 35 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPH +MD_TIMESTEP: 0.6 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 1120 +NPH_SCALE_VECS: 1 2 3 +NPH_SCALE_CONSTRAINTS: 123 +NPH_ANGLES: 0 +NPH_BMASS: 0.1 +TARGET_STRESS: 0 0 0 0 0 0 GPa +RESTART_FLAG: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 5.00E-07 +POISSON_SOLVER: AAR +TOL_POISSON: 5.00E-09 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 5.00E-10 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 4.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al16Si16_NPH_restart +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +15.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 15.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 15.000000000000000 +Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 7 +NP_DOMAIN_PARAL: 5 1 1 +NP_DOMAIN_PHI_PARAL: 3 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 36 +Mesh spacing : 0.2 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al16Si16_NPH_restart.out_01 +MD output printed to : Al16Si16_NPH_restart.aimd_01 +Total number of atom types : 2 +Total number of atoms : 32 +Total number of electrons : 112 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.20 7.20 7.20 (x, y, z dir) +Number of atoms of type 1 : 16 +Atom type 2 (valence electrons) : Si 4 +Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 +Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) +Number of atoms of type 2 : 16 +Estimated total memory usage : 1.81 GB +Estimated memory per processor : 51.36 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.208200323 15.208200323 15.208200323 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.202776 (Bohr) +=================================================================== + Self Consistent Field (SCF#20) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2260277497E+00 1.274E-01 5.573 +2 -3.2401511948E+00 4.206E-02 1.529 +3 -3.2437111711E+00 2.258E-02 1.553 +4 -3.2449770424E+00 1.593E-02 1.497 +5 -3.2454939945E+00 9.649E-03 1.519 +6 -3.2457000992E+00 5.289E-03 1.486 +7 -3.2457786768E+00 2.514E-03 1.476 +8 -3.2458099466E+00 1.195E-03 1.510 +9 -3.2458221867E+00 5.555E-04 1.488 +10 -3.2458269432E+00 3.702E-04 1.485 +11 -3.2458287429E+00 1.959E-04 1.484 +12 -3.2458294103E+00 1.075E-04 1.452 +13 -3.2458296613E+00 1.486E-04 1.436 +14 -3.2458297486E+00 3.737E-05 1.440 +15 -3.2458297804E+00 2.006E-05 1.436 +16 -3.2458297924E+00 3.784E-05 1.466 +17 -3.2458297961E+00 9.030E-06 1.429 +18 -3.2458297978E+00 1.136E-05 1.439 +19 -3.2458297984E+00 9.560E-07 1.400 +20 -3.2458297987E+00 1.595E-06 1.380 +21 -3.2458297988E+00 1.999E-06 1.418 +22 -3.2458297987E+00 3.200E-06 1.422 +23 -3.2458297988E+00 2.142E-06 1.395 +24 -3.2458297987E+00 2.245E-06 1.416 +25 -3.2458297988E+00 2.193E-06 1.416 +26 -3.2458297988E+00 1.867E-06 1.425 +27 -3.2458297988E+00 6.088E-07 1.371 +28 -3.2458297987E+00 4.621E-07 1.388 +Total number of SCF: 28 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2458297987E+00 (Ha/atom) +Total free energy : -1.0386655356E+02 (Ha) +Band structure energy : 5.1432791192E+00 (Ha) +Exchange correlation energy : -4.1882229457E+01 (Ha) +Self and correction energy : -1.6501201600E+02 (Ha) +-Entropy*kb*T : -2.9743534434E-02 (Ha) +Fermi level : 2.0512260234E-01 (Ha) +RMS force : 1.2181785195E-02 (Ha/Bohr) +Maximum force : 2.3689047837E-02 (Ha/Bohr) +Time for force calculation : 0.129 (sec) +Pressure : 1.6338289664E+00 (GPa) +Maximum stress : 3.4876435924E+00 (GPa) +Time for stress calculation : 0.251 (sec) +MD step time : 45.450 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2268419085932 15.2268419085932 15.2268419085932 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.203025 (Bohr) +=================================================================== + Self Consistent Field (SCF#21) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459397458E+00 1.442E-02 1.503 +2 -3.2458774557E+00 5.865E-03 1.547 +3 -3.2458727263E+00 2.452E-03 1.474 +4 -3.2458715472E+00 8.125E-04 1.455 +5 -3.2458714149E+00 1.114E-04 1.481 +6 -3.2458714130E+00 2.314E-05 1.496 +7 -3.2458714117E+00 1.111E-05 1.411 +8 -3.2458714131E+00 3.705E-06 1.446 +9 -3.2458714123E+00 1.311E-06 1.382 +10 -3.2458714125E+00 3.409E-07 1.407 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2458714125E+00 (Ha/atom) +Total free energy : -1.0386788520E+02 (Ha) +Band structure energy : 5.0387581472E+00 (Ha) +Exchange correlation energy : -4.1855530588E+01 (Ha) +Self and correction energy : -1.6501201141E+02 (Ha) +-Entropy*kb*T : -2.9067158173E-02 (Ha) +Fermi level : 2.0404101471E-01 (Ha) +RMS force : 1.2332003940E-02 (Ha/Bohr) +Maximum force : 2.4053129017E-02 (Ha/Bohr) +Time for force calculation : 0.128 (sec) +Pressure : 1.4402698551E+00 (GPa) +Maximum stress : 3.2416072913E+00 (GPa) +Time for stress calculation : 0.248 (sec) +MD step time : 15.179 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2459709976216 15.2459709976216 15.2459709976216 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.20328 (Bohr) +=================================================================== + Self Consistent Field (SCF#22) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459801635E+00 1.443E-02 1.574 +2 -3.2459171952E+00 5.728E-03 1.542 +3 -3.2459127910E+00 2.378E-03 1.542 +4 -3.2459117002E+00 8.127E-04 1.507 +5 -3.2459115678E+00 1.087E-04 1.516 +6 -3.2459115660E+00 2.266E-05 1.492 +7 -3.2459115647E+00 1.032E-05 1.464 +8 -3.2459115661E+00 3.630E-06 1.471 +9 -3.2459115653E+00 1.338E-06 1.412 +10 -3.2459115655E+00 3.566E-07 1.454 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459115655E+00 (Ha/atom) +Total free energy : -1.0386917010E+02 (Ha) +Band structure energy : 4.9315308511E+00 (Ha) +Exchange correlation energy : -4.1828351453E+01 (Ha) +Self and correction energy : -1.6501200725E+02 (Ha) +-Entropy*kb*T : -2.8417811469E-02 (Ha) +Fermi level : 2.0293316186E-01 (Ha) +RMS force : 1.2470807862E-02 (Ha/Bohr) +Maximum force : 2.4474056256E-02 (Ha/Bohr) +Time for force calculation : 0.129 (sec) +Pressure : 1.2436763191E+00 (GPa) +Maximum stress : 2.9968762220E+00 (GPa) +Time for stress calculation : 0.246 (sec) +MD step time : 15.555 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2655392801998 15.2655392801998 15.2655392801998 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.203541 (Bohr) +=================================================================== + Self Consistent Field (SCF#23) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459459673E+00 1.834E-03 1.484 +2 -3.2459498487E+00 2.629E-04 1.439 +3 -3.2459499195E+00 1.157E-04 1.465 +4 -3.2459499262E+00 4.692E-05 1.454 +5 -3.2459499269E+00 2.838E-05 1.478 +6 -3.2459499273E+00 8.844E-06 1.477 +7 -3.2459499277E+00 3.763E-06 1.448 +8 -3.2459499278E+00 1.125E-06 1.429 +9 -3.2459499275E+00 4.138E-07 1.426 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459499275E+00 (Ha/atom) +Total free energy : -1.0387039768E+02 (Ha) +Band structure energy : 4.8218725044E+00 (Ha) +Exchange correlation energy : -4.1800785672E+01 (Ha) +Self and correction energy : -1.6501200361E+02 (Ha) +-Entropy*kb*T : -2.7798087876E-02 (Ha) +Fermi level : 2.0180109616E-01 (Ha) +RMS force : 1.2598038647E-02 (Ha/Bohr) +Maximum force : 2.4863216727E-02 (Ha/Bohr) +Time for force calculation : 0.129 (sec) +Pressure : 1.0454080868E+00 (GPa) +Maximum stress : 2.7546669434E+00 (GPa) +Time for stress calculation : 0.246 (sec) +MD step time : 13.682 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2854984698912 15.2854984698912 15.2854984698912 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.203807 (Bohr) +=================================================================== + Self Consistent Field (SCF#24) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459821647E+00 1.845E-03 1.514 +2 -3.2459861121E+00 2.747E-04 1.443 +3 -3.2459861845E+00 1.294E-04 1.491 +4 -3.2459861894E+00 5.850E-05 1.462 +5 -3.2459861904E+00 3.090E-05 1.480 +6 -3.2459861910E+00 6.515E-06 1.450 +7 -3.2459861912E+00 4.005E-06 1.471 +8 -3.2459861912E+00 1.334E-06 1.468 +9 -3.2459861908E+00 4.247E-07 1.423 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459861908E+00 (Ha/atom) +Total free energy : -1.0387155811E+02 (Ha) +Band structure energy : 4.7100602035E+00 (Ha) +Exchange correlation energy : -4.1772926676E+01 (Ha) +Self and correction energy : -1.6501200004E+02 (Ha) +-Entropy*kb*T : -2.7210822288E-02 (Ha) +Fermi level : 2.0064685576E-01 (Ha) +RMS force : 1.2713493481E-02 (Ha/Bohr) +Maximum force : 2.5220603921E-02 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : 8.4684140675E-01 (GPa) +Maximum stress : 2.5161520545E+00 (GPa) +Time for stress calculation : 0.238 (sec) +MD step time : 13.763 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3058006402421 15.3058006402421 15.3058006402421 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.204077 (Bohr) +=================================================================== + Self Consistent Field (SCF#25) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2540982700E+00 9.888E-01 1.546 +2 -3.2462475192E+00 6.691E-02 1.539 +3 -3.2462080905E+00 3.182E-02 1.490 +4 -3.2460606123E+00 1.415E-02 1.544 +5 -3.2460209745E+00 2.745E-03 1.506 +6 -3.2460200587E+00 9.195E-04 1.515 +7 -3.2460200161E+00 2.759E-04 1.502 +8 -3.2460200354E+00 9.765E-05 1.505 +9 -3.2460200430E+00 3.094E-05 1.492 +10 -3.2460200465E+00 1.326E-05 1.449 +11 -3.2460200473E+00 6.692E-06 1.444 +12 -3.2460200475E+00 2.482E-06 1.480 +13 -3.2460200479E+00 5.742E-07 1.458 +14 -3.2460200479E+00 1.425E-06 1.468 +15 -3.2460200480E+00 7.718E-07 1.453 +16 -3.2460200479E+00 6.229E-07 1.409 +17 -3.2460200479E+00 4.345E-07 1.420 +Total number of SCF: 17 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460200479E+00 (Ha/atom) +Total free energy : -1.0387264153E+02 (Ha) +Band structure energy : 4.5963678589E+00 (Ha) +Exchange correlation energy : -4.1744866429E+01 (Ha) +Self and correction energy : -1.6501199615E+02 (Ha) +-Entropy*kb*T : -2.6659003136E-02 (Ha) +Fermi level : 1.9947246756E-01 (Ha) +RMS force : 1.2817442532E-02 (Ha/Bohr) +Maximum force : 2.5546080375E-02 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : 6.4930601415E-01 (GPa) +Maximum stress : 2.2823437764E+00 (GPa) +Time for stress calculation : 0.237 (sec) +MD step time : 25.833 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3263985427318 15.3263985427318 15.3263985427318 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.204352 (Bohr) +=================================================================== + Self Consistent Field (SCF#26) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2460490285E+00 1.175E-03 1.470 +2 -3.2460512435E+00 2.761E-04 1.465 +3 -3.2460513126E+00 1.089E-04 1.431 +4 -3.2460513197E+00 4.329E-05 1.466 +5 -3.2460513210E+00 1.628E-05 1.451 +6 -3.2460513215E+00 9.302E-06 1.466 +7 -3.2460513219E+00 4.234E-06 1.426 +8 -3.2460513220E+00 1.048E-06 1.432 +9 -3.2460513218E+00 3.228E-07 1.436 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460513218E+00 (Ha/atom) +Total free energy : -1.0387364230E+02 (Ha) +Band structure energy : 4.4810592419E+00 (Ha) +Exchange correlation energy : -4.1716694082E+01 (Ha) +Self and correction energy : -1.6501199188E+02 (Ha) +-Entropy*kb*T : -2.6145794979E-02 (Ha) +Fermi level : 1.9827989262E-01 (Ha) +RMS force : 1.2910454366E-02 (Ha/Bohr) +Maximum force : 2.5839064083E-02 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : 4.5402679811E-01 (GPa) +Maximum stress : 2.0540353446E+00 (GPa) +Time for stress calculation : 0.237 (sec) +MD step time : 13.601 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3472458930614 15.3472458930614 15.3472458930614 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.20463 (Bohr) +=================================================================== + Self Consistent Field (SCF#27) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2460776811E+00 1.154E-03 1.481 +2 -3.2460799131E+00 2.738E-04 1.431 +3 -3.2460799830E+00 1.096E-04 1.451 +4 -3.2460799902E+00 4.430E-05 1.449 +5 -3.2460799914E+00 2.004E-05 1.482 +6 -3.2460799919E+00 9.901E-06 1.439 +7 -3.2460799922E+00 4.172E-06 1.429 +8 -3.2460799924E+00 8.971E-07 1.439 +9 -3.2460799924E+00 3.863E-07 1.388 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460799924E+00 (Ha/atom) +Total free energy : -1.0387455976E+02 (Ha) +Band structure energy : 4.3643928142E+00 (Ha) +Exchange correlation energy : -4.1688497344E+01 (Ha) +Self and correction energy : -1.6501198723E+02 (Ha) +-Entropy*kb*T : -2.5674468175E-02 (Ha) +Fermi level : 1.9707104751E-01 (Ha) +RMS force : 1.2992915727E-02 (Ha/Bohr) +Maximum force : 2.6099939945E-02 (Ha/Bohr) +Time for force calculation : 0.125 (sec) +Pressure : 2.6222714687E-01 (GPa) +Maximum stress : 1.8320131096E+00 (GPa) +Time for stress calculation : 0.237 (sec) +MD step time : 13.570 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3682976492234 15.3682976492234 15.3682976492234 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.204911 (Bohr) +=================================================================== + Self Consistent Field (SCF#28) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461017395E+00 1.912E-03 1.485 +2 -3.2461060197E+00 2.779E-04 1.468 +3 -3.2461060932E+00 1.228E-04 1.458 +4 -3.2461060994E+00 5.050E-05 1.458 +5 -3.2461061003E+00 2.913E-05 1.455 +6 -3.2461061010E+00 7.840E-06 1.471 +7 -3.2461061011E+00 3.916E-06 1.461 +8 -3.2461061013E+00 1.154E-06 1.449 +9 -3.2461061009E+00 3.860E-07 1.412 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461061009E+00 (Ha/atom) +Total free energy : -1.0387539523E+02 (Ha) +Band structure energy : 4.2466170087E+00 (Ha) +Exchange correlation energy : -4.1660360292E+01 (Ha) +Self and correction energy : -1.6501198254E+02 (Ha) +-Entropy*kb*T : -2.5248330241E-02 (Ha) +Fermi level : 1.9584778911E-01 (Ha) +RMS force : 1.3065548691E-02 (Ha/Bohr) +Maximum force : 2.6328182450E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 7.4986747113E-02 (GPa) +Maximum stress : 1.7820824088E+00 (GPa) +Time for stress calculation : 0.236 (sec) +MD step time : 13.674 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3895102501726 15.3895102501726 15.3895102501726 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.205193 (Bohr) +=================================================================== + Self Consistent Field (SCF#29) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461253042E+00 1.939E-03 1.502 +2 -3.2461296885E+00 2.780E-04 1.462 +3 -3.2461297618E+00 1.202E-04 1.418 +4 -3.2461297682E+00 4.781E-05 1.449 +5 -3.2461297692E+00 2.572E-05 1.453 +6 -3.2461297697E+00 8.674E-06 1.455 +7 -3.2461297702E+00 3.897E-06 1.429 +8 -3.2461297701E+00 1.037E-06 1.460 +9 -3.2461297699E+00 4.055E-07 1.412 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461297699E+00 (Ha/atom) +Total free energy : -1.0387615264E+02 (Ha) +Band structure energy : 4.1279695067E+00 (Ha) +Exchange correlation energy : -4.1632362724E+01 (Ha) +Self and correction energy : -1.6501197816E+02 (Ha) +-Entropy*kb*T : -2.4870471932E-02 (Ha) +Fermi level : 1.9461189609E-01 (Ha) +RMS force : 1.3129125702E-02 (Ha/Bohr) +Maximum force : 2.6523364119E-02 (Ha/Bohr) +Time for force calculation : 0.122 (sec) +Pressure : -1.0671982885E-01 (GPa) +Maximum stress : 1.8622477917E+00 (GPa) +Time for stress calculation : 0.231 (sec) +MD step time : 13.589 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.4108418243 15.4108418243 15.4108418243 +CHEB_DEGREE: 35 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.205478 (Bohr) +=================================================================== + Self Consistent Field (SCF#30) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461466542E+00 1.941E-03 1.504 +2 -3.2461511170E+00 2.826E-04 1.456 +3 -3.2461511910E+00 1.232E-04 1.482 +4 -3.2461511971E+00 4.981E-05 1.436 +5 -3.2461511979E+00 2.797E-05 1.466 +6 -3.2461511987E+00 7.915E-06 1.472 +7 -3.2461511988E+00 3.935E-06 1.459 +8 -3.2461511990E+00 1.114E-06 1.432 +9 -3.2461511987E+00 3.950E-07 1.393 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461511987E+00 (Ha/atom) +Total free energy : -1.0387683836E+02 (Ha) +Band structure energy : 4.0086778428E+00 (Ha) +Exchange correlation energy : -4.1604581073E+01 (Ha) +Self and correction energy : -1.6501197413E+02 (Ha) +-Entropy*kb*T : -2.4543556449E-02 (Ha) +Fermi level : 1.9336509153E-01 (Ha) +RMS force : 1.3184543151E-02 (Ha/Bohr) +Maximum force : 2.6684907902E-02 (Ha/Bohr) +Time for force calculation : 0.118 (sec) +Pressure : -2.8184974143E-01 (GPa) +Maximum stress : 1.9444102070E+00 (GPa) +Time for stress calculation : 0.224 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 197.940 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.restart b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.restart new file mode 100644 index 00000000..ccbb7d73 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Al16Si16_NPH_restart.restart @@ -0,0 +1,128 @@ +:MDSTEP: 20 +:R(Bohr): + 3.7821386612E-01 2.7610243971E-01 1.5877961297E-01 + 3.8306488250E+00 1.5184616989E+01 3.9859888361E+00 + 7.8282405005E+00 1.5074999344E+01 1.7563133011E-01 + 1.1293130908E+01 1.5189362369E+01 3.6481797039E+00 + 1.0436087852E-01 7.7713969978E+00 1.5192768445E+01 + 3.7321556689E+00 7.7628257450E+00 3.7783632147E+00 + 7.3190243007E+00 7.4168571310E+00 1.0285052253E-01 + 1.1415089306E+01 7.6739189176E+00 3.9386631094E+00 + 5.3229358748E-01 1.5066269254E+01 7.6519541746E+00 + 3.6530763425E+00 2.2842110153E-02 1.1191072798E+01 + 7.6121790176E+00 3.4856691517E-02 7.7850637292E+00 + 1.1445840575E+01 1.5068900197E+01 1.1568578988E+01 + 2.0176186061E-01 7.6158114362E+00 7.7412941179E+00 + 4.0760765696E+00 7.7499802251E+00 1.1381611206E+01 + 7.3492936068E+00 7.8332635406E+00 7.5012979993E+00 + 1.1418485849E+01 7.3193908223E+00 1.1383528878E+01 + 5.8239803863E-02 3.8678991419E+00 3.8703576117E+00 + 3.7226279205E+00 3.8211142119E+00 1.5203493003E+01 + 7.7131027467E+00 3.6601887305E+00 3.5222994422E+00 + 1.1317801763E+01 3.7738423895E+00 1.5097012359E+01 + 3.0429600490E-01 1.1342919572E+01 3.8577886293E+00 + 3.6493334170E+00 1.1438569231E+01 4.8043006716E-01 + 7.7087343844E+00 1.1530457410E+01 3.8253060061E+00 + 1.1099755188E+01 1.1393487696E+01 4.2523023204E-02 + 9.5147217373E-02 3.7066161661E+00 1.1222982683E+01 + 3.7963361440E+00 3.7030249293E+00 7.7924678577E+00 + 7.7618427489E+00 3.7504643080E+00 1.1424711522E+01 + 1.1301155961E+01 3.8912676307E+00 7.6991262943E+00 + 2.8982176377E-01 1.1408607979E+01 1.1414432425E+01 + 3.7181667005E+00 1.1215602612E+01 7.8651608433E+00 + 7.7071413220E+00 1.1564720398E+01 1.1550133754E+01 + 1.1489551803E+01 1.1416599349E+01 7.6960714288E+00 +:V(Bohr/atu): + -8.1840295684E-05 5.3557961387E-04 3.1333608552E-04 + 9.8623441709E-05 -3.9100363917E-05 3.5053215788E-04 + 4.1022447578E-04 -2.5475191415E-04 -2.8211133261E-04 + -1.9759200566E-04 -3.8052793102E-05 -2.7728583575E-04 + 2.0731623812E-04 3.0909724632E-04 -3.2705944612E-05 + -1.4858209482E-04 3.1421157397E-04 -4.0801148635E-05 + -5.3306375174E-04 -3.6087280890E-04 2.1510299849E-04 + 1.3363111298E-05 1.3428992892E-04 2.6110305485E-04 + 1.7201825354E-04 -2.7633876987E-04 7.5658225996E-05 + -2.5242864574E-04 4.7435305692E-05 -3.8605263831E-04 + 2.4589141501E-05 6.5441903308E-05 -2.5066329299E-04 + 9.6958788229E-05 -2.6827972192E-04 3.2794059764E-04 + 4.0372999156E-04 3.0838116161E-05 2.7513101855E-04 + 5.1833675821E-04 2.6899509800E-04 -5.2592766889E-05 + -4.8716739345E-04 4.3745406914E-04 -1.9496767625E-04 + 1.0922055901E-05 -5.7542911595E-04 -3.7638336700E-05 + 1.3219007924E-04 1.1838047740E-04 1.3345063824E-04 + -1.7069219112E-04 3.9571065816E-05 4.1367746925E-05 + 2.3830015544E-04 -2.8414687194E-04 -6.1367814997E-04 + -2.3051411764E-04 -2.5867934991E-05 -2.2242907240E-04 + 8.1381846364E-05 -1.3200255304E-04 9.5658158189E-05 + -3.1928891154E-04 5.8179388201E-05 1.0057888078E-05 + 2.4527861776E-04 2.4225219441E-04 -3.6569179023E-05 + -7.0619270538E-04 -4.8191619932E-06 1.3282060399E-04 + 2.0353073073E-04 -1.7809740755E-04 -4.0292186923E-04 + -4.8996809038E-05 -1.9747293738E-04 4.3193028981E-04 + 3.6532923875E-04 -9.1577812333E-05 1.5165910662E-05 + -2.1653611364E-04 1.7229506770E-04 2.0927191797E-04 + 2.0823119781E-05 1.3336523194E-05 -5.0072734713E-05 + -2.5440306043E-04 -3.8232987308E-04 -4.7468675021E-04 + 2.8502151312E-04 3.1246831316E-04 2.3008009146E-04 + 1.2939553871E-04 2.2300203995E-05 2.4694133862E-04 +:Pm_ion: + -6.1071292699E+01 3.9966301550E+02 2.3381928953E+02 + 7.3595299543E+01 -2.9177677689E+01 2.6157593683E+02 + 3.0611984992E+02 -1.9010230333E+02 -2.1051859141E+02 + -1.4744813801E+02 -2.8395953926E+01 -2.0691768394E+02 + 1.5470460552E+02 2.3065616081E+02 -2.4406000732E+01 + -1.1087570648E+02 2.3447260109E+02 -3.0446846140E+01 + -3.9778561572E+02 -2.6929239142E+02 1.6051528249E+02 + 9.9718906760E+00 1.0021053183E+02 1.9484168470E+02 + 1.2836435919E+02 -2.0621095950E+02 5.6458076382E+01 + -1.8836862185E+02 3.5397421453E+01 -2.8808221518E+02 + 1.8349037540E+01 4.8834398731E+01 -1.8705127110E+02 + 7.2353093133E+01 -2.0019709466E+02 2.4471754481E+02 + 3.0127350200E+02 2.3012180034E+01 2.0530970501E+02 + 3.8679596173E+02 2.0073092634E+02 -3.9246049072E+01 + -3.6353659563E+02 3.2643925924E+02 -1.4548979722E+02 + 8.1503135739E+00 -4.2939971898E+02 -2.8086676106E+01 + 1.0267778810E+02 9.1951269285E+01 1.0365691914E+02 + -1.3258405419E+02 3.0736569143E+01 3.2132129561E+01 + 1.8509810270E+02 -2.2070924288E+02 -4.7667052932E+02 + -1.7905034826E+02 -2.0092751005E+01 -1.7277034172E+02 + 6.3212822202E+01 -1.0253212833E+02 7.4301854971E+01 + -2.4800559459E+02 4.5190463064E+01 7.8123994380E+00 + 1.9051857812E+02 1.8816782338E+02 -2.8404873014E+01 + -5.4853061119E+02 -3.7432528734E+00 1.0316754411E+02 + 1.5809117720E+02 -1.3833600811E+02 -3.1296695293E+02 + -3.8057954158E+01 -1.5338582544E+02 3.3549905579E+02 + 2.8376712063E+02 -7.1132472748E+01 1.1780022905E+01 + -1.6819302417E+02 1.3382907819E+02 1.6255060721E+02 + 1.6174223457E+01 1.0359058035E+01 -3.8893672459E+01 + -1.9760592989E+02 -2.9697225327E+02 -3.6870985955E+02 + 2.2138861475E+02 2.4270773896E+02 1.7871322123E+02 + 1.0050714683E+02 1.7321539056E+01 1.9181008579E+02 +:NPH_BMASS: 0.1 +:NPH_INIT_Hamiltonian: -103.682126496114 +:KE: 0.166864193206538 +:Kbaro: 0.0169638070682247 +:Ubaro: 0 +:kinetic_stress: + 0.000277129724646706 -9.32366189484997e-07 4.02759588124573e-06 + -9.32366189484997e-07 0.000212585376793847 4.59478021839316e-05 + 4.02759588124573e-06 4.59478021839316e-05 0.000233457921300007 +:Pm_metric_tensor: + 0.519145325719798 0.000980646676623254 -0.00372936973493956 + 0.000980646676623254 0.502308511140885 0.000421349437850294 + -0.00372936973493956 0.000421349437850294 0.516335053920347 +:LATVEC_SCALE: 1.5208200323E+01 1.5208200323E+01 1.5208200323E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:INITIAL_ANGLES: 9.0000000000E+01 9.0000000000E+01 9.0000000000E+01 +:ROTATION_MATRIX: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:TTHRMI(K): 1120 +:EXTERNAL_PRESSURE: 0 +:EXTERNAL_STRESS: 0 0 0 0 0 0 GPa +:TEL(K): 1.1200000000E+03 +:TIO(K): 1.1331515000E+03 diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294427.out b/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294427.out new file mode 100644 index 00000000..7b22be20 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294427.out @@ -0,0 +1,30 @@ +--------------------------------------- +Begin Slurm Prolog: Apr-06-2026 12:26:44 +Job ID: 6294427 +User ID: strivedi44 +Account: gts-phanish6 +Job name: SPARC_testsuite +Partition: cpu-small +QOS: embers +--------------------------------------- + +Lmod is automatically replacing "gcc/12.3.0" with +"intel-oneapi-compilers/2023.1.0". + + +Inactive Modules: + 1) libpciaccess/0.17 2) mvapich2 3) pmix/4.2.6 4) slurm/23.11.1 + +/storage/scratch1/5/strivedi44/MD11/SPARC/tests/Al16Si16_NPH_restart/high_accuracy +--------------------------------------- +Begin Slurm Epilog: Apr-06-2026 12:32:29 +Job ID: 6294427 +User ID: strivedi44 +Account: gts-phanish6 +Job name: SPARC_testsuite +Resources: cpu=36,mem=72G,node=3 +Rsrc Used: cput=03:27:00,vmem=0,walltime=00:05:45,mem=12616K,energy_used=0 +Partition: cpu-small +QOS: embers +Nodes: atl1-1-02-015-5-2,atl1-1-02-015-11-1,atl1-1-02-015-26-2 +--------------------------------------- diff --git a/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294460.out b/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294460.out new file mode 100644 index 00000000..a847031e --- /dev/null +++ b/tests/Al16Si16_NPH_restart/high_accuracy/Reports/Report-6294460.out @@ -0,0 +1,30 @@ +--------------------------------------- +Begin Slurm Prolog: Apr-06-2026 12:34:10 +Job ID: 6294460 +User ID: strivedi44 +Account: gts-phanish6 +Job name: SPARC_testsuite +Partition: cpu-small +QOS: embers +--------------------------------------- + +Lmod is automatically replacing "gcc/12.3.0" with +"intel-oneapi-compilers/2023.1.0". + + +Inactive Modules: + 1) libpciaccess/0.17 2) mvapich2 3) pmix/4.2.6 4) slurm/23.11.1 + +/storage/scratch1/5/strivedi44/MD11/SPARC/tests/Al16Si16_NPH_restart/high_accuracy +--------------------------------------- +Begin Slurm Epilog: Apr-06-2026 12:37:31 +Job ID: 6294460 +User ID: strivedi44 +Account: gts-phanish6 +Job name: SPARC_testsuite +Resources: cpu=36,mem=72G,node=3 +Rsrc Used: cput=02:01:12,vmem=0,walltime=00:03:22,mem=12632K,energy_used=0 +Partition: cpu-small +QOS: embers +Nodes: atl1-1-02-020-18-2,atl1-1-02-020-31-[1-2] +--------------------------------------- diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.inpt similarity index 72% rename from tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt rename to tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.inpt index 3499e483..a75a793e 100644 --- a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.inpt +++ b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.inpt @@ -1,14 +1,15 @@ -# nprocs: 48 -LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 +# nprocs: 24 +LATVEC_SCALE: 15 15 15 LATVEC: 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -MESH_SPACING: 0.30 +MESH_SPACING: 0.25 BC: P P P KPOINT_GRID: 1 1 1 +# SPIN_TYP: 1 EXCHANGE_CORRELATION: GGA_PBE -TOL_SCF: 1e-6 +TOL_SCF: 5e-7 # TOL_POISSON: 1e-7 # TOL_PSEUDOCHARGE: 1e-5 MIXING_PARAMETER: 1.0 @@ -18,21 +19,21 @@ PRECOND_KERKER_THRESH: 0 # MD MD_FLAG: 1 # 1 = MD, 0 = no MD (default) -ION_TEMP: 2400 # kelvin +ION_TEMP: 1120 # kelvin # ION_TEMP_END: 1120 -MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +MD_METHOD: NPH # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) #QMASS: 1600 # mass for NH thermostat -MD_TIMESTEP: 1 # fs +MD_TIMESTEP: 0.6 # fs MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first #TWTIME: 1400 RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0.1 GPa -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 1000 -NPT_SCALE_VECS: 3 +EXTERNAL_PRESSURE: 0 GPa +#NPT_NP_QMASS: 500.0 +NPH_BMASS: 0.1 +NPH_SCALE_CONSTRAINTS: 123 -NSTATES: 72 +NSTATES: 76 # outputs # CALC_PRES: 1 diff --git a/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.ion b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.ion new file mode 100644 index 00000000..79360080 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.ion @@ -0,0 +1,53 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 16 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD: # coordinates follows +0.4 0 0 +3.75 0 3.75 +7.5 0 0.3 +11.25 0 3.75 +0 7.5 0 +3.75 7.5 3.75 +7.5 7.5 0 +11.25 7.5 3.75 +0.4 0 7.5 +3.75 0 11.25 +7.5 0 7.8 +11.25 0 11.25 +0 7.5 7.5 +3.75 7.5 11.25 +7.5 7.5 7.5 +11.25 7.5 11.25 + + +ATOM_TYPE: Si # atom type followed with valence charge +N_TYPE_ATOM: 16 # number of atoms of this type +PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 28.085 +COORD: # coordinates follows +0 3.75 3.75 +3.75 3.75 0 +7.5 3.75 3.75 +11.25 3.75 0 +0.3 11.25 3.75 +3.75 11.25 0.5 +7.5 11.25 3.75 +11.25 11.25 0 +0 3.75 11.25 +3.75 3.75 7.5 +7.5 3.75 11.25 +11.25 3.75 7.5 +0.3 11.25 11.25 +3.75 11.25 8 +7.5 11.25 11.25 +11.25 11.25 7.5 diff --git a/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refaimd b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refaimd new file mode 100644 index 00000000..1c2ef550 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refaimd @@ -0,0 +1,1517 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPH ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPH_HAMIL: Hamiltonian of the NPH system, formula (10) in (E. Hernandez, 2001) with M_s (thermostat Mass) = 0 and S = 1, so no thermostat contribution. Unit = Ha +:Desc_NPH_Enthalpy: Enthalpy of the NPH system (or generalized enthalpy in case of anisotropic stress). This quantity is same as NPH Hamiltonian (NPH_HAMIL) plus the initial NPH hamiltonian. Unit = Ha +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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1.5794750894E-04 + 2.1156340343E-04 -1.5872549191E-04 -4.5170593825E-04 + -9.6807813997E-05 -1.9807679434E-04 4.6574190079E-04 + 4.2352185996E-04 -8.1656311501E-05 -3.7839603280E-06 + -2.2266566642E-04 1.5679582148E-04 2.5527244455E-04 + 6.6073571893E-05 3.4539078205E-05 -1.1013119022E-04 + -3.6462880991E-04 -3.6230785403E-04 -4.7679749846E-04 + 3.6148364612E-04 3.1123010511E-04 1.8781248693E-04 + 1.0997854124E-04 1.7626674272E-05 2.9322506216E-04 +:F: + -8.9178925876E-04 -5.5501072821E-03 -1.4386566198E-03 + 1.0790702518E-02 -6.7774471868E-05 -6.2134039413E-03 + -1.8814453172E-02 5.7387543179E-03 -6.6615543970E-03 + 9.8682230066E-03 -1.3096344460E-03 9.8699312950E-03 + -1.8535535067E-03 -6.2231771448E-03 -4.0111286942E-04 + -3.5571876733E-03 1.3709313879E-03 1.0348747973E-04 + 1.0531756874E-02 4.6578292385E-03 -8.9792685894E-04 + 9.9197859809E-04 1.5791755503E-03 1.3520113069E-04 + -2.3803955392E-02 -7.9972182137E-04 -9.6276741391E-03 + 1.4960547248E-02 -4.6243396983E-03 1.8575375798E-02 + 1.4349077745E-03 1.1502874625E-03 3.4120112626E-03 + 8.1493388845E-03 -5.8767350499E-05 -2.9254784677E-03 + -5.3672305034E-03 2.0840124472E-03 3.1879730592E-04 + -5.4310243047E-03 -5.1902091564E-03 3.1980292395E-03 + 1.1115923018E-02 -6.6992846712E-03 -2.3032227828E-03 + -5.0742318659E-04 1.0095462296E-04 2.6994341238E-03 + 1.0961901814E-02 -1.3802358206E-03 -3.3584587482E-03 + -6.4770058770E-03 1.1354658582E-03 1.0627726409E-02 + 1.1165108913E-03 -4.6881924114E-03 -1.3199412367E-02 + -1.8259863401E-02 1.1420337875E-02 1.7414887257E-03 + 1.9928207251E-02 -3.3783160374E-03 2.2891408419E-03 + 7.1956182748E-04 6.5909196504E-04 1.5509947010E-02 + 1.5571056176E-03 -2.0621821196E-03 -1.5013459189E-02 + -1.6842281497E-02 7.5982787211E-04 4.9539597499E-03 + 1.1210361825E-03 3.9299295444E-03 -1.1798681589E-02 + -1.0380970803E-02 -3.4619043351E-04 6.0537627371E-03 + 1.4008115099E-02 9.7013181935E-04 -3.7397971826E-03 + -2.4201854637E-03 -3.7623872849E-03 1.1529449253E-02 + 9.5333906509E-03 5.9446077330E-03 -1.2492284988E-02 + -2.5854295383E-02 5.3764412155E-03 -2.5245680576E-03 + 1.5930719837E-02 9.3546856463E-04 -8.0378795764E-03 + -2.2587076713E-03 -1.6727273249E-03 9.6158294119E-03 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 3.6447241196E+03 +:LATVEC_SCALE: + 1.5389395240E+01 1.5389395240E+01 1.5389395240E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 1.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 6.1232339957E-17 1.0000000000E+00 +:STRIO: + 1.0899874841E+00 2.1095032039E-02 -3.1513852199E-02 + 2.1095032039E-02 7.3046236449E-01 1.7021205712E-01 + -3.1513852199E-02 1.7021205712E-01 9.1104319170E-01 +:STRESS: + -1.4087970672E+00 -3.9086872025E-01 1.4352977055E+00 + -3.9086872025E-01 1.8640514420E+00 3.7875485988E-02 + 1.4352977055E+00 3.7875485988E-02 -1.3401233938E-01 +:CONSTRESS: + 3.4012948427E+00 8.0735588745E-01 -2.9028860864E+00 + 8.0735588745E-01 -3.9548856943E+00 2.6631151571E-01 + -2.9028860864E+00 2.6631151571E-01 5.5359085158E-01 +:TOTSTRESS: + -9.0251029147E-01 -3.9539213516E-01 1.4360745287E+00 + -3.9539213516E-01 2.8212966168E+00 -1.3397494457E-01 + 1.4360745287E+00 -1.3397494457E-01 4.9146467951E-01 +:PRESIO: 9.1049768008E-01 +:PRES: -1.0708067848E-01 +:CONPRES: 6.8647862492E-14 +:TOTPRES: 8.0341700161E-01 +:PRESIG: 9.3986857299E-01 +:MIND: +Al - Al: 4.6632668181E+00 +Si - Si: 4.7502345812E+00 +Al - Si: 4.7771479694E+00 diff --git a/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refout b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refout new file mode 100644 index 00000000..b0fe02e4 --- /dev/null +++ b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.refout @@ -0,0 +1,587 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Mon Apr 6 12:09:24 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 15 15 15 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 60 60 60 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 1120 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 76 +CHEB_DEGREE: 30 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPH +MD_TIMESTEP: 0.6 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 1120 +NPH_SCALE_VECS: 1 2 3 +NPH_SCALE_CONSTRAINTS: 123 +NPH_ANGLES: 0 +NPH_BMASS: 0.1 +TARGET_STRESS: 0 0 0 0 0 0 GPa +RESTART_FLAG: 1 +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 5.00E-07 +POISSON_SOLVER: AAR +TOL_POISSON: 5.00E-09 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 5.00E-10 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 6.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al16Si16_NPH_restart +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +15.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 15.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 15.000000000000000 +Volume: 3.3750000000E+03 (Bohr^3) +Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 7 +NP_DOMAIN_PARAL: 5 1 1 +NP_DOMAIN_PHI_PARAL: 3 3 4 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 36 +Mesh spacing : 0.25 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al16Si16_NPH_restart.out_01 +MD output printed to : Al16Si16_NPH_restart.aimd_01 +Total number of atom types : 2 +Total number of atoms : 32 +Total number of electrons : 112 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) +Number of atoms of type 1 : 16 +Atom type 2 (valence electrons) : Si 4 +Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 28.085 +Pseudocharge radii of atom type 2 : 7.50 7.50 7.50 (x, y, z dir) +Number of atoms of type 2 : 16 +Estimated total memory usage : 946.98 MB +Estimated memory per processor : 26.30 MB +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.208153325 15.208153325 15.208153325 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.253469 (Bohr) +=================================================================== + Self Consistent Field (SCF#20) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2327922055E+00 1.230E-01 2.441 +2 -3.2423735729E+00 4.627E-02 0.623 +3 -3.2446994069E+00 2.234E-02 0.644 +4 -3.2454689970E+00 1.311E-02 0.661 +5 -3.2457081552E+00 7.038E-03 0.613 +6 -3.2457897182E+00 3.383E-03 0.654 +7 -3.2458183101E+00 1.614E-03 0.609 +8 -3.2458285096E+00 8.068E-04 0.649 +9 -3.2458321646E+00 3.131E-04 0.615 +10 -3.2458334868E+00 1.255E-04 0.639 +11 -3.2458339646E+00 5.919E-05 0.592 +12 -3.2458341382E+00 4.751E-05 0.609 +13 -3.2458342002E+00 1.510E-05 0.632 +14 -3.2458342228E+00 2.782E-05 0.591 +15 -3.2458342313E+00 5.614E-06 0.625 +16 -3.2458342343E+00 5.085E-06 0.631 +17 -3.2458342350E+00 8.879E-07 0.625 +18 -3.2458342356E+00 2.686E-06 0.632 +19 -3.2458342357E+00 1.228E-06 0.595 +20 -3.2458342359E+00 9.316E-07 0.627 +21 -3.2458342358E+00 1.950E-07 0.614 +Total number of SCF: 21 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2458342358E+00 (Ha/atom) +Total free energy : -1.0386669555E+02 (Ha) +Band structure energy : 5.1433650085E+00 (Ha) +Exchange correlation energy : -4.1882291900E+01 (Ha) +Self and correction energy : -1.6501196063E+02 (Ha) +-Entropy*kb*T : -2.9744461548E-02 (Ha) +Fermi level : 2.0512460107E-01 (Ha) +RMS force : 1.2179206127E-02 (Ha/Bohr) +Maximum force : 2.3680703673E-02 (Ha/Bohr) +Time for force calculation : 0.095 (sec) +Pressure : 1.6326537389E+00 (GPa) +Maximum stress : 3.4858326460E+00 (GPa) +Time for stress calculation : 0.185 (sec) +MD step time : 15.429 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2267871868294 15.2267871868294 15.2267871868294 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.25378 (Bohr) +=================================================================== + Self Consistent Field (SCF#21) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459443763E+00 1.448E-02 0.683 +2 -3.2458819323E+00 5.982E-03 0.659 +3 -3.2458768191E+00 2.458E-03 0.657 +4 -3.2458756386E+00 8.455E-04 0.644 +5 -3.2458754920E+00 1.176E-04 0.641 +6 -3.2458754897E+00 2.293E-05 0.639 +7 -3.2458754884E+00 1.033E-05 0.640 +8 -3.2458754897E+00 3.459E-06 0.638 +9 -3.2458754887E+00 1.036E-06 0.631 +10 -3.2458754892E+00 3.051E-07 0.574 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2458754892E+00 (Ha/atom) +Total free energy : -1.0386801565E+02 (Ha) +Band structure energy : 5.0388980208E+00 (Ha) +Exchange correlation energy : -4.1855610723E+01 (Ha) +Self and correction energy : -1.6501195543E+02 (Ha) +-Entropy*kb*T : -2.9068108940E-02 (Ha) +Fermi level : 2.0404375095E-01 (Ha) +RMS force : 1.2329953415E-02 (Ha/Bohr) +Maximum force : 2.4055052193E-02 (Ha/Bohr) +Time for force calculation : 0.094 (sec) +Pressure : 1.4395259827E+00 (GPa) +Maximum stress : 3.2401879380E+00 (GPa) +Time for stress calculation : 0.186 (sec) +MD step time : 6.797 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2459084111316 15.2459084111316 15.2459084111316 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.254098 (Bohr) +=================================================================== + Self Consistent Field (SCF#22) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459843171E+00 1.450E-02 0.674 +2 -3.2459212111E+00 5.860E-03 0.657 +3 -3.2459163989E+00 2.389E-03 0.648 +4 -3.2459153012E+00 8.459E-04 0.645 +5 -3.2459151545E+00 1.163E-04 0.641 +6 -3.2459151522E+00 2.241E-05 0.635 +7 -3.2459151508E+00 9.378E-06 0.627 +8 -3.2459151522E+00 3.371E-06 0.615 +9 -3.2459151512E+00 1.066E-06 0.623 +10 -3.2459151518E+00 3.059E-07 0.591 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459151518E+00 (Ha/atom) +Total free energy : -1.0386928486E+02 (Ha) +Band structure energy : 4.9317287455E+00 (Ha) +Exchange correlation energy : -4.1828449216E+01 (Ha) +Self and correction energy : -1.6501195032E+02 (Ha) +-Entropy*kb*T : -2.8418860303E-02 (Ha) +Fermi level : 2.0293659052E-01 (Ha) +RMS force : 1.2469400521E-02 (Ha/Bohr) +Maximum force : 2.4479031348E-02 (Ha/Bohr) +Time for force calculation : 0.094 (sec) +Pressure : 1.2433884021E+00 (GPa) +Maximum stress : 2.9959074197E+00 (GPa) +Time for stress calculation : 0.182 (sec) +MD step time : 6.742 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2654687930859 15.2654687930859 15.2654687930859 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.254424 (Bohr) +=================================================================== + Self Consistent Field (SCF#23) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459501017E+00 1.819E-03 0.608 +2 -3.2459529044E+00 2.267E-04 0.637 +3 -3.2459529507E+00 1.016E-04 0.616 +4 -3.2459529554E+00 4.418E-05 0.632 +5 -3.2459529553E+00 2.321E-05 0.633 +6 -3.2459529554E+00 7.489E-06 0.612 +7 -3.2459529559E+00 3.922E-06 0.625 +8 -3.2459529558E+00 1.462E-06 0.621 +9 -3.2459529553E+00 4.265E-07 0.570 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459529553E+00 (Ha/atom) +Total free energy : -1.0387049457E+02 (Ha) +Band structure energy : 4.8221296827E+00 (Ha) +Exchange correlation energy : -4.1800900428E+01 (Ha) +Self and correction energy : -1.6501194520E+02 (Ha) +-Entropy*kb*T : -2.7799205744E-02 (Ha) +Fermi level : 2.0180515789E-01 (Ha) +RMS force : 1.2597271087E-02 (Ha/Bohr) +Maximum force : 2.4871385464E-02 (Ha/Bohr) +Time for force calculation : 0.094 (sec) +Pressure : 1.0455640772E+00 (GPa) +Maximum stress : 2.7541777066E+00 (GPa) +Time for stress calculation : 0.182 (sec) +MD step time : 5.942 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.2854201470932 15.2854201470932 15.2854201470932 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.254757 (Bohr) +=================================================================== + Self Consistent Field (SCF#24) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2459857757E+00 1.841E-03 0.653 +2 -3.2459886543E+00 2.407E-04 0.632 +3 -3.2459887011E+00 1.384E-04 0.625 +4 -3.2459887021E+00 5.969E-05 0.617 +5 -3.2459887031E+00 2.419E-05 0.634 +6 -3.2459887034E+00 5.624E-06 0.614 +7 -3.2459887036E+00 3.744E-06 0.581 +8 -3.2459887036E+00 1.633E-06 0.621 +9 -3.2459887031E+00 5.297E-07 0.616 +10 -3.2459887033E+00 1.219E-07 0.594 +Total number of SCF: 10 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2459887033E+00 (Ha/atom) +Total free energy : -1.0387163850E+02 (Ha) +Band structure energy : 4.7103745707E+00 (Ha) +Exchange correlation energy : -4.1773057350E+01 (Ha) +Self and correction energy : -1.6501193999E+02 (Ha) +-Entropy*kb*T : -2.7211909278E-02 (Ha) +Fermi level : 2.0065145433E-01 (Ha) +RMS force : 1.2713425507E-02 (Ha/Bohr) +Maximum force : 2.5231119994E-02 (Ha/Bohr) +Time for force calculation : 0.094 (sec) +Pressure : 8.4736445891E-01 (GPa) +Maximum stress : 2.5161062334E+00 (GPa) +Time for stress calculation : 0.182 (sec) +MD step time : 6.575 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3057146289023 15.3057146289023 15.3057146289023 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.255095 (Bohr) +=================================================================== + Self Consistent Field (SCF#25) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2381536781E+00 9.851E-01 0.672 +2 -3.2462456041E+00 7.013E-02 0.647 +3 -3.2461380979E+00 2.690E-02 0.654 +4 -3.2460511706E+00 1.269E-02 0.644 +5 -3.2460235461E+00 3.012E-03 0.636 +6 -3.2460223268E+00 1.036E-03 0.642 +7 -3.2460222002E+00 3.219E-04 0.633 +8 -3.2460222041E+00 1.059E-04 0.639 +9 -3.2460222092E+00 2.847E-05 0.637 +10 -3.2460222111E+00 1.221E-05 0.630 +11 -3.2460222110E+00 6.237E-06 0.623 +12 -3.2460222112E+00 2.041E-06 0.627 +13 -3.2460222116E+00 3.994E-07 0.615 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460222116E+00 (Ha/atom) +Total free energy : -1.0387271077E+02 (Ha) +Band structure energy : 4.5967321473E+00 (Ha) +Exchange correlation energy : -4.1745010041E+01 (Ha) +Self and correction energy : -1.6501193470E+02 (Ha) +-Entropy*kb*T : -2.6660000971E-02 (Ha) +Fermi level : 1.9947741937E-01 (Ha) +RMS force : 1.2817962018E-02 (Ha/Bohr) +Maximum force : 2.5557573834E-02 (Ha/Bohr) +Time for force calculation : 0.095 (sec) +Pressure : 6.5003659899E-01 (GPa) +Maximum stress : 2.2826409404E+00 (GPa) +Time for stress calculation : 0.186 (sec) +MD step time : 8.702 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3263050354704 15.3263050354704 15.3263050354704 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.255438 (Bohr) +=================================================================== + Self Consistent Field (SCF#26) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2460517347E+00 1.159E-03 0.651 +2 -3.2460533619E+00 2.256E-04 0.638 +3 -3.2460534073E+00 9.338E-05 0.634 +4 -3.2460534115E+00 3.881E-05 0.598 +5 -3.2460534124E+00 1.804E-05 0.630 +6 -3.2460534127E+00 6.569E-06 0.636 +7 -3.2460534128E+00 3.055E-06 0.626 +8 -3.2460534128E+00 8.042E-07 0.623 +9 -3.2460534128E+00 2.983E-07 0.583 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460534128E+00 (Ha/atom) +Total free energy : -1.0387370921E+02 (Ha) +Band structure energy : 4.4814617131E+00 (Ha) +Exchange correlation energy : -4.1716847634E+01 (Ha) +Self and correction energy : -1.6501192918E+02 (Ha) +-Entropy*kb*T : -2.6146696011E-02 (Ha) +Fermi level : 1.9828499924E-01 (Ha) +RMS force : 1.2911420559E-02 (Ha/Bohr) +Maximum force : 2.5850205446E-02 (Ha/Bohr) +Time for force calculation : 0.095 (sec) +Pressure : 4.5478152269E-01 (GPa) +Maximum stress : 2.0545423266E+00 (GPa) +Time for stress calculation : 0.186 (sec) +MD step time : 6.007 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3471450865833 15.3471450865833 15.3471450865833 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.255786 (Bohr) +=================================================================== + Self Consistent Field (SCF#27) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2460807143E+00 1.132E-03 0.654 +2 -3.2460823454E+00 2.186E-04 0.594 +3 -3.2460823901E+00 9.302E-05 0.637 +4 -3.2460823944E+00 4.059E-05 0.644 +5 -3.2460823950E+00 2.333E-05 0.594 +6 -3.2460823952E+00 7.153E-06 0.613 +7 -3.2460823955E+00 3.192E-06 0.584 +8 -3.2460823955E+00 8.745E-07 0.628 +9 -3.2460823955E+00 2.880E-07 0.626 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2460823955E+00 (Ha/atom) +Total free energy : -1.0387463666E+02 (Ha) +Band structure energy : 4.3648186936E+00 (Ha) +Exchange correlation energy : -4.1688657526E+01 (Ha) +Self and correction energy : -1.6501192371E+02 (Ha) +-Entropy*kb*T : -2.5675213178E-02 (Ha) +Fermi level : 1.9707611830E-01 (Ha) +RMS force : 1.2994131423E-02 (Ha/Bohr) +Maximum force : 2.6109260362E-02 (Ha/Bohr) +Time for force calculation : 0.095 (sec) +Pressure : 2.6282427442E-01 (GPa) +Maximum stress : 1.8325549884E+00 (GPa) +Time for stress calculation : 0.187 (sec) +MD step time : 6.008 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3681897040043 15.3681897040043 15.3681897040043 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.256136 (Bohr) +=================================================================== + Self Consistent Field (SCF#28) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461061821E+00 1.889E-03 0.645 +2 -3.2461092528E+00 2.340E-04 0.632 +3 -3.2461092994E+00 9.512E-05 0.649 +4 -3.2461093046E+00 3.668E-05 0.634 +5 -3.2461093050E+00 1.379E-05 0.643 +6 -3.2461093052E+00 6.687E-06 0.595 +7 -3.2461093058E+00 3.029E-06 0.627 +8 -3.2461093057E+00 7.953E-07 0.616 +9 -3.2461093055E+00 2.458E-07 0.626 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461093055E+00 (Ha/atom) +Total free energy : -1.0387549778E+02 (Ha) +Band structure energy : 4.2470442033E+00 (Ha) +Exchange correlation energy : -4.1660522119E+01 (Ha) +Self and correction energy : -1.6501191891E+02 (Ha) +-Entropy*kb*T : -2.5248777696E-02 (Ha) +Fermi level : 1.9585258667E-01 (Ha) +RMS force : 1.3066869586E-02 (Ha/Bohr) +Maximum force : 2.6335054848E-02 (Ha/Bohr) +Time for force calculation : 0.095 (sec) +Pressure : 7.5193888356E-02 (GPa) +Maximum stress : 1.7832091519E+00 (GPa) +Time for stress calculation : 0.187 (sec) +MD step time : 6.054 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.3893952396143 15.3893952396143 15.3893952396143 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.25649 (Bohr) +=================================================================== + Self Consistent Field (SCF#29) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461310007E+00 1.910E-03 0.666 +2 -3.2461341895E+00 2.328E-04 0.649 +3 -3.2461342376E+00 1.105E-04 0.650 +4 -3.2461342407E+00 4.780E-05 0.590 +5 -3.2461342412E+00 2.451E-05 0.643 +6 -3.2461342416E+00 6.041E-06 0.640 +7 -3.2461342420E+00 3.767E-06 0.630 +8 -3.2461342418E+00 1.432E-06 0.592 +9 -3.2461342413E+00 4.498E-07 0.603 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461342413E+00 (Ha/atom) +Total free energy : -1.0387629572E+02 (Ha) +Band structure energy : 4.1283777017E+00 (Ha) +Exchange correlation energy : -4.1632522208E+01 (Ha) +Self and correction energy : -1.6501191447E+02 (Ha) +-Entropy*kb*T : -2.4870468440E-02 (Ha) +Fermi level : 1.9461625771E-01 (Ha) +RMS force : 1.3130492014E-02 (Ha/Bohr) +Maximum force : 2.6527799640E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : -1.0708067848E-01 (GPa) +Maximum stress : 1.8640514420E+00 (GPa) +Time for stress calculation : 0.168 (sec) +MD step time : 6.019 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 15.4107196966269 15.4107196966269 15.4107196966269 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing : 0.256845 (Bohr) +=================================================================== + Self Consistent Field (SCF#30) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -3.2461538629E+00 1.943E-03 0.654 +2 -3.2461571398E+00 2.384E-04 0.630 +3 -3.2461571871E+00 9.793E-05 0.647 +4 -3.2461571915E+00 3.784E-05 0.643 +5 -3.2461571919E+00 1.582E-05 0.629 +6 -3.2461571920E+00 6.510E-06 0.630 +7 -3.2461571927E+00 3.037E-06 0.629 +8 -3.2461571924E+00 8.079E-07 0.622 +9 -3.2461571925E+00 2.182E-07 0.618 +Total number of SCF: 9 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -3.2461571925E+00 (Ha/atom) +Total free energy : -1.0387703016E+02 (Ha) +Band structure energy : 4.0090558868E+00 (Ha) +Exchange correlation energy : -4.1604736620E+01 (Ha) +Self and correction energy : -1.6501191041E+02 (Ha) +-Entropy*kb*T : -2.4542988920E-02 (Ha) +Fermi level : 1.9336902026E-01 (Ha) +RMS force : 1.3185952855E-02 (Ha/Bohr) +Maximum force : 2.6687323100E-02 (Ha/Bohr) +Time for force calculation : 0.088 (sec) +Pressure : -2.8300465674E-01 (GPa) +Maximum stress : 1.9470955163E+00 (GPa) +Time for stress calculation : 0.168 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 80.541 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.restart b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.restart new file mode 100644 index 00000000..8b56da7e --- /dev/null +++ b/tests/Al16Si16_NPH_restart/standard/Al16Si16_NPH_restart.restart @@ -0,0 +1,128 @@ +:MDSTEP: 20 +:R(Bohr): + 3.7823458916E-01 2.7610460926E-01 1.5878927437E-01 + 3.8306033205E+00 1.5184573827E+01 3.9859739488E+00 + 7.8281895558E+00 1.5074962428E+01 1.7561114565E-01 + 1.1293120965E+01 1.5189314181E+01 3.6481833123E+00 + 1.0435468268E-01 7.7713558143E+00 1.5192718538E+01 + 3.7321459897E+00 7.7627920119E+00 3.7783484433E+00 + 7.3190025969E+00 7.4168484355E+00 1.0284005934E-01 + 1.1415067004E+01 7.6738853814E+00 3.9386418353E+00 + 5.3229704039E-01 1.5066232122E+01 7.6519055296E+00 + 3.6530720897E+00 2.2840542397E-02 1.1191061767E+01 + 7.6121710804E+00 3.4847066886E-02 7.7850414043E+00 + 1.1445811536E+01 1.5068855172E+01 1.1568537402E+01 + 2.0175776191E-01 7.6157878874E+00 7.7412657720E+00 + 4.0760847909E+00 7.7499371772E+00 1.1381601394E+01 + 7.3492754612E+00 7.8332359584E+00 7.5012957501E+00 + 1.1418435117E+01 7.3193800096E+00 1.1383498648E+01 + 5.8236045647E-02 3.8678818278E+00 3.8703400677E+00 + 3.7226155939E+00 3.8210906346E+00 1.5203447282E+01 + 7.7130823852E+00 3.6601846015E+00 3.5222899517E+00 + 1.1317786229E+01 3.7738445375E+00 1.5096979981E+01 + 3.0428421164E-01 1.1342899268E+01 3.8577699134E+00 + 3.6493300723E+00 1.1438546793E+01 4.8043339327E-01 + 7.7087007769E+00 1.1530410366E+01 3.8252851649E+00 + 1.1099726003E+01 1.1393437716E+01 4.2518679669E-02 + 9.5144068216E-02 3.7066129992E+00 1.1222956160E+01 + 3.7963159924E+00 3.7030104254E+00 7.7924390927E+00 + 7.7618077996E+00 3.7504561440E+00 1.1424674305E+01 + 1.1301118907E+01 3.8912491122E+00 7.6990941122E+00 + 2.8980766672E-01 1.1408578417E+01 1.1414388909E+01 + 3.7181576669E+00 1.1215586629E+01 7.8651423642E+00 + 7.7071115916E+00 1.1564668770E+01 1.1550084397E+01 + 1.1489511031E+01 1.1416565408E+01 7.6960563643E+00 +:V(Bohr/atu): + -8.1778023086E-05 5.3559952164E-04 3.1337523565E-04 + 9.8474247471E-05 -3.9092155991E-05 3.5055599313E-04 + 4.1017819235E-04 -2.5470800261E-04 -2.8216002883E-04 + -1.9751070468E-04 -3.8062432505E-05 -2.7725398738E-04 + 2.0727712557E-04 3.0905000069E-04 -3.2721376966E-05 + -1.4857054711E-04 3.1420219970E-04 -4.0814012455E-05 + -5.3309707411E-04 -3.6085142672E-04 2.1504594259E-04 + 1.3435491358E-05 1.3424435214E-04 2.6105244271E-04 + 1.7206218705E-04 -2.7631284727E-04 7.5543155711E-05 + -2.5238382734E-04 4.7416841562E-05 -3.8601697276E-04 + 2.4628122118E-05 6.5406442068E-05 -2.5061381322E-04 + 9.6962504848E-05 -2.6827093178E-04 3.2792498328E-04 + 4.0375062409E-04 3.0841797734E-05 2.7511524597E-04 + 5.1843831823E-04 2.6893794107E-04 -5.2492535478E-05 + -4.8719968061E-04 4.3746304758E-04 -1.9489295385E-04 + 1.0870761229E-05 -5.7538514507E-04 -3.7588206752E-05 + 1.3215069613E-04 1.1835677014E-04 1.3342591435E-04 + -1.7068148402E-04 3.9552959042E-05 4.1382429227E-05 + 2.3831707436E-04 -2.8412077111E-04 -6.1370302211E-04 + -2.3045121903E-04 -2.5824850976E-05 -2.2237576658E-04 + 8.1358082286E-05 -1.3194229631E-04 9.5638146684E-05 + -3.1927857785E-04 5.8193443871E-05 1.0080123268E-05 + 2.4523672380E-04 2.4221824291E-04 -3.6574808048E-05 + -7.0617259286E-04 -4.8592063356E-06 1.3279896936E-04 + 2.0351515122E-04 -1.7806773630E-04 -4.0289516309E-04 + -4.9039917024E-05 -1.9748123884E-04 4.3192612914E-04 + 3.6529455572E-04 -9.1571810080E-05 1.5168370725E-05 + -2.1653212277E-04 1.7225871185E-04 2.0923472768E-04 + 2.0794793994E-05 1.3342609930E-05 -5.0100417993E-05 + -2.5438583406E-04 -3.8228623268E-04 -4.7467259813E-04 + 2.8500067023E-04 3.1242420638E-04 2.3002281645E-04 + 1.2937637624E-04 2.2312545903E-05 2.4695993759E-04 +:Pm_ion: + -6.1024694397E+01 3.9967702683E+02 2.3384801033E+02 + 7.3483811801E+01 -2.9171491101E+01 2.6159317067E+02 + 3.0608466544E+02 -1.9006913390E+02 -2.1055448495E+02 + -1.4738715780E+02 -2.8403087089E+01 -2.0689348082E+02 + 1.5467509199E+02 2.3062041773E+02 -2.4417465161E+01 + -1.1086685508E+02 2.3446511046E+02 -3.0456381106E+01 + -3.9780964132E+02 -2.6927586663E+02 1.6047236694E+02 + 1.0025881322E+01 1.0017630966E+02 1.9480350511E+02 + 1.2839687224E+02 -2.0619117981E+02 5.6372088944E+01 + -1.8833477936E+02 3.5383568304E+01 -2.8805499211E+02 + 1.8378087035E+01 4.8807833549E+01 -1.8701395297E+02 + 7.2355713712E+01 -2.0019011233E+02 2.4470537603E+02 + 3.0128826203E+02 2.3014878697E+01 2.0529750140E+02 + 3.8687093109E+02 2.0068785043E+02 -3.9171171114E+01 + -3.6355992108E+02 3.2644526954E+02 -1.4543373024E+02 + 8.1120190587E+00 -4.2936599973E+02 -2.8049208619E+01 + 1.0264698067E+02 9.1932660609E+01 1.0363749608E+02 + -1.3257545745E+02 3.0722439921E+01 3.2143466039E+01 + 1.8511085331E+02 -2.2068850301E+02 -4.7668884156E+02 + -1.7900111402E+02 -2.0059243399E+01 -1.7272857187E+02 + 6.3194230106E+01 -1.0248510780E+02 7.4286154230E+01 + -2.4799704405E+02 4.5201285224E+01 7.8296539373E+00 + 1.9048563485E+02 1.8814105432E+02 -2.8409185307E+01 + -5.4851383015E+02 -3.7743490835E+00 1.0315052164E+02 + 1.5807874196E+02 -1.3831266896E+02 -3.1294554800E+02 + -3.8091357536E+01 -1.5339194950E+02 3.3549511526E+02 + 2.8373958139E+02 -7.1127660275E+01 1.1781908853E+01 + -1.6818956897E+02 1.3380055636E+02 1.6252137656E+02 + 1.6152187462E+01 1.0363763973E+01 -3.8915093057E+01 + -1.9759213199E+02 -2.9693772857E+02 -3.6869808811E+02 + 2.2137195751E+02 2.4267296664E+02 1.7866835580E+02 + 1.0049205022E+02 1.7331088939E+01 1.9182412718E+02 +:NPH_BMASS: 0.1 +:NPH_INIT_Hamiltonian: -103.681526754895 +:KE: 0.166849310856701 +:Kbaro: 0.016949643288971 +:Ubaro: 0 +:kinetic_stress: + 0.000277120701010979 -9.25264571565886e-07 4.01244760454559e-06 + -9.25264571565886e-07 0.000212554417024622 4.59493523128306e-05 + 4.01244760454559e-06 4.59493523128306e-05 0.000233437168299877 +:Pm_metric_tensor: + 0.518927481076437 0.000980517563512018 -0.00372932063664148 + 0.000980517563512018 0.502090286248635 0.000421216548679229 + -0.00372932063664148 0.000421216548679229 0.516122550885578 +:LATVEC_SCALE: 1.5208153325E+01 1.5208153325E+01 1.5208153325E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:INITIAL_ANGLES: 9.0000000000E+01 9.0000000000E+01 9.0000000000E+01 +:ROTATION_MATRIX: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:TTHRMI(K): 1120 +:EXTERNAL_PRESSURE: 0 +:EXTERNAL_STRESS: 0 0 0 0 0 0 GPa +:TEL(K): 1.1200000000E+03 +:TIO(K): 1.1330504360E+03 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt index 3e2e39a6..741e4db9 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.inpt @@ -4,7 +4,7 @@ LATVEC: 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -MESH_SPACING: 0.30 +MESH_SPACING: 0.2 BC: P P P KPOINT_GRID: 1 1 1 # SPIN_TYP: 1 @@ -28,7 +28,7 @@ MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichev #TWTIME: 1400 RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0 GPa +EXTERNAL_PRESSURE: 0 GPa NPT_NP_QMASS: 500.0 NPT_NP_BMASS: 0.1 NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd index a2fc4c46..1ae6e637 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refaimd @@ -14,12 +14,21 @@ :Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu @@ -27,1273 +36,1493 @@ :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr -:MDSTEP: 31 -:MDTM: 1.53 + + +:MDSTEP: 21 +:MDTM: 46.09 :TWIST: 0 :TEL: 1120 -:TIO: 1122.82502374911 -:TEN: -3.2409821870E+00 -:KEN: 5.1669859377E-03 -:KENIG: 5.3336629034E-03 -:FEN: -3.2461491729E+00 -:UEN: -3.2453877801E+00 -:TSEN: -7.6139275865E-04 -:NPT_NP_HAMIL: -2.7893573389E-05 +:TIO: 1118.7172572831 +:TEN: -3.2406819691E+00 +:KEN: 5.1480829287E-03 +:KENIG: 5.3141501199E-03 +:FEN: -3.2458300520E+00 +:UEN: -3.2449001593E+00 +:TSEN: -9.2989274927E-04 +:NPT_NP_HAMIL: -3.9847915075E-05 +:SNOSE[0]: 1.0062076146E+00 +:SNOSE[1]: 5.2714356748E-05 :R: - 3.5936467593E-01 4.0594591719E-01 2.3642953591E-01 - 3.8962368288E+00 1.5309956685E+01 4.1026622884E+00 - 7.9872147570E+00 1.5148735220E+01 1.0342990934E-01 - 1.1350842434E+01 1.5313565616E+01 3.6185204470E+00 - 1.5491789015E-01 7.9110401500E+00 1.5318963792E+01 - 3.7263405552E+00 7.9084472542E+00 3.8026566678E+00 - 7.2610478441E+00 7.3973139123E+00 1.5693124245E-01 - 1.1519261043E+01 7.7751236378E+00 4.0358003814E+00 - 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7.7500310576E+00 1.1381970516E+01 + 7.3498146660E+00 7.8332129497E+00 7.5016316543E+00 + 1.1418802929E+01 7.3199554066E+00 1.1383882257E+01 + 5.8171533604E-02 3.8679323084E+00 3.8703840200E+00 + 3.7228341056E+00 3.8211981505E+00 1.5203912179E+01 + 7.7131780041E+00 3.6604663633E+00 3.5227608437E+00 + 1.1318248080E+01 3.7739798741E+00 1.5097588160E+01 + 3.0427805990E-01 1.1343323341E+01 3.8578526588E+00 + 3.6496386977E+00 1.1438862024E+01 4.8044956361E-01 + 7.7088052967E+00 1.1530637893E+01 3.8254282582E+00 + 1.1100483209E+01 1.1393824361E+01 4.2438955812E-02 + 9.5032872030E-02 3.7068366927E+00 1.1223535356E+01 + 3.7964592693E+00 3.7032500767E+00 7.7924350678E+00 + 7.7618551619E+00 3.7506323701E+00 1.1425026861E+01 + 1.1301612855E+01 3.8912710805E+00 7.6992345023E+00 + 2.8982660840E-01 1.1408931344E+01 1.1414781652E+01 + 3.7184028262E+00 1.1216161807E+01 7.8656691969E+00 + 7.7072060211E+00 1.1564860043E+01 1.1550325002E+01 + 1.1489801633E+01 1.1416912387E+01 7.6961435808E+00 :V: - -9.1904629056E-05 4.9514354787E-04 3.0086202637E-04 - 1.5037285528E-04 -3.4915479047E-05 3.1072181814E-04 - 3.1843751864E-04 -2.2618449696E-04 -3.0925991621E-04 - -1.4640647169E-04 -4.3087874322E-05 -2.2540287130E-04 - 1.9314717378E-04 2.6788480945E-04 -3.3310441673E-05 - -1.6235750138E-04 3.0918102363E-04 -3.4616724961E-05 - -4.6443220288E-04 -3.2832305286E-04 2.1125277579E-04 - 1.3940664123E-05 1.3561872161E-04 2.4694826814E-04 - 4.9684711560E-05 -2.6892361440E-04 2.9825882309E-05 - -1.7563198698E-04 3.0678209229E-05 -2.9264352711E-04 - 3.4311308449E-05 6.3225649422E-05 -2.3417500880E-04 - 1.2950214945E-04 -2.5748599518E-04 3.0960346119E-04 - 3.7556868504E-04 4.0293453514E-05 2.7066644492E-04 - 4.7254021716E-04 2.3358683802E-04 -4.1489144345E-05 - -4.2439820806E-04 3.9531007735E-04 -1.9371167539E-04 - 8.4224698345E-07 -5.6230006313E-04 -2.4195254307E-05 - 1.7291881848E-04 1.0503554396E-04 1.1671111525E-04 - -1.9332504197E-04 4.1925353220E-05 9.4353681538E-05 - 2.4098683558E-04 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-1.9543828019E-04 4.5985386012E-04 + 4.1839669625E-04 -8.0381711967E-05 -3.9286120872E-06 + -2.1961512542E-04 1.5459930118E-04 2.5226848086E-04 + 6.5739872688E-05 3.4256292837E-05 -1.0937674010E-04 + -3.6084797191E-04 -3.5741277444E-04 -4.7015840914E-04 + 3.5752697383E-04 3.0703046112E-04 1.8486896056E-04 + 1.0816235608E-04 1.7339901328E-05 2.8977408478E-04 :F: - 3.2227406406E-04 -5.7092995543E-03 -1.6743068895E-03 - 9.8400678890E-03 -4.8125024341E-04 -7.4541858786E-03 - -2.6955891116E-02 1.2318178600E-02 -6.4153264970E-03 - 1.1671173366E-02 -9.1932888410E-04 1.2094996369E-02 - -1.8937428066E-03 -6.2170026282E-03 -9.4214405237E-04 - -2.4116856329E-03 -1.2569517383E-03 -1.8380568562E-03 - 1.1216397190E-02 5.0411974245E-03 -3.5298036971E-03 - 2.6080860675E-03 2.4247859774E-03 2.8183351095E-03 - -2.6135943331E-02 -2.0230235350E-03 -1.0988839542E-02 - 1.7352880886E-02 -8.0732404294E-03 2.4062723883E-02 - 2.4733336264E-03 2.6649837440E-03 5.3995693786E-03 - 1.2201228445E-02 -2.8943701688E-05 -5.7768263138E-03 - -1.0930655649E-02 -1.0762587971E-03 1.3647180729E-04 - -4.1243572662E-03 -4.2133098901E-03 5.9480402611E-03 - 1.4949302580E-02 -8.2772005088E-03 -4.9709378267E-03 - 2.2444019780E-03 4.4407459013E-03 3.5867668522E-03 - 1.3180658943E-02 -2.3076304241E-04 -5.3411943071E-03 - -9.0242379830E-03 2.1538225441E-03 9.4688617824E-03 - 1.7714941729E-03 -5.6504449910E-03 -1.1187728240E-02 - -1.9055932349E-02 1.1086158168E-02 4.2637285827E-03 - 1.4321179579E-02 -2.2175203066E-03 2.0145759086E-03 - 2.2965508448E-03 2.3038207338E-03 1.4300740895E-02 - -1.7981205980E-03 -3.2769947887E-03 -1.1067640234E-02 - -6.9965899687E-03 -6.0972175353E-03 4.5844952309E-03 - -2.4306650855E-03 3.9842462578E-03 -9.4537357532E-03 - -8.4387398559E-03 2.7517548692E-03 -9.2802546544E-05 - 1.1500195762E-02 -1.8492998530E-03 -3.2319857695E-03 - -3.1736358491E-03 -6.3923084637E-03 9.2164929837E-03 - 9.4573455299E-03 7.3435671839E-03 -1.0630753066E-02 - -2.3844479801E-02 1.1199802346E-02 -4.9954911495E-04 - 9.5273925255E-03 -5.9570706092E-04 -9.9946636469E-03 - 2.8071384341E-04 -3.1269977990E-03 7.1946811865E-03 -:LATVEC_SCALE: 1.5513664511E+01 1.5513664511E+01 1.5513664511E+01 + -8.9442115937E-04 -5.4986118333E-03 -1.4245126268E-03 + 1.0790917863E-02 -8.0157467942E-05 -6.1639701206E-03 + -1.8664036354E-02 5.6604172721E-03 -6.6179861029E-03 + 9.7968693148E-03 -1.3079473687E-03 9.8044775448E-03 + -1.8376597770E-03 -6.1969261432E-03 -3.9885618948E-04 + -3.5471780288E-03 1.4030145306E-03 1.2064114305E-04 + 1.0463591000E-02 4.6101956253E-03 -8.8261869830E-04 + 9.7645617316E-04 1.5732682600E-03 1.3097449406E-04 + -2.3662262266E-02 -7.7989353693E-04 -9.5563257918E-03 + 1.4864998819E-02 -4.5640655555E-03 1.8416185743E-02 + 1.4059190247E-03 1.1457056768E-03 3.3782272795E-03 + 8.0985852841E-03 -6.1834753789E-05 -2.8695301382E-03 + -5.2870270646E-03 2.1120509944E-03 3.0353472614E-04 + -5.3955228589E-03 -5.1665930069E-03 3.1486139991E-03 + 1.0976987863E-02 -6.6373132846E-03 -2.2755404794E-03 + -5.1677095194E-04 3.8751587416E-05 2.6874784882E-03 + 1.0935430196E-02 -1.3892112035E-03 -3.3267632007E-03 + -6.4478718334E-03 1.1102118028E-03 1.0635240684E-02 + 1.1459792469E-03 -4.6928236777E-03 -1.3261038849E-02 + -1.8268405205E-02 1.1399250264E-02 1.7169447508E-03 + 1.9994761064E-02 -3.4048599524E-03 2.2880408194E-03 + 6.7479597702E-04 6.4739517051E-04 1.5548698487E-02 + 1.6162115540E-03 -2.0301721256E-03 -1.5070229082E-02 + -1.6973945571E-02 8.5221048322E-04 4.9656160042E-03 + 1.1590603748E-03 3.9118770722E-03 -1.1833330119E-02 + -1.0422482193E-02 -3.9059726019E-04 6.1244407113E-03 + 1.4030783410E-02 9.7890197259E-04 -3.7317122819E-03 + -2.4139454161E-03 -3.7103739246E-03 1.1531650008E-02 + 9.5478831920E-03 5.9208086062E-03 -1.2538397330E-02 + -2.5867953271E-02 5.2502118372E-03 -2.5101218442E-03 + 1.6002164783E-02 9.7005671932E-04 -7.9985185955E-03 + -2.2819131891E-03 -1.6729467798E-03 9.6586865672E-03 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 3.6462694016E+03 +:LATVEC_SCALE: + 1.5391569853E+01 1.5391569853E+01 1.5391569853E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 1.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 6.1232339957E-17 1.0000000000E+00 :STRIO: - -1.0848689885E+00 -4.1963928121E-02 5.9879151436E-02 - -4.1963928121E-02 -6.0974202060E-01 -1.5347261018E-01 - 5.9879151436E-02 -1.5347261018E-01 -8.9265709315E-01 + 1.0613937669E+00 2.0629714392E-02 -3.1229904541E-02 + 2.0629714392E-02 7.0993129111E-01 1.6546998129E-01 + -3.1229904541E-02 1.6546998129E-01 8.8667880452E-01 :STRESS: - -8.9649559003E-01 -5.3415135859E-01 1.6687139585E+00 - -5.3415135859E-01 1.6425263303E+00 6.4351991651E-02 - 1.6687139585E+00 6.4351991651E-02 4.0943180285E-01 -:PRESIO: 8.6242270075E-01 -:PRES: -3.8515418103E-01 -:PRESIG: 8.9415509461E-01 + -1.3597652886E+00 -3.9050512140E-01 1.4289199314E+00 + -3.9050512140E-01 1.9010381196E+00 3.7349401790E-02 + 1.4289199314E+00 3.7349401790E-02 -8.6687852853E-02 +:CONSTRESS: + 3.3829702213E+00 8.0558435243E-01 -2.8892048624E+00 + 8.0558435243E-01 -3.9306862223E+00 2.5790931573E-01 + -2.8892048624E+00 2.5790931573E-01 5.4771600098E-01 +:TOTSTRESS: + -9.6181116578E-01 -3.9444951664E-01 1.4290550265E+00 + -3.9444951664E-01 2.7395793938E+00 -1.2978873623E-01 + 1.4290550265E+00 -1.2978873623E-01 4.2565065640E-01 +:PRESIO: 8.8600128751E-01 +:PRES: -1.5152832605E-01 +:CONPRES: 1.2360602540E-13 +:TOTPRES: 7.3447296146E-01 +:PRESIG: 9.1458197420E-01 :MIND: -Al - Al: 4.8866079902E+00 -Si - Si: 4.7027312916E+00 -Al - Si: 4.6119753036E+00 +Al - Al: 4.6655704047E+00 +Si - Si: 4.7514485578E+00 +Al - Si: 4.7802493575E+00 diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout index 82534768..10f726d1 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version December 03, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:02:38 2024 * +* Start time: Mon Apr 6 12:43:05 2026 * *************************************************************************** Input parameters *************************************************************************** @@ -11,7 +11,7 @@ LATVEC: 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 50 50 50 +FD_GRID: 75 75 75 FD_ORDER: 12 BC: P P P KPOINT_GRID: 1 1 1 @@ -20,8 +20,9 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1120 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 76 -CHEB_DEGREE: 25 +CHEB_DEGREE: 35 CHEFSI_BOUND_FLAG: 0 CALC_STRESS: 1 TWTIME: 1E+09 @@ -34,9 +35,10 @@ ION_VEL_DSTR_RAND: 0 ION_TEMP: 1120 NPT_SCALE_VECS: 1 2 3 NPT_SCALE_CONSTRAINTS: 123 +NPT_NP_ANGLES: 0 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.1 -TARGET_PRESSURE: 0 GPa +TARGET_STRESS: 0 0 0 0 0 0 GPa RESTART_FLAG: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -48,7 +50,7 @@ TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 5.00E-10 MIXING_VARIABLE: density MIXING_PRECOND: kerker -TOL_PRECOND: 9.00E-05 +TOL_PRECOND: 4.00E-05 PRECOND_KERKER_KTF: 1 PRECOND_KERKER_THRESH: 0 MIXING_PARAMETER: 1 @@ -69,7 +71,7 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart +OUTPUT_FILE: Al16Si16_NPTNP_restart *************************************************************************** Cell *************************************************************************** @@ -84,491 +86,511 @@ Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 19 +NP_BAND_PARAL: 7 NP_DOMAIN_PARAL: 5 1 1 -NP_DOMAIN_PHI_PARAL: 4 4 6 +NP_DOMAIN_PHI_PARAL: 3 3 4 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 96 -Mesh spacing : 0.3 (Bohr) +Number of processors : 36 +Mesh spacing : 0.2 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart.out -MD output printed to : Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart.aimd +Output printed to : Al16Si16_NPTNP_restart.out +MD output printed to : Al16Si16_NPTNP_restart.aimd Total number of atom types : 2 Total number of atoms : 32 Total number of electrons : 112 Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 1 : 16 Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 -Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.20 7.20 7.20 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 548.33 MB -Estimated memory per processor : 5.71 MB -WARNING: Atoms are too close to boundary for b calculation. +Estimated total memory usage : 1.81 GB +Estimated memory per processor : 51.36 MB *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3240291435853 15.3240291435853 15.3240291435853 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.208636471 15.208636471 15.208636471 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.306481 (Bohr) +Mesh spacing : 0.202782 (Bohr) =================================================================== - Self Consistent Field (SCF#30) + Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2329884583E+00 1.303E-01 0.602 -2 -3.2420456033E+00 4.122E-02 0.139 -3 -3.2448528248E+00 2.104E-02 0.140 -4 -3.2456714996E+00 1.082E-02 0.141 -5 -3.2459560392E+00 4.893E-03 0.138 -6 -3.2460620616E+00 3.271E-03 0.139 -7 -3.2460991264E+00 1.637E-03 0.136 -8 -3.2461119762E+00 5.210E-04 0.135 -9 -3.2461164649E+00 5.307E-04 0.141 -10 -3.2461178716E+00 1.518E-04 0.132 -11 -3.2461183330E+00 5.676E-05 0.131 -12 -3.2461184828E+00 8.971E-05 0.135 -13 -3.2461185286E+00 2.170E-05 0.134 -14 -3.2461185436E+00 2.081E-05 0.174 -15 -3.2461185491E+00 5.810E-06 0.141 -16 -3.2461185510E+00 9.885E-06 0.132 -17 -3.2461185511E+00 2.463E-06 0.134 -18 -3.2461185514E+00 8.270E-07 0.147 -19 -3.2461185516E+00 2.430E-06 0.129 -20 -3.2461185516E+00 2.941E-07 0.136 -Total number of SCF: 20 +1 -3.2260280535E+00 1.274E-01 5.498 +2 -3.2401516764E+00 4.206E-02 1.498 +3 -3.2437113717E+00 2.259E-02 1.445 +4 -3.2449771722E+00 1.594E-02 1.471 +5 -3.2454941393E+00 9.652E-03 1.436 +6 -3.2457002971E+00 5.290E-03 1.468 +7 -3.2457789084E+00 2.515E-03 1.463 +8 -3.2458101921E+00 1.195E-03 1.450 +9 -3.2458224379E+00 5.556E-04 1.428 +10 -3.2458271961E+00 3.707E-04 1.413 +11 -3.2458289960E+00 1.951E-04 1.412 +12 -3.2458296635E+00 1.067E-04 1.406 +13 -3.2458299146E+00 1.481E-04 1.405 +14 -3.2458300019E+00 3.672E-05 1.396 +15 -3.2458300337E+00 1.940E-05 1.401 +16 -3.2458300456E+00 3.739E-05 1.394 +17 -3.2458300494E+00 8.839E-06 1.370 +18 -3.2458300511E+00 1.123E-05 1.389 +19 -3.2458300516E+00 9.107E-07 1.378 +20 -3.2458300520E+00 1.595E-06 1.386 +21 -3.2458300520E+00 2.002E-06 1.369 +22 -3.2458300520E+00 3.205E-06 1.360 +23 -3.2458300521E+00 2.171E-06 1.356 +24 -3.2458300520E+00 2.279E-06 1.351 +25 -3.2458300521E+00 2.232E-06 1.338 +26 -3.2458300521E+00 1.897E-06 1.358 +27 -3.2458300521E+00 6.407E-07 1.335 +28 -3.2458300520E+00 4.583E-07 1.345 +Total number of SCF: 28 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461185516E+00 (Ha/atom) -Total free energy : -1.0387579365E+02 (Ha) -Band structure energy : 4.4429156743E+00 (Ha) -Exchange correlation energy : -4.1745492641E+01 (Ha) -Self and correction energy : -1.6501175676E+02 (Ha) --Entropy*kb*T : -2.4745101330E-02 (Ha) -Fermi level : 1.9816330908E-01 (Ha) -RMS force : 1.3263430648E-02 (Ha/Bohr) -Maximum force : 2.6870513145E-02 (Ha/Bohr) -Time for force calculation : 0.054 (sec) -Pressure : 8.4126053965E-01 (GPa) -Maximum stress : 2.4739868637E+00 (GPa) -Time for stress calculation : 0.098 (sec) -MD step time : 3.514 (sec) +Free energy per atom : -3.2458300520E+00 (Ha/atom) +Total free energy : -1.0386656166E+02 (Ha) +Band structure energy : 5.1414270545E+00 (Ha) +Exchange correlation energy : -4.1881294939E+01 (Ha) +Self and correction energy : -1.6501201618E+02 (Ha) +-Entropy*kb*T : -2.9756567977E-02 (Ha) +Fermi level : 2.0509967938E-01 (Ha) +RMS force : 1.2175540320E-02 (Ha/Bohr) +Maximum force : 2.3705088748E-02 (Ha/Bohr) +Time for force calculation : 0.128 (sec) +Pressure : 1.6248248102E+00 (GPa) +Maximum stress : 3.4766507520E+00 (GPa) +Time for stress calculation : 0.250 (sec) +MD step time : 44.698 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3426707392451 15.3426707392451 15.3426707392451 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.2274021817417 15.2274021817417 15.2274021817417 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.306853 (Bohr) +Mesh spacing : 0.203032 (Bohr) =================================================================== - Self Consistent Field (SCF#31) + Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462196308E+00 1.451E-02 0.146 -2 -3.2461528473E+00 5.005E-03 0.137 -3 -3.2461498165E+00 1.790E-03 0.139 -4 -3.2461493149E+00 8.217E-04 0.137 -5 -3.2461491748E+00 1.014E-04 0.135 -6 -3.2461491734E+00 2.620E-05 0.132 -7 -3.2461491718E+00 8.740E-06 0.129 -8 -3.2461491736E+00 3.340E-06 0.127 -9 -3.2461491726E+00 1.045E-06 0.129 -10 -3.2461491729E+00 3.450E-07 0.125 +1 -3.2459392118E+00 1.434E-02 1.465 +2 -3.2458776820E+00 5.831E-03 1.451 +3 -3.2458730069E+00 2.438E-03 1.428 +4 -3.2458718426E+00 8.087E-04 1.426 +5 -3.2458717115E+00 1.108E-04 1.391 +6 -3.2458717096E+00 2.301E-05 1.394 +7 -3.2458717083E+00 1.105E-05 1.401 +8 -3.2458717097E+00 3.684E-06 1.361 +9 -3.2458717089E+00 1.303E-06 1.361 +10 -3.2458717091E+00 3.387E-07 1.329 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461491729E+00 (Ha/atom) -Total free energy : -1.0387677353E+02 (Ha) -Band structure energy : 4.3352919496E+00 (Ha) -Exchange correlation energy : -4.1721791269E+01 (Ha) -Self and correction energy : -1.6501175039E+02 (Ha) --Entropy*kb*T : -2.4364568277E-02 (Ha) -Fermi level : 1.9705647038E-01 (Ha) -RMS force : 1.3319639156E-02 (Ha/Bohr) -Maximum force : 2.7238362918E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 6.9170912408E-01 (GPa) -Maximum stress : 2.2928032066E+00 (GPa) -Time for stress calculation : 0.086 (sec) -MD step time : 1.528 (sec) +Free energy per atom : -3.2458717091E+00 (Ha/atom) +Total free energy : -1.0386789469E+02 (Ha) +Band structure energy : 5.0364043046E+00 (Ha) +Exchange correlation energy : -4.1854327342E+01 (Ha) +Self and correction energy : -1.6501201165E+02 (Ha) +-Entropy*kb*T : -2.9083198826E-02 (Ha) +Fermi level : 2.0401182803E-01 (Ha) +RMS force : 1.2324348836E-02 (Ha/Bohr) +Maximum force : 2.4047203390E-02 (Ha/Bohr) +Time for force calculation : 0.127 (sec) +Pressure : 1.4285870033E+00 (GPa) +Maximum stress : 3.2275270915E+00 (GPa) +Time for stress calculation : 0.248 (sec) +MD step time : 14.582 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.361480701113 15.361480701113 15.361480701113 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.2466719268707 15.2466719268707 15.2466719268707 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.30723 (Bohr) +Mesh spacing : 0.203289 (Bohr) =================================================================== - Self Consistent Field (SCF#32) + Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462485229E+00 1.455E-02 0.153 -2 -3.2461812183E+00 4.940E-03 0.136 -3 -3.2461783114E+00 1.712E-03 0.138 -4 -3.2461778766E+00 8.167E-04 0.137 -5 -3.2461777383E+00 1.026E-04 0.136 -6 -3.2461777369E+00 2.691E-05 0.130 -7 -3.2461777352E+00 8.745E-06 0.129 -8 -3.2461777371E+00 3.296E-06 0.128 -9 -3.2461777356E+00 1.026E-06 0.148 -10 -3.2461777363E+00 3.613E-07 0.133 +1 -3.2459795629E+00 1.434E-02 1.468 +2 -3.2459174488E+00 5.691E-03 1.465 +3 -3.2459131007E+00 2.362E-03 1.446 +4 -3.2459120251E+00 8.085E-04 1.417 +5 -3.2459118940E+00 1.081E-04 1.429 +6 -3.2459118922E+00 2.251E-05 1.401 +7 -3.2459118909E+00 1.026E-05 1.419 +8 -3.2459118923E+00 3.607E-06 1.348 +9 -3.2459118915E+00 1.329E-06 1.420 +10 -3.2459118918E+00 3.537E-07 1.389 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461777363E+00 (Ha/atom) -Total free energy : -1.0387768756E+02 (Ha) -Band structure energy : 4.2267449659E+00 (Ha) -Exchange correlation energy : -4.1698152759E+01 (Ha) -Self and correction energy : -1.6501174359E+02 (Ha) --Entropy*kb*T : -2.4033079465E-02 (Ha) -Fermi level : 1.9593673444E-01 (Ha) -RMS force : 1.3368215470E-02 (Ha/Bohr) -Maximum force : 2.7562288854E-02 (Ha/Bohr) -Time for force calculation : 0.051 (sec) -Pressure : 5.4617759462E-01 (GPa) -Maximum stress : 2.1163149961E+00 (GPa) -Time for stress calculation : 0.086 (sec) -MD step time : 1.563 (sec) +Free energy per atom : -3.2459118918E+00 (Ha/atom) +Total free energy : -1.0386918054E+02 (Ha) +Band structure energy : 4.9286182930E+00 (Ha) +Exchange correlation energy : -4.1826842761E+01 (Ha) +Self and correction energy : -1.6501200753E+02 (Ha) +-Entropy*kb*T : -2.8437043288E-02 (Ha) +Fermi level : 2.0289697402E-01 (Ha) +RMS force : 1.2461679753E-02 (Ha/Bohr) +Maximum force : 2.4467497370E-02 (Ha/Bohr) +Time for force calculation : 0.127 (sec) +Pressure : 1.2289407179E+00 (GPa) +Maximum stress : 2.9793397170E+00 (GPa) +Time for stress calculation : 0.245 (sec) +MD step time : 14.792 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3804233205384 15.3804233205384 15.3804233205384 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.2663923851289 15.2663923851289 15.2663923851289 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.307608 (Bohr) +Mesh spacing : 0.203552 (Bohr) =================================================================== - Self Consistent Field (SCF#33) + Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462026628E+00 1.088E-03 0.140 -2 -3.2462040963E+00 2.184E-04 0.130 -3 -3.2462041375E+00 8.900E-05 0.220 -4 -3.2462041413E+00 3.472E-05 0.130 -5 -3.2462041420E+00 1.699E-05 0.134 -6 -3.2462041421E+00 7.393E-06 0.136 -7 -3.2462041423E+00 2.768E-06 0.127 -8 -3.2462041424E+00 6.776E-07 0.127 -9 -3.2462041423E+00 3.087E-07 0.125 +1 -3.2459463541E+00 1.825E-03 1.454 +2 -3.2459501909E+00 2.610E-04 1.418 +3 -3.2459502609E+00 1.141E-04 1.466 +4 -3.2459502676E+00 4.601E-05 1.448 +5 -3.2459502684E+00 2.784E-05 1.409 +6 -3.2459502687E+00 8.918E-06 1.426 +7 -3.2459502691E+00 3.668E-06 1.405 +8 -3.2459502691E+00 1.020E-06 1.366 +9 -3.2459502690E+00 4.302E-07 1.411 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462041423E+00 (Ha/atom) -Total free energy : -1.0387853255E+02 (Ha) -Band structure energy : 4.1174888761E+00 (Ha) -Exchange correlation energy : -4.1674643362E+01 (Ha) -Self and correction energy : -1.6501173641E+02 (Ha) --Entropy*kb*T : -2.3752622657E-02 (Ha) -Fermi level : 1.9480589222E-01 (Ha) -RMS force : 1.3410238063E-02 (Ha/Bohr) -Maximum force : 2.7840558457E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 4.0553881347E-01 (GPa) -Maximum stress : 1.9448701209E+00 (GPa) -Time for stress calculation : 0.086 (sec) -MD step time : 1.466 (sec) +Free energy per atom : -3.2459502690E+00 (Ha/atom) +Total free energy : -1.0387040861E+02 (Ha) +Band structure energy : 4.8183677864E+00 (Ha) +Exchange correlation energy : -4.1798945105E+01 (Ha) +Self and correction energy : -1.6501200396E+02 (Ha) +-Entropy*kb*T : -2.7820508841E-02 (Ha) +Fermi level : 2.0175744881E-01 (Ha) +RMS force : 1.2587455134E-02 (Ha/Bohr) +Maximum force : 2.4856144958E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 1.0273532770E+00 (GPa) +Maximum stress : 2.7334444010E+00 (GPa) +Time for stress calculation : 0.239 (sec) +MD step time : 13.371 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.399454401535 15.399454401535 15.399454401535 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.2865134460577 15.2865134460577 15.2865134460577 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.307989 (Bohr) +Mesh spacing : 0.20382 (Bohr) =================================================================== - Self Consistent Field (SCF#34) + Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462258306E+00 1.863E-03 0.143 -2 -3.2462284370E+00 2.306E-04 0.134 -3 -3.2462284814E+00 1.002E-04 0.131 -4 -3.2462284842E+00 3.927E-05 0.133 -5 -3.2462284847E+00 2.156E-05 0.103 -6 -3.2462284847E+00 6.097E-06 0.122 -7 -3.2462284850E+00 2.768E-06 0.129 -8 -3.2462284850E+00 9.505E-07 0.123 -9 -3.2462284849E+00 2.650E-07 0.130 +1 -3.2459825317E+00 1.845E-03 1.397 +2 -3.2459864545E+00 2.741E-04 1.406 +3 -3.2459865261E+00 1.304E-04 1.470 +4 -3.2459865308E+00 5.916E-05 1.415 +5 -3.2459865317E+00 3.050E-05 1.426 +6 -3.2459865323E+00 6.412E-06 1.421 +7 -3.2459865326E+00 4.047E-06 1.401 +8 -3.2459865325E+00 1.435E-06 1.385 +9 -3.2459865321E+00 4.812E-07 1.413 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462284849E+00 (Ha/atom) -Total free energy : -1.0387931152E+02 (Ha) -Band structure energy : 4.0077602774E+00 (Ha) -Exchange correlation energy : -4.1651347226E+01 (Ha) -Self and correction energy : -1.6501172928E+02 (Ha) --Entropy*kb*T : -2.3524341000E-02 (Ha) -Fermi level : 1.9366613286E-01 (Ha) -RMS force : 1.3446800739E-02 (Ha/Bohr) -Maximum force : 2.8071715314E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 2.7073220393E-01 (GPa) -Maximum stress : 1.7788573122E+00 (GPa) -Time for stress calculation : 0.089 (sec) -MD step time : 2.159 (sec) +Free energy per atom : -3.2459865321E+00 (Ha/atom) +Total free energy : -1.0387156903E+02 (Ha) +Band structure energy : 4.7059398487E+00 (Ha) +Exchange correlation energy : -4.1770731415E+01 (Ha) +Self and correction energy : -1.6501200044E+02 (Ha) +-Entropy*kb*T : -2.7236343143E-02 (Ha) +Fermi level : 2.0059539845E-01 (Ha) +RMS force : 1.2701459022E-02 (Ha/Bohr) +Maximum force : 2.5213117317E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 8.2522622945E-01 (GPa) +Maximum stress : 2.4910520250E+00 (GPa) +Time for stress calculation : 0.239 (sec) +MD step time : 13.339 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4185297446259 15.4185297446259 15.4185297446259 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.3069900700242 15.3069900700242 15.3069900700242 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.308371 (Bohr) +Mesh spacing : 0.204093 (Bohr) =================================================================== - Self Consistent Field (SCF#35) + Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462482756E+00 1.856E-03 0.143 -2 -3.2462508729E+00 2.274E-04 0.131 -3 -3.2462509170E+00 9.549E-05 0.102 -4 -3.2462509211E+00 3.530E-05 0.122 -5 -3.2462509215E+00 1.733E-05 0.126 -6 -3.2462509216E+00 6.930E-06 0.125 -7 -3.2462509220E+00 2.700E-06 0.123 -8 -3.2462509219E+00 7.427E-07 0.123 -9 -3.2462509221E+00 2.940E-07 0.124 -Total number of SCF: 9 +1 -3.2525372635E+00 9.621E-01 1.504 +2 -3.2461891933E+00 6.296E-02 1.478 +3 -3.2461625596E+00 2.862E-02 1.450 +4 -3.2460542200E+00 1.319E-02 1.495 +5 -3.2460211530E+00 2.590E-03 1.440 +6 -3.2460203939E+00 8.958E-04 1.441 +7 -3.2460203463E+00 2.671E-04 1.433 +8 -3.2460203645E+00 9.196E-05 1.426 +9 -3.2460203717E+00 2.924E-05 1.411 +10 -3.2460203753E+00 1.255E-05 1.396 +11 -3.2460203756E+00 6.382E-06 1.405 +12 -3.2460203760E+00 2.334E-06 1.390 +13 -3.2460203764E+00 5.217E-07 1.375 +14 -3.2460203761E+00 1.370E-06 1.380 +15 -3.2460203764E+00 8.310E-07 1.380 +16 -3.2460203763E+00 6.619E-07 1.379 +17 -3.2460203764E+00 6.400E-07 1.395 +18 -3.2460203765E+00 5.037E-07 1.371 +19 -3.2460203765E+00 5.926E-07 1.328 +20 -3.2460203763E+00 5.820E-07 1.378 +21 -3.2460203765E+00 5.812E-07 1.336 +22 -3.2460203766E+00 5.046E-07 1.370 +23 -3.2460203763E+00 1.583E-07 1.343 +Total number of SCF: 23 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462509221E+00 (Ha/atom) -Total free energy : -1.0388002951E+02 (Ha) -Band structure energy : 3.8977853494E+00 (Ha) -Exchange correlation energy : -4.1628347358E+01 (Ha) -Self and correction energy : -1.6501172237E+02 (Ha) --Entropy*kb*T : -2.3348534766E-02 (Ha) -Fermi level : 1.9251972028E-01 (Ha) -RMS force : 1.3479249429E-02 (Ha/Bohr) -Maximum force : 2.8538599095E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 1.4259414110E-01 (GPa) -Maximum stress : 1.6315602025E+00 (GPa) -Time for stress calculation : 0.087 (sec) -MD step time : 2.918 (sec) +Free energy per atom : -3.2460203763E+00 (Ha/atom) +Total free energy : -1.0387265204E+02 (Ha) +Band structure energy : 4.5915983111E+00 (Ha) +Exchange correlation energy : -4.1742286856E+01 (Ha) +Self and correction energy : -1.6501199664E+02 (Ha) +-Entropy*kb*T : -2.6687595347E-02 (Ha) +Fermi level : 1.9941271174E-01 (Ha) +RMS force : 1.2803975267E-02 (Ha/Bohr) +Maximum force : 2.5538238893E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 6.2383943594E-01 (GPa) +Maximum stress : 2.2531249136E+00 (GPa) +Time for stress calculation : 0.238 (sec) +MD step time : 32.934 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4376148879652 15.4376148879652 15.4376148879652 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.3277799444079 15.3277799444079 15.3277799444079 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.308752 (Bohr) +Mesh spacing : 0.20437 (Bohr) =================================================================== - Self Consistent Field (SCF#36) + Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462688058E+00 1.863E-03 0.139 -2 -3.2462714397E+00 2.349E-04 0.134 -3 -3.2462714833E+00 9.663E-05 0.133 -4 -3.2462714872E+00 3.532E-05 0.137 -5 -3.2462714878E+00 1.684E-05 0.133 -6 -3.2462714880E+00 7.018E-06 0.133 -7 -3.2462714883E+00 2.742E-06 0.134 -8 -3.2462714882E+00 7.662E-07 0.128 -9 -3.2462714884E+00 2.946E-07 0.126 +1 -3.2460493408E+00 1.176E-03 1.427 +2 -3.2460515349E+00 2.749E-04 1.386 +3 -3.2460516027E+00 1.079E-04 1.405 +4 -3.2460516097E+00 4.243E-05 1.397 +5 -3.2460516110E+00 1.360E-05 1.380 +6 -3.2460516115E+00 7.733E-06 1.363 +7 -3.2460516120E+00 3.867E-06 1.354 +8 -3.2460516120E+00 1.046E-06 1.371 +9 -3.2460516116E+00 2.798E-07 1.354 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462714884E+00 (Ha/atom) -Total free energy : -1.0388068763E+02 (Ha) -Band structure energy : 3.7877582420E+00 (Ha) -Exchange correlation energy : -4.1605707157E+01 (Ha) -Self and correction energy : -1.6501171584E+02 (Ha) --Entropy*kb*T : -2.3224841099E-02 (Ha) -Fermi level : 1.9136868401E-01 (Ha) -RMS force : 1.3509132290E-02 (Ha/Bohr) -Maximum force : 2.9069373243E-02 (Ha/Bohr) -Time for force calculation : 0.052 (sec) -Pressure : 2.1755722878E-02 (GPa) -Maximum stress : 1.6436195738E+00 (GPa) -Time for stress calculation : 0.083 (sec) -MD step time : 1.385 (sec) +Free energy per atom : -3.2460516116E+00 (Ha/atom) +Total free energy : -1.0387365157E+02 (Ha) +Band structure energy : 4.4755903449E+00 (Ha) +Exchange correlation energy : -4.1713689494E+01 (Ha) +Self and correction energy : -1.6501199246E+02 (Ha) +-Entropy*kb*T : -2.6177507602E-02 (Ha) +Fermi level : 1.9821111870E-01 (Ha) +RMS force : 1.2895485282E-02 (Ha/Bohr) +Maximum force : 2.5830869669E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 4.2431374018E-01 (GPa) +Maximum stress : 2.0203484146E+00 (GPa) +Time for stress calculation : 0.238 (sec) +MD step time : 13.023 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566881472941 15.4566881472941 15.4566881472941 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.3488390512027 15.3488390512027 15.3488390512027 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.309134 (Bohr) +Mesh spacing : 0.204651 (Bohr) =================================================================== - Self Consistent Field (SCF#37) + Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462875547E+00 1.882E-03 0.137 -2 -3.2462902525E+00 2.472E-04 0.130 -3 -3.2462902967E+00 1.070E-04 0.135 -4 -3.2462902993E+00 3.948E-05 0.133 -5 -3.2462902998E+00 1.966E-05 0.129 -6 -3.2462902999E+00 6.138E-06 0.131 -7 -3.2462903000E+00 3.042E-06 0.130 -8 -3.2462903002E+00 1.045E-06 0.123 -9 -3.2462903000E+00 2.739E-07 0.128 +1 -3.2460779156E+00 1.157E-03 1.405 +2 -3.2460801283E+00 2.712E-04 1.385 +3 -3.2460801972E+00 1.097E-04 1.416 +4 -3.2460802042E+00 4.518E-05 1.386 +5 -3.2460802051E+00 2.316E-05 1.393 +6 -3.2460802058E+00 9.361E-06 1.318 +7 -3.2460802061E+00 3.970E-06 1.374 +8 -3.2460802063E+00 9.115E-07 1.356 +9 -3.2460802063E+00 4.156E-07 1.352 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462903000E+00 (Ha/atom) -Total free energy : -1.0388128960E+02 (Ha) -Band structure energy : 3.6778183256E+00 (Ha) -Exchange correlation energy : -4.1583460155E+01 (Ha) -Self and correction energy : -1.6501170990E+02 (Ha) --Entropy*kb*T : -2.3152177047E-02 (Ha) -Fermi level : 1.9021458186E-01 (Ha) -RMS force : 1.3537974794E-02 (Ha/Bohr) -Maximum force : 2.9557832141E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -9.1495140231E-02 (GPa) -Maximum stress : 1.6532547062E+00 (GPa) -Time for stress calculation : 0.083 (sec) -MD step time : 1.370 (sec) +Free energy per atom : -3.2460802063E+00 (Ha/atom) +Total free energy : -1.0387456660E+02 (Ha) +Band structure energy : 4.3581686981E+00 (Ha) +Exchange correlation energy : -4.1685021351E+01 (Ha) +Self and correction energy : -1.6501198792E+02 (Ha) +-Entropy*kb*T : -2.5709340758E-02 (Ha) +Fermi level : 1.9699243689E-01 (Ha) +RMS force : 1.2976360606E-02 (Ha/Bohr) +Maximum force : 2.6091449268E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 2.2782399425E-01 (GPa) +Maximum stress : 1.7934641665E+00 (GPa) +Time for stress calculation : 0.238 (sec) +MD step time : 13.041 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4757345260545 15.4757345260545 15.4757345260545 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.3701191882507 15.3701191882507 15.3701191882507 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.309515 (Bohr) +Mesh spacing : 0.204935 (Bohr) =================================================================== - Self Consistent Field (SCF#38) + Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463048626E+00 1.877E-03 0.139 -2 -3.2463075835E+00 2.262E-04 0.130 -3 -3.2463076283E+00 9.394E-05 0.129 -4 -3.2463076322E+00 3.358E-05 0.133 -5 -3.2463076328E+00 1.115E-05 0.130 -6 -3.2463076329E+00 5.381E-06 0.133 -7 -3.2463076337E+00 2.558E-06 0.131 -8 -3.2463076333E+00 6.948E-07 0.124 -9 -3.2463076335E+00 2.840E-07 0.129 +1 -3.2461018922E+00 1.903E-03 1.412 +2 -3.2461061211E+00 2.739E-04 1.435 +3 -3.2461061920E+00 1.178E-04 1.381 +4 -3.2461061985E+00 4.686E-05 1.425 +5 -3.2461061992E+00 2.679E-05 1.389 +6 -3.2461061999E+00 8.680E-06 1.411 +7 -3.2461062001E+00 3.832E-06 1.369 +8 -3.2461062003E+00 9.869E-07 1.357 +9 -3.2461062002E+00 3.869E-07 1.343 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463076335E+00 (Ha/atom) -Total free energy : -1.0388184427E+02 (Ha) -Band structure energy : 3.5680706435E+00 (Ha) -Exchange correlation energy : -4.1561624266E+01 (Ha) -Self and correction energy : -1.6501170464E+02 (Ha) --Entropy*kb*T : -2.3128519757E-02 (Ha) -Fermi level : 1.8905884717E-01 (Ha) -RMS force : 1.3567215495E-02 (Ha/Bohr) -Maximum force : 3.0001314471E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -1.9713627212E-01 (GPa) -Maximum stress : 1.6605532588E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.367 (sec) +Free energy per atom : -3.2461062002E+00 (Ha/atom) +Total free energy : -1.0387539841E+02 (Ha) +Band structure energy : 4.2395985357E+00 (Ha) +Exchange correlation energy : -4.1656372378E+01 (Ha) +Self and correction energy : -1.6501198334E+02 (Ha) +-Entropy*kb*T : -2.5286237160E-02 (Ha) +Fermi level : 1.9575870381E-01 (Ha) +RMS force : 1.3047325514E-02 (Ha/Bohr) +Maximum force : 2.6319421457E-02 (Ha/Bohr) +Time for force calculation : 0.124 (sec) +Pressure : 3.5504756102E-02 (GPa) +Maximum stress : 1.8154231491E+00 (GPa) +Time for stress calculation : 0.239 (sec) +MD step time : 13.088 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4947357134871 15.4947357134871 15.4947357134871 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.3915698528554 15.3915698528554 15.3915698528554 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.309895 (Bohr) +Mesh spacing : 0.205221 (Bohr) =================================================================== - Self Consistent Field (SCF#39) + Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463208982E+00 1.872E-03 0.139 -2 -3.2463236206E+00 2.515E-04 0.135 -3 -3.2463236653E+00 1.172E-04 0.134 -4 -3.2463236673E+00 4.426E-05 0.128 -5 -3.2463236677E+00 2.081E-05 0.134 -6 -3.2463236677E+00 4.752E-06 0.129 -7 -3.2463236679E+00 2.813E-06 0.132 -8 -3.2463236677E+00 1.080E-06 0.129 -9 -3.2463236679E+00 2.935E-07 0.130 +1 -3.2461253180E+00 1.921E-03 1.427 +2 -3.2461296251E+00 2.722E-04 1.426 +3 -3.2461296968E+00 1.171E-04 1.441 +4 -3.2461297036E+00 4.578E-05 1.378 +5 -3.2461297046E+00 2.338E-05 1.390 +6 -3.2461297049E+00 8.945E-06 1.390 +7 -3.2461297056E+00 3.923E-06 1.397 +8 -3.2461297055E+00 1.004E-06 1.380 +9 -3.2461297053E+00 4.117E-07 1.387 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463236679E+00 (Ha/atom) -Total free energy : -1.0388235737E+02 (Ha) -Band structure energy : 3.4586316443E+00 (Ha) -Exchange correlation energy : -4.1540224994E+01 (Ha) -Self and correction energy : -1.6501169965E+02 (Ha) --Entropy*kb*T : -2.3150881461E-02 (Ha) -Fermi level : 1.8790324749E-01 (Ha) -RMS force : 1.3598296915E-02 (Ha/Bohr) -Maximum force : 3.0397662611E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -2.9509087057E-01 (GPa) -Maximum stress : 1.6656384166E+00 (GPa) -Time for stress calculation : 0.082 (sec) -MD step time : 1.380 (sec) +Free energy per atom : -3.2461297053E+00 (Ha/atom) +Total free energy : -1.0387615057E+02 (Ha) +Band structure energy : 4.1201493017E+00 (Ha) +Exchange correlation energy : -4.1627836279E+01 (Ha) +Self and correction energy : -1.6501197907E+02 (Ha) +-Entropy*kb*T : -2.4911058730E-02 (Ha) +Fermi level : 1.9451205793E-01 (Ha) +RMS force : 1.3109176580E-02 (Ha/Bohr) +Maximum force : 2.6514457234E-02 (Ha/Bohr) +Time for force calculation : 0.121 (sec) +Pressure : -1.5152832605E-01 (GPa) +Maximum stress : 1.9010381196E+00 (GPa) +Time for stress calculation : 0.232 (sec) +MD step time : 13.179 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.51366451106 15.51366451106 15.51366451106 -CHEB_DEGREE: 25 +LATVEC_SCALE: 15.4131432377776 15.4131432377776 15.4131432377776 +CHEB_DEGREE: 35 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.310273 (Bohr) +Mesh spacing : 0.205509 (Bohr) =================================================================== - Self Consistent Field (SCF#40) + Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463357407E+00 1.881E-03 0.138 -2 -3.2463384471E+00 2.667E-04 0.131 -3 -3.2463384917E+00 1.317E-04 0.129 -4 -3.2463384923E+00 4.799E-05 0.131 -5 -3.2463384931E+00 1.949E-05 0.131 -6 -3.2463384928E+00 4.761E-06 0.124 -7 -3.2463384933E+00 2.842E-06 0.126 -8 -3.2463384931E+00 1.157E-06 0.134 -9 -3.2463384929E+00 3.246E-07 0.123 +1 -3.2461464472E+00 1.932E-03 1.426 +2 -3.2461508465E+00 2.823E-04 1.433 +3 -3.2461509185E+00 1.245E-04 1.412 +4 -3.2461509242E+00 5.095E-05 1.391 +5 -3.2461509250E+00 2.837E-05 1.407 +6 -3.2461509258E+00 7.422E-06 1.367 +7 -3.2461509258E+00 3.919E-06 1.414 +8 -3.2461509260E+00 1.150E-06 1.386 +9 -3.2461509257E+00 3.754E-07 1.360 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463384929E+00 (Ha/atom) -Total free energy : -1.0388283177E+02 (Ha) -Band structure energy : 3.3496451230E+00 (Ha) -Exchange correlation energy : -4.1519306381E+01 (Ha) -Self and correction energy : -1.6501169530E+02 (Ha) --Entropy*kb*T : -2.3215208889E-02 (Ha) -Fermi level : 1.8675014342E-01 (Ha) -RMS force : 1.3632538273E-02 (Ha/Bohr) -Maximum force : 3.0745965048E-02 (Ha/Bohr) -Time for force calculation : 0.050 (sec) -Pressure : -3.8515418103E-01 (GPa) -Maximum stress : 1.6687139585E+00 (GPa) -Time for stress calculation : 0.083 (sec) -MD step time : 1.364 (sec) +Free energy per atom : -3.2461509257E+00 (Ha/atom) +Total free energy : -1.0387682962E+02 (Ha) +Band structure energy : 4.0000742925E+00 (Ha) +Exchange correlation energy : -4.1599501030E+01 (Ha) +Self and correction energy : -1.6501197517E+02 (Ha) +-Entropy*kb*T : -2.4586290997E-02 (Ha) +Fermi level : 1.9325451517E-01 (Ha) +RMS force : 1.3162807591E-02 (Ha/Bohr) +Maximum force : 2.6675845819E-02 (Ha/Bohr) +Time for force calculation : 0.118 (sec) +Pressure : -3.3211678799E-01 (GPa) +Maximum stress : 1.9889295506E+00 (GPa) +Time for stress calculation : 0.224 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 20.183 sec +Total walltime : 199.540 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.restart b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.restart index 3923abee..f68613cb 100644 --- a/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.restart +++ b/tests/Al16Si16_NPTNP_restart/high_accuracy/Al16Si16_NPTNP_restart.restart @@ -1,81 +1,132 @@ -:MDSTEP: 30 +:MDSTEP: 20 :R(Bohr): - 3.6120769897E-01 3.9317085167E-01 2.2867950980E-01 - 3.8877728998E+00 1.5292220902E+01 4.0899701582E+00 - 7.9696114472E+00 1.5135939674E+01 1.1097530692E-01 - 1.1340682528E+01 1.5296028161E+01 3.6197149122E+00 - 1.4993872519E-01 7.8947833331E+00 1.5301177253E+01 - 3.7258402024E+00 7.8911692518E+00 3.7988950316E+00 - 7.2637456045E+00 7.3964699750E+00 1.5150052913E-01 - 1.1504919160E+01 7.7623127682E+00 4.0247713665E+00 - 5.6082198546E-01 1.5120364182E+01 7.7222062190E+00 - 3.6330380446E+00 3.2134592392E-02 1.1200392685E+01 - 7.6769658828E+00 4.9152500503E-02 7.7898526685E+00 - 1.1558111670E+01 1.5125284029E+01 1.1727978355E+01 - 2.9069358211E-01 7.6817226886E+00 7.8612199041E+00 - 4.2171723953E+00 7.8648785205E+00 1.1457650079E+01 - 7.3034647061E+00 7.9858402672E+00 7.5154678782E+00 - 1.1506356288E+01 7.2480914413E+00 1.1463274360E+01 - 9.2351350990E-02 3.9220706584E+00 3.9277178144E+00 - 3.7104661706E+00 3.8592521142E+00 1.0696516851E-02 - 7.8256576260E+00 3.6238907533E+00 3.4063802372E+00 - 1.1344321889E+01 3.8024412073E+00 1.5164036487E+01 - 3.3509794581E-01 1.1399163620E+01 3.9089049236E+00 - 3.6067147244E+00 1.1538774284E+01 4.9390855581E-01 - 7.8238447845E+00 1.1670810029E+01 3.8375755438E+00 - 1.1017574921E+01 1.1480651023E+01 7.5921931343E-02 - 1.4248082818E-01 3.6977067482E+00 1.1213275946E+01 - 3.8086687480E+00 3.6877017157E+00 7.9525271672E+00 - 7.9090209069E+00 3.7600974033E+00 1.1512603725E+01 - 1.1338447542E+01 3.9571005515E+00 7.8096128199E+00 - 3.0199738312E-01 1.1500733191E+01 1.1483221375E+01 - 3.6777605257E+00 1.1218705341E+01 7.8193731285E+00 - 7.8382874678E+00 1.1721475531E+01 1.1683617103E+01 - 1.1602978167E+01 1.1508310339E+01 7.8150444651E+00 + 3.7827678095E-01 2.7577317121E-01 1.5858841243E-01 + 3.8307092758E+00 1.5185075920E+01 3.9858789816E+00 + 7.8281950745E+00 1.5075590422E+01 1.7580512791E-01 + 1.1293584727E+01 1.5189817555E+01 3.6484629030E+00 + 1.0423254155E-01 7.7714209934E+00 1.5193223522E+01 + 3.7323504950E+00 7.7628577620E+00 3.7785006822E+00 + 7.3195779770E+00 7.4172989322E+00 1.0272035466E-01 + 1.1415408068E+01 7.6740588015E+00 3.9386119308E+00 + 5.3218152134E-01 1.5066872252E+01 7.6521167923E+00 + 3.6533494467E+00 2.2809980133E-02 1.1191648009E+01 + 7.6123834266E+00 3.4814175792E-02 7.7854454836E+00 + 1.1446113810E+01 1.5069497216E+01 1.1568706253E+01 + 2.0151606134E-01 7.6160152243E+00 7.7413474673E+00 + 4.0758640745E+00 7.7500310576E+00 1.1381970516E+01 + 7.3498146660E+00 7.8332129497E+00 7.5016316543E+00 + 1.1418802929E+01 7.3199554066E+00 1.1383882257E+01 + 5.8171533604E-02 3.8679323084E+00 3.8703840200E+00 + 3.7228341056E+00 3.8211981505E+00 1.5203912179E+01 + 7.7131780041E+00 3.6604663633E+00 3.5227608437E+00 + 1.1318248080E+01 3.7739798741E+00 1.5097588160E+01 + 3.0427805990E-01 1.1343323341E+01 3.8578526588E+00 + 3.6496386977E+00 1.1438862024E+01 4.8044956361E-01 + 7.7088052967E+00 1.1530637893E+01 3.8254282582E+00 + 1.1100483209E+01 1.1393824361E+01 4.2438955812E-02 + 9.5032872030E-02 3.7068366927E+00 1.1223535356E+01 + 3.7964592693E+00 3.7032500767E+00 7.7924350678E+00 + 7.7618551619E+00 3.7506323701E+00 1.1425026861E+01 + 1.1301612855E+01 3.8912710805E+00 7.6992345023E+00 + 2.8982660840E-01 1.1408931344E+01 1.1414781652E+01 + 3.7184028262E+00 1.1216161807E+01 7.8656691969E+00 + 7.7072060211E+00 1.1564860043E+01 1.1550325002E+01 + 1.1489801633E+01 1.1416912387E+01 7.6961435808E+00 :V(Bohr/atu): - -9.1529388369E-05 4.9937895022E-04 3.0227568680E-04 - 1.4522732637E-04 -3.5091176190E-05 3.1482675405E-04 - 3.2913872033E-04 -2.2984177783E-04 -3.0647417203E-04 - -1.5203444819E-04 -4.2547139390E-05 -2.3112073250E-04 - 1.9470432371E-04 2.7192298691E-04 -3.3206997879E-05 - -1.6096894699E-04 3.0958107476E-04 -3.4857064423E-05 - -4.7128991859E-04 -3.3172117415E-04 2.1219609575E-04 - 1.3526893442E-05 1.3517967390E-04 2.4772134530E-04 - 6.2379064867E-05 -2.6928657145E-04 3.4942101255E-05 - -1.8391317213E-04 3.3170015120E-05 -3.0312471259E-04 - 3.3464241271E-05 6.2943162925E-05 -2.3647055374E-04 - 1.2554901624E-04 -2.5830542977E-04 3.1200071857E-04 - 3.7935707751E-04 3.9473550246E-05 2.7117899474E-04 - 4.7667016416E-04 2.3700699101E-04 -4.3290006885E-05 - -4.3148896368E-04 3.9986709812E-04 -1.9313325110E-04 - 1.2646696361E-06 -5.6406220843E-04 -2.5664324187E-05 - 1.6808253647E-04 1.0601069167E-04 1.1870001333E-04 - -1.9063493691E-04 4.1476732747E-05 8.9350946697E-05 - 2.4116162714E-04 -2.9142460124E-04 -6.5864933786E-04 - -2.9741723197E-04 2.0470500794E-05 -2.0988204788E-04 - 1.6507633544E-04 -1.3971668409E-04 1.0017644346E-04 - -3.1150650482E-04 5.8485245470E-05 7.2848822450E-05 - 2.5558564490E-04 2.2920129072E-04 -1.0497049798E-04 - -7.7590596399E-04 5.0854361930E-06 1.5741260180E-04 - 2.1046518603E-04 -1.5736582854E-04 -4.4483553893E-04 - -9.3041027145E-05 -1.9373532209E-04 4.6185996582E-04 - 4.1674167033E-04 -8.0574459774E-05 -3.9934246216E-06 - -2.2054761070E-04 1.5443480548E-04 2.5103991351E-04 - 6.2898520017E-05 3.2833790569E-05 -1.0545438385E-04 - -3.5290926518E-04 -3.5722882203E-04 -4.7319045606E-04 - 3.5427447074E-04 3.0575718755E-04 1.8512657564E-04 - 1.0823043398E-04 1.8745804259E-05 2.8796819961E-04 + -8.1378416685E-05 5.3222915348E-04 3.1138565585E-04 + 9.8122282586E-05 -3.8848932974E-05 3.4832032694E-04 + 4.0758777310E-04 -2.5316104636E-04 -2.8042618044E-04 + -1.9630538506E-04 -3.7831509451E-05 -2.7550487378E-04 + 2.0602523601E-04 3.0712492603E-04 -3.2511374883E-05 + -1.4769112485E-04 3.1228317735E-04 -4.0525033086E-05 + -5.2967244970E-04 -3.5860717738E-04 2.1379166719E-04 + 1.3272312518E-05 1.3346018814E-04 2.5946426587E-04 + 1.7076354410E-04 -2.7461893992E-04 7.5130098625E-05 + -2.5076151931E-04 4.7137719585E-05 -3.8355778244E-04 + 2.4451186121E-05 6.5021855749E-05 -2.4911450288E-04 + 9.6402038255E-05 -2.6661108602E-04 3.2592322874E-04 + 4.0123722827E-04 3.0676378074E-05 2.7343785320E-04 + 5.1506092383E-04 2.6728384081E-04 -5.2278503288E-05 + -4.8410567295E-04 4.3470785775E-04 -1.9375189412E-04 + 1.0822208135E-05 -5.7189650569E-04 -3.7380540811E-05 + 1.3143693530E-04 1.1761126566E-04 1.3262031508E-04 + -1.6967368741E-04 3.9324611554E-05 4.1228862593E-05 + 2.3687014266E-04 -2.8240340058E-04 -6.1005062683E-04 + -2.2925177271E-04 -2.5615000702E-05 -2.2104371556E-04 + 8.1104798983E-05 -1.3121022414E-04 9.5079280279E-05 + -3.1733697052E-04 5.7808137416E-05 1.0150008453E-05 + 2.4383557923E-04 2.4074739599E-04 -3.6524889030E-05 + -7.0209187419E-04 -4.7233057240E-06 1.3207312005E-04 + 2.0232652110E-04 -1.7696416181E-04 -4.0055887397E-04 + -4.8814058320E-05 -1.9626782822E-04 4.2939822290E-04 + 3.6321156385E-04 -9.0979389566E-05 1.5025917690E-05 + -2.1521230156E-04 1.7122151555E-04 2.0806420218E-04 + 2.0814697032E-05 1.3280455585E-05 -4.9912039470E-05 + -2.5307609297E-04 -3.7998049727E-04 -4.7175674688E-04 + 2.8346704190E-04 3.1053870598E-04 2.2857094476E-04 + 1.2853231713E-04 2.2162710273E-05 2.4554341504E-04 +:Pm_ion: + -6.1104516878E+01 3.9963428408E+02 2.3380978445E+02 + 7.3676963950E+01 -2.9170453018E+01 2.6154287787E+02 + 3.0604495608E+02 -1.9009073978E+02 -2.1056327923E+02 + -1.4739959566E+02 -2.8406501403E+01 -2.0686802343E+02 + 1.5469792881E+02 2.3061053521E+02 -2.4411778162E+01 + -1.1089666276E+02 2.3448370537E+02 -3.0428984355E+01 + -3.9771453489E+02 -2.6926695327E+02 1.6052949994E+02 + 9.9657658295E+00 1.0021109590E+02 1.9482363087E+02 + 1.2822102331E+02 -2.0620280331E+02 5.6412849580E+01 + -1.8828900970E+02 3.5394244559E+01 -2.8800158501E+02 + 1.8359633622E+01 4.8822885034E+01 -1.8705231640E+02 + 7.2385286094E+01 -2.0018995539E+02 2.4472559485E+02 + 3.0127652989E+02 2.3033936247E+01 2.0531596210E+02 + 3.8674319550E+02 2.0069510599E+02 -3.9254298826E+01 + -3.6349986236E+02 3.2640858243E+02 -1.4548225889E+02 + 8.1260588078E+00 -4.2941926260E+02 -2.8067883106E+01 + 1.0272809190E+02 9.1922265833E+01 1.0365299437E+02 + -1.3261305974E+02 3.0735213814E+01 3.2223532720E+01 + 1.8513226688E+02 -2.2072001618E+02 -4.7680156808E+02 + -1.7917792378E+02 -2.0020096635E+01 -1.7276269470E+02 + 6.3389649372E+01 -1.0255089966E+02 7.4311783212E+01 + -2.4802329266E+02 4.5181513396E+01 7.9330136448E+00 + 1.9057629222E+02 1.8816263908E+02 -2.8547014948E+01 + -5.4873889450E+02 -3.6916273448E+00 1.0322531930E+02 + 1.5813376511E+02 -1.3831112720E+02 -3.1306762229E+02 + -3.8151947605E+01 -1.5339842981E+02 3.3560779550E+02 + 2.8387782189E+02 -7.1107402731E+01 1.1743912393E+01 + -1.6820499536E+02 1.3382280669E+02 1.6261820495E+02 + 1.6268289463E+01 1.0379699273E+01 -3.9010104471E+01 + -1.9779846568E+02 -2.9698403538E+02 -3.6871424563E+02 + 2.2155133383E+02 2.4270992513E+02 1.7864580428E+02 + 1.0045790900E+02 1.7321865672E+01 1.9191109750E+02 :NPT_NP_QMASS: 500 :NPT_NP_BMASS: 0.1 -:NPT_NP_Sv: 6.90592967649367e-05 -:NPT_NP_Pm: 0.515023200248996 0.515023200248996 0.515023200248996 -:NPT_NP_S: 1.03446317630513 -:NPT_NP_range_x_velo: 0.000740274731460232 -:NPT_NP_range_y_velo: 0.000740274731460232 -:NPT_NP_range_z_velo: 0.000740274731460232 -:LATVEC_SCALE: 15.3240291435853 15.3240291435853 15.3240291435853 +:NPT_NP_SNOSE[0]: 1.00620761463942 +:NPT_NP_SNOSE[1]: 4.28455401924522e-05 +:NPT_NP_SNOSE[2]: 1.0051388092019 +:NPT_NP_INIT_Hamiltonian: -103.682126496114 +:KE: 0.164826309647071 +:Kbaro: 0.016966784086827 +:Ubaro: 0 +:kinetic_stress: + 0.000273760628000005 -9.09750341988197e-07 3.94379926444608e-06 + -9.09750341988197e-07 0.000209936358743251 4.53803829818079e-05 + 3.94379926444608e-06 4.53803829818079e-05 0.000230612779741152 +:Pm_metric_tensor: + 0.519235811582837 0.000985634825684522 -0.00374618167460646 + 0.000985634825684522 0.502333738763968 0.000417945931660174 + -0.00374618167460646 0.000417945931660174 0.516417798251566 +:LATVEC_SCALE: 1.5208636471E+01 1.5208636471E+01 1.5208636471E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:INITIAL_ANGLES: 9.0000000000E+01 9.0000000000E+01 9.0000000000E+01 +:ROTATION_MATRIX: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :TTHRMI(K): 1120 -:TARGET_PRESSURE: 0 GPa -:NPT_NP_ini_Hamiltonian: -103.68207963937 -:TEL(K): 1120 -:TIO(K): 1122.49944988328 +:EXTERNAL_PRESSURE: 0 +:EXTERNAL_STRESS: 0 0 0 0 0 0 GPa +:TEL(K): 1.1200000000E+03 +:TIO(K): 1.1193125165E+03 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt index 24e12e06..68340fe1 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.inpt @@ -4,7 +4,7 @@ LATVEC: 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -MESH_SPACING: 0.35 +MESH_SPACING: 0.25 BC: P P P KPOINT_GRID: 1 1 1 # SPIN_TYP: 1 @@ -28,7 +28,7 @@ MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichev #TWTIME: 1400 RESTART_FLAG: 1 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0 GPa +EXTERNAL_PRESSURE: 0 GPa NPT_NP_QMASS: 500.0 NPT_NP_BMASS: 0.1 NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd index 4eef1c82..e3dd33b4 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refaimd @@ -14,12 +14,21 @@ :Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom :Desc_UEN: Internal energy. Unit=Ha/atom :Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat :Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) :Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa :Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa :Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa where N = number of particles, k = Boltzmann constant, V = volume :Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu @@ -27,1273 +36,1493 @@ :Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr -:MDSTEP: 31 -:MDTM: 1.45 + + +:MDSTEP: 21 +:MDTM: 14.26 :TWIST: 0 :TEL: 1120 -:TIO: 1122.80973922564 -:TEN: -3.2409665447E+00 -:KEN: 5.1669156018E-03 -:KENIG: 5.3335902986E-03 -:FEN: -3.2461334603E+00 -:UEN: -3.2453720689E+00 -:TSEN: -7.6139135395E-04 -:NPT_NP_HAMIL: -9.5676289410E-06 +:TIO: 1116.0887669174 +:TEN: -3.2406988499E+00 +:KEN: 5.1359872125E-03 +:KENIG: 5.3016642194E-03 +:FEN: -3.2458348371E+00 +:UEN: -3.2449047331E+00 +:TSEN: -9.3010404132E-04 +:NPT_NP_HAMIL: -8.1138360390E-04 +:SNOSE[0]: 1.0073948300E+00 +:SNOSE[1]: 5.0555337068E-05 :R: - 3.5936371586E-01 4.0594981396E-01 2.3643308065E-01 - 3.8962365243E+00 1.5309948497E+01 4.1026620789E+00 - 7.9872134552E+00 1.5148725927E+01 1.0342758668E-01 - 1.1350835325E+01 1.5313557647E+01 3.6185163765E+00 - 1.5491919386E-01 7.9110387474E+00 1.5318955918E+01 - 3.7263363548E+00 7.9084464363E+00 3.8026542393E+00 - 7.2610408492E+00 7.3973072282E+00 1.5693285903E-01 - 1.1519255610E+01 7.7751207874E+00 4.0358006184E+00 - 5.6273616587E-01 1.5132069576E+01 7.7323358670E+00 - 3.6330934084E+00 3.2935647439E-02 1.1206743093E+01 - 7.6871541436E+00 5.0782606073E-02 7.7935075609E+00 - 1.1575383701E+01 1.5137279369E+01 1.1749931007E+01 - 3.0037660875E-01 7.6920641689E+00 7.8775034502E+00 - 4.2340405515E+00 7.8802456248E+00 1.1470550643E+01 - 7.3018027805E+00 8.0053716558E+00 7.5197954119E+00 - 1.1520369305E+01 7.2429355270E+00 1.1476612336E+01 - 9.6759707672E-02 3.9294494404E+00 3.9353932665E+00 - 3.7101748459E+00 3.8649864720E+00 1.3053638210E-02 - 7.8411608184E+00 3.6210222299E+00 3.3940467961E+00 - 1.1350530526E+01 3.8077100761E+00 1.5177298720E+01 - 3.3982735553E-01 1.1409526789E+01 3.9161679922E+00 - 3.6033942353E+00 1.1554265723E+01 4.9649371218E-01 - 7.8397098155E+00 1.1690655052E+01 3.8394628635E+00 - 1.1011548264E+01 1.1494738154E+01 7.9977413561E-02 - 1.4788201151E-01 3.6983524106E+00 1.1215748997E+01 - 3.8108736668E+00 3.6873870716E+00 7.9737163561E+00 - 7.9291311499E+00 3.7626861048E+00 1.1526456704E+01 - 1.1346741091E+01 3.9656893267E+00 7.8254695536E+00 - 3.0403534434E-01 1.1515602568E+01 1.1494425197E+01 - 3.6731836615E+00 1.1223568911E+01 7.8171221628E+00 - 7.8567873810E+00 1.1743311038E+01 1.1702307133E+01 - 1.1619739252E+01 1.1522751005E+01 7.8317979269E+00 + 3.7831751173E-01 2.7557410771E-01 1.5848196464E-01 + 3.8307019399E+00 1.5185272061E+01 3.9857855576E+00 + 7.8280918133E+00 1.5075872168E+01 1.7588105057E-01 + 1.1293823858E+01 1.5190005016E+01 3.6486358936E+00 + 1.0415135073E-01 7.7713669272E+00 1.5193405045E+01 + 3.7324470235E+00 7.7628177202E+00 3.7785584209E+00 + 7.3198748184E+00 7.4175363575E+00 1.0263692809E-01 + 1.1415544017E+01 7.6740825495E+00 3.9385455216E+00 + 5.3209306376E-01 1.5067160652E+01 7.6521441620E+00 + 3.6535114566E+00 2.2793955436E-02 1.1191959258E+01 + 7.6124803332E+00 3.4779647018E-02 7.7856252630E+00 + 1.1446222187E+01 1.5069776342E+01 1.1568714357E+01 + 2.0136669992E-01 7.6160935305E+00 7.7413291235E+00 + 4.0757260493E+00 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-2.2764142510E-03 + -5.1761859615E-04 1.5471777933E-05 2.6802886982E-03 + 1.0929737563E-02 -1.3915681837E-03 -3.3196571484E-03 + -6.4348993603E-03 1.1222205163E-03 1.0634568798E-02 + 1.1502444813E-03 -4.6809227823E-03 -1.3263150226E-02 + -1.8256443911E-02 1.1396519813E-02 1.7112538137E-03 + 2.0022615146E-02 -3.4060707090E-03 2.2757860792E-03 + 6.6357850445E-04 6.2578138091E-04 1.5570655127E-02 + 1.6140391063E-03 -2.0372278403E-03 -1.5087279772E-02 + -1.7005793187E-02 8.8486778671E-04 4.9619386310E-03 + 1.1771974070E-03 3.9214886729E-03 -1.1840191478E-02 + -1.0423427886E-02 -4.0249530334E-04 6.1440373021E-03 + 1.4037021370E-02 9.8534858940E-04 -3.7415365774E-03 + -2.4165507760E-03 -3.6978532128E-03 1.1534279110E-02 + 9.5586572467E-03 5.9113184109E-03 -1.2550830589E-02 + -2.5875297385E-02 5.2228463532E-03 -2.5080760114E-03 + 1.6016198585E-02 9.7323213879E-04 -7.9950880515E-03 + -2.2855297613E-03 -1.6666080208E-03 9.6816036965E-03 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 3.6464466553E+03 +:LATVEC_SCALE: + 1.5391819256E+01 1.5391819256E+01 1.5391819256E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 1.0000000000E+00 0.0000000000E+00 + 6.1232339957E-17 6.1232339957E-17 1.0000000000E+00 :STRIO: - -1.0862350719E+00 -4.1952791388E-02 6.0157677842E-02 - -4.1952791388E-02 -6.1060582512E-01 -1.5380555866E-01 - 6.0157677842E-02 -1.5380555866E-01 -8.9380646519E-01 + 1.0592928079E+00 2.0611891556E-02 -3.1411814385E-02 + 2.0611891556E-02 7.0812395663E-01 1.6499691238E-01 + -3.1411814385E-02 1.6499691238E-01 8.8479982260E-01 :STRESS: - -8.8871620171E-01 -5.3169020725E-01 1.6694460835E+00 - -5.3169020725E-01 1.6429326163E+00 6.1947274411E-02 - 1.6694460835E+00 6.1947274411E-02 4.1875776723E-01 -:PRESIO: 8.6354912072E-01 -:PRES: -3.9099139394E-01 -:PRESIG: 8.9554558854E-01 + -1.3506232947E+00 -3.8953977294E-01 1.4286931819E+00 + -3.8953977294E-01 1.9103141013E+00 3.7114364351E-02 + 1.4286931819E+00 3.7114364351E-02 -7.8878284387E-02 +:CONSTRESS: + 3.3814375453E+00 8.0370271378E-01 -2.8890085969E+00 + 8.0370271378E-01 -3.9311116931E+00 2.5747147262E-01 + -2.8890085969E+00 2.5747147262E-01 5.4967414772E-01 +:TOTSTRESS: + -9.7152144274E-01 -3.9355104928E-01 1.4289036006E+00 + -3.9355104928E-01 2.7289215484E+00 -1.2958892459E-01 + 1.4289036006E+00 -1.2958892459E-01 4.1400395927E-01 +:PRESIO: 8.8407219572E-01 +:PRES: -1.6027084073E-01 +:CONPRES: 1.6829691361E-13 +:TOTPRES: 7.2380135499E-01 +:PRESIG: 9.1259065365E-01 :MIND: -Al - Al: 4.8865078585E+00 -Si - Si: 4.7026232687E+00 -Al - Si: 4.6118821807E+00 +Al - Al: 4.6661364226E+00 +Si - Si: 4.7515200997E+00 +Al - Si: 4.7808881152E+00 diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout index 5987768b..0ae7aa5b 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.refout @@ -1,8 +1,8 @@ *************************************************************************** -* SPARC (version June 24, 2024) * +* SPARC (version December 03, 2025) * * Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * * Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:39:10 2024 * +* Start time: Mon Apr 6 12:08:21 2026 * *************************************************************************** Input parameters *************************************************************************** @@ -11,7 +11,7 @@ LATVEC: 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 43 43 43 +FD_GRID: 60 60 60 FD_ORDER: 12 BC: P P P KPOINT_GRID: 1 1 1 @@ -20,8 +20,9 @@ SPIN_TYP: 0 ELEC_TEMP_TYPE: Fermi-Dirac ELEC_TEMP: 1120 EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 NSTATES: 76 -CHEB_DEGREE: 22 +CHEB_DEGREE: 30 CHEFSI_BOUND_FLAG: 0 CALC_STRESS: 1 TWTIME: 1E+09 @@ -34,9 +35,10 @@ ION_VEL_DSTR_RAND: 0 ION_TEMP: 1120 NPT_SCALE_VECS: 1 2 3 NPT_SCALE_CONSTRAINTS: 123 +NPT_NP_ANGLES: 0 NPT_NP_QMASS: 500 NPT_NP_BMASS: 0.1 -TARGET_PRESSURE: 0 GPa +TARGET_STRESS: 0 0 0 0 0 0 GPa RESTART_FLAG: 1 MAXIT_SCF: 100 MINIT_SCF: 2 @@ -48,7 +50,7 @@ TOL_LANCZOS: 1.00E-02 TOL_PSEUDOCHARGE: 5.00E-10 MIXING_VARIABLE: density MIXING_PRECOND: kerker -TOL_PRECOND: 1.22E-04 +TOL_PRECOND: 6.25E-05 PRECOND_KERKER_KTF: 1 PRECOND_KERKER_THRESH: 0 MIXING_PARAMETER: 1 @@ -69,7 +71,7 @@ PRINT_VELS: 1 PRINT_RESTART: 1 PRINT_RESTART_FQ: 1 PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart +OUTPUT_FILE: Al16Si16_NPTNP_restart *************************************************************************** Cell *************************************************************************** @@ -84,490 +86,495 @@ Density: 2.6105618252E-01 (amu/Bohr^3), 2.9253624436E+00 (g/cc) *************************************************************************** NP_SPIN_PARAL: 1 NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 6 -NP_DOMAIN_PARAL: 2 2 2 -NP_DOMAIN_PHI_PARAL: 3 4 4 +NP_BAND_PARAL: 7 +NP_DOMAIN_PARAL: 5 1 1 +NP_DOMAIN_PHI_PARAL: 3 3 4 EIG_SERIAL_MAXNS: 1500 *************************************************************************** Initialization *************************************************************************** -Number of processors : 48 -Mesh spacing : 0.348837 (Bohr) +Number of processors : 36 +Mesh spacing : 0.25 (Bohr) Number of symmetry adapted k-points: 1 -Output printed to : Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart.out -MD output printed to : Al16Si16_NPTNP_restart/temp_run/Al16Si16_NPTNP_restart.aimd +Output printed to : Al16Si16_NPTNP_restart.out_01 +MD output printed to : Al16Si16_NPTNP_restart.aimd_01 Total number of atom types : 2 Total number of atoms : 32 Total number of electrons : 112 Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 8.02 8.02 8.02 (x, y, z dir) +Pseudocharge radii of atom type 1 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 1 : 16 Atom type 2 (valence electrons) : Si 4 -Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 +Pseudopotential : ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 Atomic mass : 28.085 -Pseudocharge radii of atom type 2 : 8.02 8.02 8.02 (x, y, z dir) +Pseudocharge radii of atom type 2 : 7.50 7.50 7.50 (x, y, z dir) Number of atoms of type 2 : 16 -Estimated total memory usage : 349.47 MB -Estimated memory per processor : 7.28 MB +Estimated total memory usage : 946.98 MB +Estimated memory per processor : 26.30 MB *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3240291435853 15.3240291435853 15.3240291435853 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.208810074 15.208810074 15.208810074 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.356373 (Bohr) +Mesh spacing : 0.25348 (Bohr) =================================================================== - Self Consistent Field (SCF#30) + Self Consistent Field (SCF#20) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2361523069E+00 1.290E-01 0.509 -2 -3.2426116274E+00 4.311E-02 0.139 -3 -3.2445871023E+00 1.977E-02 0.127 -4 -3.2454754190E+00 1.440E-02 0.126 -5 -3.2458656422E+00 9.557E-03 0.127 -6 -3.2460190138E+00 4.649E-03 0.125 -7 -3.2460737092E+00 1.740E-03 0.125 -8 -3.2460922332E+00 1.183E-03 0.123 -9 -3.2460980671E+00 5.558E-04 0.142 -10 -3.2460999404E+00 4.472E-04 0.122 -11 -3.2461005508E+00 2.870E-04 0.121 -12 -3.2461007422E+00 1.699E-04 0.121 -13 -3.2461008024E+00 2.975E-05 0.119 -14 -3.2461008247E+00 2.039E-05 0.118 -15 -3.2461008320E+00 9.520E-06 0.118 -16 -3.2461008347E+00 1.977E-06 0.118 -17 -3.2461008356E+00 3.114E-06 0.117 -18 -3.2461008358E+00 1.413E-06 0.144 -19 -3.2461008361E+00 1.611E-06 0.118 -20 -3.2461008362E+00 2.554E-07 0.117 -Total number of SCF: 20 +1 -3.2327945271E+00 1.230E-01 2.191 +2 -3.2423753620E+00 4.627E-02 0.591 +3 -3.2447000872E+00 2.234E-02 0.600 +4 -3.2454694285E+00 1.312E-02 0.611 +5 -3.2457086369E+00 7.041E-03 0.600 +6 -3.2457902594E+00 3.384E-03 0.599 +7 -3.2458188847E+00 1.615E-03 0.598 +8 -3.2458290995E+00 8.074E-04 0.602 +9 -3.2458327611E+00 3.134E-04 0.589 +10 -3.2458340860E+00 1.253E-04 0.560 +11 -3.2458345651E+00 5.932E-05 0.574 +12 -3.2458347392E+00 4.752E-05 0.565 +13 -3.2458348013E+00 1.517E-05 0.566 +14 -3.2458348240E+00 2.793E-05 0.562 +15 -3.2458348325E+00 5.614E-06 0.562 +16 -3.2458348356E+00 5.084E-06 0.564 +17 -3.2458348363E+00 8.752E-07 0.566 +18 -3.2458348369E+00 2.666E-06 0.570 +19 -3.2458348370E+00 1.265E-06 0.547 +20 -3.2458348371E+00 9.493E-07 0.556 +21 -3.2458348371E+00 1.989E-07 0.553 +Total number of SCF: 21 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461008362E+00 (Ha/atom) -Total free energy : -1.0387522676E+02 (Ha) -Band structure energy : 4.4435756180E+00 (Ha) -Exchange correlation energy : -4.1745544350E+01 (Ha) -Self and correction energy : -1.6501144711E+02 (Ha) --Entropy*kb*T : -2.4745989064E-02 (Ha) -Fermi level : 1.9816710044E-01 (Ha) -RMS force : 1.3281979967E-02 (Ha/Bohr) -Maximum force : 2.7073178911E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) -Pressure : 8.3686531467E-01 (GPa) -Maximum stress : 2.4727570483E+00 (GPa) -Time for stress calculation : 0.124 (sec) -MD step time : 3.169 (sec) +Free energy per atom : -3.2458348371E+00 (Ha/atom) +Total free energy : -1.0386671479E+02 (Ha) +Band structure energy : 5.1405932368E+00 (Ha) +Exchange correlation energy : -4.1880877463E+01 (Ha) +Self and correction energy : -1.6501196095E+02 (Ha) +-Entropy*kb*T : -2.9763329322E-02 (Ha) +Fermi level : 2.0509018080E-01 (Ha) +RMS force : 1.2169314847E-02 (Ha/Bohr) +Maximum force : 2.3706220373E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 1.6188720968E+00 (GPa) +Maximum stress : 3.4690459776E+00 (GPa) +Time for stress calculation : 0.183 (sec) +MD step time : 14.362 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3426631556158 15.3426631556158 15.3426631556158 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.2275885821129 15.2275885821129 15.2275885821129 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.356806 (Bohr) +Mesh spacing : 0.253793 (Bohr) =================================================================== - Self Consistent Field (SCF#31) + Self Consistent Field (SCF#21) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462041586E+00 1.454E-02 0.131 -2 -3.2461373000E+00 5.052E-03 0.124 -3 -3.2461341093E+00 1.791E-03 0.134 -4 -3.2461336062E+00 8.299E-04 0.123 -5 -3.2461334624E+00 1.042E-04 0.120 -6 -3.2461334608E+00 2.661E-05 0.119 -7 -3.2461334590E+00 9.165E-06 0.117 -8 -3.2461334609E+00 3.433E-06 0.117 -9 -3.2461334600E+00 9.727E-07 0.114 -10 -3.2461334603E+00 3.340E-07 0.113 +1 -3.2459440756E+00 1.438E-02 0.625 +2 -3.2458825156E+00 5.941E-03 0.606 +3 -3.2458774710E+00 2.441E-03 0.597 +4 -3.2458763081E+00 8.410E-04 0.589 +5 -3.2458761631E+00 1.169E-04 0.589 +6 -3.2458761608E+00 2.278E-05 0.560 +7 -3.2458761595E+00 1.027E-05 0.579 +8 -3.2458761608E+00 3.438E-06 0.576 +9 -3.2458761598E+00 1.028E-06 0.562 +10 -3.2458761603E+00 3.034E-07 0.568 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461334603E+00 (Ha/atom) -Total free energy : -1.0387627073E+02 (Ha) -Band structure energy : 4.3358913714E+00 (Ha) -Exchange correlation energy : -4.1721854108E+01 (Ha) -Self and correction energy : -1.6501143885E+02 (Ha) --Entropy*kb*T : -2.4364523326E-02 (Ha) -Fermi level : 1.9705991656E-01 (Ha) -RMS force : 1.3338510628E-02 (Ha/Bohr) -Maximum force : 2.7433784700E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : 6.8725688823E-01 (GPa) -Maximum stress : 2.2913279622E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.456 (sec) +Free energy per atom : -3.2458761603E+00 (Ha/atom) +Total free energy : -1.0386803713E+02 (Ha) +Band structure energy : 5.0355500885E+00 (Ha) +Exchange correlation energy : -4.1853881446E+01 (Ha) +Self and correction energy : -1.6501195581E+02 (Ha) +-Entropy*kb*T : -2.9090239833E-02 (Ha) +Fermi level : 2.0400211019E-01 (Ha) +RMS force : 1.2318473843E-02 (Ha/Bohr) +Maximum force : 2.4045755006E-02 (Ha/Bohr) +Time for force calculation : 0.092 (sec) +Pressure : 1.4225658815E+00 (GPa) +Maximum stress : 3.2197883779E+00 (GPa) +Time for stress calculation : 0.183 (sec) +MD step time : 6.355 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3614506854982 15.3614506854982 15.3614506854982 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.2468696184267 15.2468696184267 15.2468696184267 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.357243 (Bohr) +Mesh spacing : 0.254114 (Bohr) =================================================================== - Self Consistent Field (SCF#32) + Self Consistent Field (SCF#22) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462356341E+00 1.459E-02 0.130 -2 -3.2461681541E+00 4.982E-03 0.125 -3 -3.2461651117E+00 1.718E-03 0.123 -4 -3.2461646706E+00 8.241E-04 0.122 -5 -3.2461645289E+00 1.051E-04 0.120 -6 -3.2461645274E+00 2.718E-05 0.120 -7 -3.2461645256E+00 8.945E-06 0.118 -8 -3.2461645275E+00 3.365E-06 0.116 -9 -3.2461645265E+00 9.723E-07 0.114 -10 -3.2461645268E+00 3.395E-07 0.114 +1 -3.2459839834E+00 1.439E-02 0.610 +2 -3.2459218495E+00 5.817E-03 0.607 +3 -3.2459171077E+00 2.371E-03 0.600 +4 -3.2459160279E+00 8.410E-04 0.596 +5 -3.2459158828E+00 1.156E-04 0.591 +6 -3.2459158805E+00 2.224E-05 0.587 +7 -3.2459158792E+00 9.315E-06 0.579 +8 -3.2459158805E+00 3.351E-06 0.577 +9 -3.2459158796E+00 1.060E-06 0.561 +10 -3.2459158801E+00 3.084E-07 0.570 Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461645268E+00 (Ha/atom) -Total free energy : -1.0387726486E+02 (Ha) -Band structure energy : 4.2273228762E+00 (Ha) -Exchange correlation energy : -4.1698256089E+01 (Ha) -Self and correction energy : -1.6501143069E+02 (Ha) --Entropy*kb*T : -2.4031918542E-02 (Ha) -Fermi level : 1.9594044907E-01 (Ha) -RMS force : 1.3386946780E-02 (Ha/Bohr) -Maximum force : 2.7748357464E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 5.4177307036E-01 (GPa) -Maximum stress : 2.1146822360E+00 (GPa) -Time for stress calculation : 0.122 (sec) -MD step time : 1.443 (sec) +Free energy per atom : -3.2459158801E+00 (Ha/atom) +Total free energy : -1.0386930816E+02 (Ha) +Band structure energy : 4.9277557375E+00 (Ha) +Exchange correlation energy : -4.1826370938E+01 (Ha) +Self and correction energy : -1.6501195074E+02 (Ha) +-Entropy*kb*T : -2.8444366235E-02 (Ha) +Fermi level : 2.0288708354E-01 (Ha) +RMS force : 1.2456302649E-02 (Ha/Bohr) +Maximum force : 2.4469087497E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 1.2229008251E+00 (GPa) +Maximum stress : 2.9715680298E+00 (GPa) +Time for stress calculation : 0.181 (sec) +MD step time : 6.259 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.3803615464208 15.3803615464208 15.3803615464208 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.2666004314681 15.2666004314681 15.2666004314681 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.357683 (Bohr) +Mesh spacing : 0.254443 (Bohr) =================================================================== - Self Consistent Field (SCF#33) + Self Consistent Field (SCF#23) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2461923464E+00 1.089E-03 0.125 -2 -3.2461936230E+00 2.044E-04 0.119 -3 -3.2461936596E+00 8.710E-05 0.119 -4 -3.2461936621E+00 3.536E-05 0.118 -5 -3.2461936626E+00 1.959E-05 0.118 -6 -3.2461936626E+00 5.723E-06 0.136 -7 -3.2461936627E+00 2.452E-06 0.124 -8 -3.2461936628E+00 8.478E-07 0.113 -9 -3.2461936629E+00 2.533E-07 0.111 +1 -3.2459508909E+00 1.817E-03 0.604 +2 -3.2459536710E+00 2.267E-04 0.587 +3 -3.2459537168E+00 1.031E-04 0.588 +4 -3.2459537213E+00 4.512E-05 0.566 +5 -3.2459537212E+00 2.347E-05 0.583 +6 -3.2459537213E+00 7.388E-06 0.581 +7 -3.2459537218E+00 3.942E-06 0.578 +8 -3.2459537217E+00 1.490E-06 0.571 +9 -3.2459537212E+00 4.326E-07 0.569 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2461936629E+00 (Ha/atom) -Total free energy : -1.0387819721E+02 (Ha) -Band structure energy : 4.1180731508E+00 (Ha) -Exchange correlation energy : -4.1674805532E+01 (Ha) -Self and correction energy : -1.6501142298E+02 (Ha) --Entropy*kb*T : -2.3750377522E-02 (Ha) -Fermi level : 1.9481027679E-01 (Ha) -RMS force : 1.3428333842E-02 (Ha/Bohr) -Maximum force : 2.8015672481E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : 4.0120858928E-01 (GPa) -Maximum stress : 1.9430353677E+00 (GPa) -Time for stress calculation : 0.121 (sec) -MD step time : 1.323 (sec) +Free energy per atom : -3.2459537212E+00 (Ha/atom) +Total free energy : -1.0387051908E+02 (Ha) +Band structure energy : 4.8175044306E+00 (Ha) +Exchange correlation energy : -4.1798448296E+01 (Ha) +Self and correction energy : -1.6501194564E+02 (Ha) +-Entropy*kb*T : -2.7828027839E-02 (Ha) +Fermi level : 2.0174739528E-01 (Ha) +RMS force : 1.2582589213E-02 (Ha/Bohr) +Maximum force : 2.4860958123E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 1.0212973975E+00 (GPa) +Maximum stress : 2.7256978004E+00 (GPa) +Time for stress calculation : 0.180 (sec) +MD step time : 5.612 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.399365772678 15.399365772678 15.399365772678 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.2867313976138 15.2867313976138 15.2867313976138 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.358125 (Bohr) +Mesh spacing : 0.254779 (Bohr) =================================================================== - Self Consistent Field (SCF#34) + Self Consistent Field (SCF#24) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462183222E+00 1.871E-03 0.124 -2 -3.2462205930E+00 2.227E-04 0.121 -3 -3.2462206316E+00 8.909E-05 0.121 -4 -3.2462206342E+00 3.160E-05 0.119 -5 -3.2462206345E+00 1.284E-05 0.117 -6 -3.2462206351E+00 5.728E-06 0.115 -7 -3.2462206350E+00 2.225E-06 0.115 -8 -3.2462206344E+00 5.243E-07 0.115 -9 -3.2462206347E+00 2.989E-07 0.128 -Total number of SCF: 9 +1 -3.2459865577E+00 1.849E-03 0.589 +2 -3.2459894351E+00 2.492E-04 0.583 +3 -3.2459894813E+00 1.517E-04 0.586 +4 -3.2459894812E+00 6.150E-05 0.552 +5 -3.2459894822E+00 2.330E-05 0.575 +6 -3.2459894825E+00 5.308E-06 0.573 +7 -3.2459894827E+00 3.633E-06 0.568 +8 -3.2459894824E+00 1.592E-06 0.571 +9 -3.2459894822E+00 5.285E-07 0.558 +10 -3.2459894824E+00 1.241E-07 0.553 +Total number of SCF: 10 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462206347E+00 (Ha/atom) -Total free energy : -1.0387906031E+02 (Ha) -Band structure energy : 4.0083375353E+00 (Ha) -Exchange correlation energy : -4.1651555873E+01 (Ha) -Self and correction energy : -1.6501141561E+02 (Ha) --Entropy*kb*T : -2.3521375526E-02 (Ha) -Fermi level : 1.9367096514E-01 (Ha) -RMS force : 1.3463858003E-02 (Ha/Bohr) -Maximum force : 2.8234295493E-02 (Ha/Bohr) -Time for force calculation : 0.066 (sec) -Pressure : 2.6626763029E-01 (GPa) -Maximum stress : 1.7765350693E+00 (GPa) -Time for stress calculation : 0.118 (sec) -MD step time : 1.309 (sec) +Free energy per atom : -3.2459894824E+00 (Ha/atom) +Total free energy : -1.0387166344E+02 (Ha) +Band structure energy : 4.7050783559E+00 (Ha) +Exchange correlation energy : -4.1770209222E+01 (Ha) +Self and correction energy : -1.6501194048E+02 (Ha) +-Entropy*kb*T : -2.7243924508E-02 (Ha) +Fermi level : 2.0058513515E-01 (Ha) +RMS force : 1.2697210010E-02 (Ha/Bohr) +Maximum force : 2.5220375784E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 8.1910047397E-01 (GPa) +Maximum stress : 2.4833290892E+00 (GPa) +Time for stress calculation : 0.180 (sec) +MD step time : 6.111 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4184304955213 15.4184304955213 15.4184304955213 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.3072173496398 15.3072173496398 15.3072173496398 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.358568 (Bohr) +Mesh spacing : 0.25512 (Bohr) =================================================================== - Self Consistent Field (SCF#35) + Self Consistent Field (SCF#25) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462430661E+00 1.894E-03 0.124 -2 -3.2462453512E+00 2.353E-04 0.121 -3 -3.2462453898E+00 1.186E-04 0.119 -4 -3.2462453909E+00 4.573E-05 0.118 -5 -3.2462453912E+00 1.982E-05 0.123 -6 -3.2462453912E+00 4.531E-06 0.116 -7 -3.2462453913E+00 2.812E-06 0.114 -8 -3.2462453909E+00 1.173E-06 0.114 -9 -3.2462453910E+00 3.130E-07 0.113 -Total number of SCF: 9 +1 -3.2375238788E+00 9.634E-01 0.627 +2 -3.2462169710E+00 6.813E-02 0.617 +3 -3.2461105298E+00 2.492E-02 0.610 +4 -3.2460396993E+00 1.091E-02 0.606 +5 -3.2460232296E+00 2.340E-03 0.590 +6 -3.2460229410E+00 7.040E-04 0.600 +7 -3.2460229528E+00 2.497E-04 0.591 +8 -3.2460229667E+00 1.047E-04 0.593 +9 -3.2460229706E+00 3.399E-05 0.587 +10 -3.2460229718E+00 1.246E-05 0.582 +11 -3.2460229718E+00 6.347E-06 0.583 +12 -3.2460229719E+00 2.265E-06 0.580 +13 -3.2460229721E+00 4.403E-07 0.570 +Total number of SCF: 13 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462453910E+00 (Ha/atom) -Total free energy : -1.0387985251E+02 (Ha) -Band structure energy : 3.8983137052E+00 (Ha) -Exchange correlation energy : -4.1628567759E+01 (Ha) -Self and correction energy : -1.6501140829E+02 (Ha) --Entropy*kb*T : -2.3345479639E-02 (Ha) -Fermi level : 1.9252436011E-01 (Ha) -RMS force : 1.3494940816E-02 (Ha/Bohr) -Maximum force : 2.8620192053E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : 1.3767420035E-01 (GPa) -Maximum stress : 1.6331766039E+00 (GPa) -Time for stress calculation : 0.122 (sec) -MD step time : 1.299 (sec) +Free energy per atom : -3.2460229721E+00 (Ha/atom) +Total free energy : -1.0387273511E+02 (Ha) +Band structure energy : 4.5907376145E+00 (Ha) +Exchange correlation energy : -4.1741737514E+01 (Ha) +Self and correction energy : -1.6501193527E+02 (Ha) +-Entropy*kb*T : -2.6695129406E-02 (Ha) +Fermi level : 1.9940211643E-01 (Ha) +RMS force : 1.2800225045E-02 (Ha/Bohr) +Maximum force : 2.5546510313E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 6.1750135388E-01 (GPa) +Maximum stress : 2.2453517341E+00 (GPa) +Time for stress calculation : 0.182 (sec) +MD step time : 8.180 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4375201852041 15.4375201852041 15.4375201852041 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.3280152845433 15.3280152845433 15.3280152845433 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.359012 (Bohr) +Mesh spacing : 0.255467 (Bohr) =================================================================== - Self Consistent Field (SCF#36) + Self Consistent Field (SCF#26) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462657425E+00 1.893E-03 0.126 -2 -3.2462680682E+00 2.267E-04 0.120 -3 -3.2462681070E+00 9.395E-05 0.121 -4 -3.2462681094E+00 3.354E-05 0.118 -5 -3.2462681098E+00 1.553E-05 0.117 -6 -3.2462681100E+00 5.905E-06 0.136 -7 -3.2462681103E+00 2.421E-06 0.119 -8 -3.2462681101E+00 7.592E-07 0.121 -9 -3.2462681101E+00 2.181E-07 0.119 +1 -3.2460524390E+00 1.163E-03 0.606 +2 -3.2460540567E+00 2.229E-04 0.592 +3 -3.2460541014E+00 9.272E-05 0.584 +4 -3.2460541055E+00 3.863E-05 0.580 +5 -3.2460541064E+00 1.842E-05 0.584 +6 -3.2460541064E+00 6.701E-06 0.581 +7 -3.2460541068E+00 3.206E-06 0.580 +8 -3.2460541067E+00 1.010E-06 0.563 +9 -3.2460541064E+00 3.641E-07 0.563 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462681101E+00 (Ha/atom) -Total free energy : -1.0388057952E+02 (Ha) -Band structure energy : 3.7881967310E+00 (Ha) -Exchange correlation energy : -4.1605906716E+01 (Ha) -Self and correction energy : -1.6501140090E+02 (Ha) --Entropy*kb*T : -2.3222218288E-02 (Ha) -Fermi level : 1.9137255776E-01 (Ha) -RMS force : 1.3523182269E-02 (Ha/Bohr) -Maximum force : 2.9143967065E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : 1.6109144155E-02 (GPa) -Maximum stress : 1.6450849968E+00 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.331 (sec) +Free energy per atom : -3.2460541064E+00 (Ha/atom) +Total free energy : -1.0387373140E+02 (Ha) +Band structure energy : 4.4747278395E+00 (Ha) +Exchange correlation energy : -4.1713112570E+01 (Ha) +Self and correction energy : -1.6501192980E+02 (Ha) +-Entropy*kb*T : -2.6184909982E-02 (Ha) +Fermi level : 1.9820008269E-01 (Ha) +RMS force : 1.2892115296E-02 (Ha/Bohr) +Maximum force : 2.5838966840E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 4.1761289964E-01 (GPa) +Maximum stress : 2.0124409372E+00 (GPa) +Time for stress calculation : 0.183 (sec) +MD step time : 5.634 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4566003463409 15.4566003463409 15.4566003463409 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.3490805549791 15.3490805549791 15.3490805549791 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.359456 (Bohr) +Mesh spacing : 0.255818 (Bohr) =================================================================== - Self Consistent Field (SCF#37) + Self Consistent Field (SCF#27) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2462867289E+00 1.886E-03 0.124 -2 -3.2462890350E+00 2.343E-04 0.120 -3 -3.2462890738E+00 1.025E-04 0.119 -4 -3.2462890757E+00 3.972E-05 0.119 -5 -3.2462890763E+00 1.930E-05 0.118 -6 -3.2462890759E+00 5.315E-06 0.117 -7 -3.2462890765E+00 2.532E-06 0.115 -8 -3.2462890763E+00 9.401E-07 0.114 -9 -3.2462890762E+00 2.690E-07 0.112 +1 -3.2460812972E+00 1.138E-03 0.600 +2 -3.2460829159E+00 2.186E-04 0.588 +3 -3.2460829602E+00 9.354E-05 0.579 +4 -3.2460829644E+00 4.131E-05 0.585 +5 -3.2460829648E+00 2.353E-05 0.572 +6 -3.2460829651E+00 6.859E-06 0.577 +7 -3.2460829653E+00 3.262E-06 0.555 +8 -3.2460829653E+00 9.981E-07 0.567 +9 -3.2460829652E+00 3.522E-07 0.543 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2462890762E+00 (Ha/atom) -Total free energy : -1.0388125044E+02 (Ha) -Band structure energy : 3.6781703417E+00 (Ha) -Exchange correlation energy : -4.1583636417E+01 (Ha) -Self and correction energy : -1.6501139329E+02 (Ha) --Entropy*kb*T : -2.3150288822E-02 (Ha) -Fermi level : 1.9021777113E-01 (Ha) -RMS force : 1.3550237037E-02 (Ha/Bohr) -Maximum force : 2.9625486206E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : -9.7818430819E-02 (GPa) -Maximum stress : 1.6545438891E+00 (GPa) -Time for stress calculation : 0.120 (sec) -MD step time : 1.295 (sec) +Free energy per atom : -3.2460829652E+00 (Ha/atom) +Total free energy : -1.0387465489E+02 (Ha) +Band structure energy : 4.3573013242E+00 (Ha) +Exchange correlation energy : -4.1684417521E+01 (Ha) +Self and correction energy : -1.6501192443E+02 (Ha) +-Entropy*kb*T : -2.5716481575E-02 (Ha) +Fermi level : 1.9698089866E-01 (Ha) +RMS force : 1.2973204582E-02 (Ha/Bohr) +Maximum force : 2.6097866554E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 2.2062385611E-01 (GPa) +Maximum stress : 1.7853107348E+00 (GPa) +Time for stress calculation : 0.183 (sec) +MD step time : 5.544 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4756418603131 15.4756418603131 15.4756418603131 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.3703650594175 15.3703650594175 15.3703650594175 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.359899 (Bohr) +Mesh spacing : 0.256173 (Bohr) =================================================================== - Self Consistent Field (SCF#38) + Self Consistent Field (SCF#28) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463061285E+00 1.871E-03 0.125 -2 -3.2463084451E+00 2.254E-04 0.120 -3 -3.2463084845E+00 1.032E-04 0.120 -4 -3.2463084865E+00 4.000E-05 0.119 -5 -3.2463084869E+00 1.998E-05 0.117 -6 -3.2463084867E+00 4.742E-06 0.116 -7 -3.2463084870E+00 2.362E-06 0.115 -8 -3.2463084868E+00 8.547E-07 0.114 -9 -3.2463084872E+00 2.823E-07 0.113 +1 -3.2461065988E+00 1.886E-03 0.604 +2 -3.2461096384E+00 2.322E-04 0.583 +3 -3.2461096846E+00 9.517E-05 0.588 +4 -3.2461096890E+00 3.680E-05 0.582 +5 -3.2461096893E+00 1.561E-05 0.580 +6 -3.2461096894E+00 7.043E-06 0.576 +7 -3.2461096901E+00 3.199E-06 0.574 +8 -3.2461096899E+00 8.645E-07 0.574 +9 -3.2461096899E+00 2.566E-07 0.562 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463084872E+00 (Ha/atom) -Total free energy : -1.0388187159E+02 (Ha) -Band structure energy : 3.5683933585E+00 (Ha) -Exchange correlation energy : -4.1561807902E+01 (Ha) -Self and correction energy : -1.6501138571E+02 (Ha) --Entropy*kb*T : -2.3127427140E-02 (Ha) -Fermi level : 1.8906214635E-01 (Ha) -RMS force : 1.3577771406E-02 (Ha/Bohr) -Maximum force : 3.0063144578E-02 (Ha/Bohr) -Time for force calculation : 0.064 (sec) -Pressure : -2.0368945147E-01 (GPa) -Maximum stress : 1.6616707013E+00 (GPa) -Time for stress calculation : 0.119 (sec) -MD step time : 1.291 (sec) +Free energy per atom : -3.2461096899E+00 (Ha/atom) +Total free energy : -1.0387551008E+02 (Ha) +Band structure energy : 4.2387155569E+00 (Ha) +Exchange correlation energy : -4.1655740340E+01 (Ha) +Self and correction energy : -1.6501191973E+02 (Ha) +-Entropy*kb*T : -2.5292912635E-02 (Ha) +Fermi level : 1.9574653515E-01 (Ha) +RMS force : 1.3044256402E-02 (Ha/Bohr) +Maximum force : 2.6323466498E-02 (Ha/Bohr) +Time for force calculation : 0.093 (sec) +Pressure : 2.7618278969E-02 (GPa) +Maximum stress : 1.8235837979E+00 (GPa) +Time for stress calculation : 0.181 (sec) +MD step time : 5.598 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.4946224878523 15.4946224878523 15.4946224878523 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.3918192556019 15.3918192556019 15.3918192556019 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.36034 (Bohr) +Mesh spacing : 0.25653 (Bohr) =================================================================== - Self Consistent Field (SCF#39) + Self Consistent Field (SCF#29) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463240851E+00 1.887E-03 0.124 -2 -3.2463264391E+00 2.388E-04 0.120 -3 -3.2463264780E+00 1.008E-04 0.119 -4 -3.2463264801E+00 3.683E-05 0.121 -5 -3.2463264806E+00 1.824E-05 0.117 -6 -3.2463264805E+00 5.587E-06 0.117 -7 -3.2463264809E+00 2.591E-06 0.115 -8 -3.2463264808E+00 8.932E-07 0.114 -9 -3.2463264808E+00 2.204E-07 0.111 +1 -3.2461311999E+00 1.900E-03 0.592 +2 -3.2461343408E+00 2.292E-04 0.585 +3 -3.2461343874E+00 1.042E-04 0.586 +4 -3.2461343913E+00 4.403E-05 0.574 +5 -3.2461343916E+00 2.326E-05 0.581 +6 -3.2461343918E+00 6.389E-06 0.577 +7 -3.2461343922E+00 3.668E-06 0.566 +8 -3.2461343921E+00 1.351E-06 0.559 +9 -3.2461343916E+00 4.035E-07 0.562 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463264808E+00 (Ha/atom) -Total free energy : -1.0388244739E+02 (Ha) -Band structure energy : 3.4589924216E+00 (Ha) -Exchange correlation energy : -4.1540453913E+01 (Ha) -Self and correction energy : -1.6501137848E+02 (Ha) --Entropy*kb*T : -2.3150467187E-02 (Ha) -Fermi level : 1.8790756845E-01 (Ha) -RMS force : 1.3607346808E-02 (Ha/Bohr) -Maximum force : 3.0455071829E-02 (Ha/Bohr) -Time for force calculation : 0.065 (sec) -Pressure : -3.0139256385E-01 (GPa) -Maximum stress : 1.6665857892E+00 (GPa) -Time for stress calculation : 0.124 (sec) -MD step time : 1.298 (sec) +Free energy per atom : -3.2461343916E+00 (Ha/atom) +Total free energy : -1.0387630053E+02 (Ha) +Band structure energy : 4.1192362521E+00 (Ha) +Exchange correlation energy : -4.1627173149E+01 (Ha) +Self and correction energy : -1.6501191538E+02 (Ha) +-Entropy*kb*T : -2.4917059539E-02 (Ha) +Fermi level : 1.9449914448E-01 (Ha) +RMS force : 1.3106094597E-02 (Ha/Bohr) +Maximum force : 2.6516025043E-02 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : -1.6027084073E-01 (GPa) +Maximum stress : 1.9103141013E+00 (GPa) +Time for stress calculation : 0.166 (sec) +MD step time : 5.547 (sec) *************************************************************************** Reinitialized parameters *************************************************************************** -LATVEC_SCALE: 15.5135243128359 15.5135243128359 15.5135243128359 -CHEB_DEGREE: 22 +LATVEC_SCALE: 15.4133965987445 15.4133965987445 15.4133965987445 +CHEB_DEGREE: 30 *************************************************************************** Reinitialization *************************************************************************** -Mesh spacing : 0.36078 (Bohr) +Mesh spacing : 0.25689 (Bohr) =================================================================== - Self Consistent Field (SCF#40) + Self Consistent Field (SCF#30) =================================================================== Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2463407757E+00 1.865E-03 0.125 -2 -3.2463431206E+00 2.261E-04 0.120 -3 -3.2463431600E+00 9.336E-05 0.120 -4 -3.2463431625E+00 3.305E-05 0.118 -5 -3.2463431629E+00 1.345E-05 0.117 -6 -3.2463431628E+00 4.805E-06 0.116 -7 -3.2463431631E+00 2.038E-06 0.114 -8 -3.2463431628E+00 6.886E-07 0.112 -9 -3.2463431632E+00 2.734E-07 0.137 +1 -3.2461538023E+00 1.940E-03 0.602 +2 -3.2461570438E+00 2.366E-04 0.580 +3 -3.2461570902E+00 9.776E-05 0.587 +4 -3.2461570942E+00 3.850E-05 0.575 +5 -3.2461570944E+00 1.915E-05 0.585 +6 -3.2461570948E+00 8.046E-06 0.576 +7 -3.2461570951E+00 3.522E-06 0.557 +8 -3.2461570951E+00 9.569E-07 0.571 +9 -3.2461570950E+00 2.850E-07 0.556 Total number of SCF: 9 ==================================================================== Energy and force calculation ==================================================================== -Free energy per atom : -3.2463431632E+00 (Ha/atom) -Total free energy : -1.0388298122E+02 (Ha) -Band structure energy : 3.3500757740E+00 (Ha) -Exchange correlation energy : -4.1519596789E+01 (Ha) -Self and correction energy : -1.6501137131E+02 (Ha) --Entropy*kb*T : -2.3215419087E-02 (Ha) -Fermi level : 1.8675587377E-01 (Ha) -RMS force : 1.3640376113E-02 (Ha/Bohr) -Maximum force : 3.0799522256E-02 (Ha/Bohr) -Time for force calculation : 0.384 (sec) -Pressure : -3.9099139394E-01 (GPa) -Maximum stress : 1.6694460835E+00 (GPa) -Time for stress calculation : 0.348 (sec) -MD step time : 1.936 (sec) +Free energy per atom : -3.2461570950E+00 (Ha/atom) +Total free energy : -1.0387702704E+02 (Ha) +Band structure energy : 3.9991192792E+00 (Ha) +Exchange correlation energy : -4.1598802948E+01 (Ha) +Self and correction energy : -1.6501191147E+02 (Ha) +-Entropy*kb*T : -2.4591478689E-02 (Ha) +Fermi level : 1.9324082006E-01 (Ha) +RMS force : 1.3159686811E-02 (Ha/Bohr) +Maximum force : 2.6675299676E-02 (Ha/Bohr) +Time for force calculation : 0.086 (sec) +Pressure : -3.4197565407E-01 (GPa) +Maximum stress : 1.9995632084E+00 (GPa) +Time for stress calculation : 0.167 (sec) *************************************************************************** Timing info *************************************************************************** -Total walltime : 17.185 sec +Total walltime : 74.856 sec ___________________________________________________________________________ *************************************************************************** diff --git a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.restart b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.restart index 3923abee..42e05b36 100644 --- a/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.restart +++ b/tests/Al16Si16_NPTNP_restart/standard/Al16Si16_NPTNP_restart.restart @@ -1,81 +1,132 @@ -:MDSTEP: 30 +:MDSTEP: 20 :R(Bohr): - 3.6120769897E-01 3.9317085167E-01 2.2867950980E-01 - 3.8877728998E+00 1.5292220902E+01 4.0899701582E+00 - 7.9696114472E+00 1.5135939674E+01 1.1097530692E-01 - 1.1340682528E+01 1.5296028161E+01 3.6197149122E+00 - 1.4993872519E-01 7.8947833331E+00 1.5301177253E+01 - 3.7258402024E+00 7.8911692518E+00 3.7988950316E+00 - 7.2637456045E+00 7.3964699750E+00 1.5150052913E-01 - 1.1504919160E+01 7.7623127682E+00 4.0247713665E+00 - 5.6082198546E-01 1.5120364182E+01 7.7222062190E+00 - 3.6330380446E+00 3.2134592392E-02 1.1200392685E+01 - 7.6769658828E+00 4.9152500503E-02 7.7898526685E+00 - 1.1558111670E+01 1.5125284029E+01 1.1727978355E+01 - 2.9069358211E-01 7.6817226886E+00 7.8612199041E+00 - 4.2171723953E+00 7.8648785205E+00 1.1457650079E+01 - 7.3034647061E+00 7.9858402672E+00 7.5154678782E+00 - 1.1506356288E+01 7.2480914413E+00 1.1463274360E+01 - 9.2351350990E-02 3.9220706584E+00 3.9277178144E+00 - 3.7104661706E+00 3.8592521142E+00 1.0696516851E-02 - 7.8256576260E+00 3.6238907533E+00 3.4063802372E+00 - 1.1344321889E+01 3.8024412073E+00 1.5164036487E+01 - 3.3509794581E-01 1.1399163620E+01 3.9089049236E+00 - 3.6067147244E+00 1.1538774284E+01 4.9390855581E-01 - 7.8238447845E+00 1.1670810029E+01 3.8375755438E+00 - 1.1017574921E+01 1.1480651023E+01 7.5921931343E-02 - 1.4248082818E-01 3.6977067482E+00 1.1213275946E+01 - 3.8086687480E+00 3.6877017157E+00 7.9525271672E+00 - 7.9090209069E+00 3.7600974033E+00 1.1512603725E+01 - 1.1338447542E+01 3.9571005515E+00 7.8096128199E+00 - 3.0199738312E-01 1.1500733191E+01 1.1483221375E+01 - 3.6777605257E+00 1.1218705341E+01 7.8193731285E+00 - 7.8382874678E+00 1.1721475531E+01 1.1683617103E+01 - 1.1602978167E+01 1.1508310339E+01 7.8150444651E+00 + 3.7831751173E-01 2.7557410771E-01 1.5848196464E-01 + 3.8307019399E+00 1.5185272061E+01 3.9857855576E+00 + 7.8280918133E+00 1.5075872168E+01 1.7588105057E-01 + 1.1293823858E+01 1.5190005016E+01 3.6486358936E+00 + 1.0415135073E-01 7.7713669272E+00 1.5193405045E+01 + 3.7324470235E+00 7.7628177202E+00 3.7785584209E+00 + 7.3198748184E+00 7.4175363575E+00 1.0263692809E-01 + 1.1415544017E+01 7.6740825495E+00 3.9385455216E+00 + 5.3209306376E-01 1.5067160652E+01 7.6521441620E+00 + 3.6535114566E+00 2.2793955436E-02 1.1191959258E+01 + 7.6124803332E+00 3.4779647018E-02 7.7856252630E+00 + 1.1446222187E+01 1.5069776342E+01 1.1568714357E+01 + 2.0136669992E-01 7.6160935305E+00 7.7413291235E+00 + 4.0757260493E+00 7.7499904251E+00 1.1382142238E+01 + 7.3500911393E+00 7.8331274368E+00 7.5018172123E+00 + 1.1418907681E+01 7.3202601330E+00 1.1384034308E+01 + 5.8123667677E-02 3.8679209456E+00 3.8703733184E+00 + 3.7229355180E+00 3.8212161310E+00 1.5204097185E+01 + 7.7131925852E+00 3.6606217154E+00 3.5230047856E+00 + 1.1318458711E+01 3.7740588202E+00 1.5097854782E+01 + 3.0428010409E-01 1.1343514057E+01 3.8578407290E+00 + 3.6497967126E+00 1.1438979423E+01 4.8048939848E-01 + 7.7088133463E+00 1.1530665264E+01 3.8254313409E+00 + 1.1100831196E+01 1.1393952021E+01 4.2414574372E-02 + 9.4960523666E-02 3.7069589955E+00 1.1223806481E+01 + 3.7964961727E+00 3.7033629933E+00 7.7923875869E+00 + 7.7618199903E+00 3.7507178690E+00 1.1425138396E+01 + 1.1301817085E+01 3.8912433990E+00 7.6992407028E+00 + 2.8983493010E-01 1.1409064949E+01 1.1414886556E+01 + 3.7185016263E+00 1.1216447047E+01 7.8659557459E+00 + 7.7072214016E+00 1.1564857746E+01 1.1550324215E+01 + 1.1489857640E+01 1.1417036675E+01 7.6961840612E+00 :V(Bohr/atu): - -9.1529388369E-05 4.9937895022E-04 3.0227568680E-04 - 1.4522732637E-04 -3.5091176190E-05 3.1482675405E-04 - 3.2913872033E-04 -2.2984177783E-04 -3.0647417203E-04 - -1.5203444819E-04 -4.2547139390E-05 -2.3112073250E-04 - 1.9470432371E-04 2.7192298691E-04 -3.3206997879E-05 - -1.6096894699E-04 3.0958107476E-04 -3.4857064423E-05 - -4.7128991859E-04 -3.3172117415E-04 2.1219609575E-04 - 1.3526893442E-05 1.3517967390E-04 2.4772134530E-04 - 6.2379064867E-05 -2.6928657145E-04 3.4942101255E-05 - -1.8391317213E-04 3.3170015120E-05 -3.0312471259E-04 - 3.3464241271E-05 6.2943162925E-05 -2.3647055374E-04 - 1.2554901624E-04 -2.5830542977E-04 3.1200071857E-04 - 3.7935707751E-04 3.9473550246E-05 2.7117899474E-04 - 4.7667016416E-04 2.3700699101E-04 -4.3290006885E-05 - -4.3148896368E-04 3.9986709812E-04 -1.9313325110E-04 - 1.2646696361E-06 -5.6406220843E-04 -2.5664324187E-05 - 1.6808253647E-04 1.0601069167E-04 1.1870001333E-04 - -1.9063493691E-04 4.1476732747E-05 8.9350946697E-05 - 2.4116162714E-04 -2.9142460124E-04 -6.5864933786E-04 - -2.9741723197E-04 2.0470500794E-05 -2.0988204788E-04 - 1.6507633544E-04 -1.3971668409E-04 1.0017644346E-04 - -3.1150650482E-04 5.8485245470E-05 7.2848822450E-05 - 2.5558564490E-04 2.2920129072E-04 -1.0497049798E-04 - -7.7590596399E-04 5.0854361930E-06 1.5741260180E-04 - 2.1046518603E-04 -1.5736582854E-04 -4.4483553893E-04 - -9.3041027145E-05 -1.9373532209E-04 4.6185996582E-04 - 4.1674167033E-04 -8.0574459774E-05 -3.9934246216E-06 - -2.2054761070E-04 1.5443480548E-04 2.5103991351E-04 - 6.2898520017E-05 3.2833790569E-05 -1.0545438385E-04 - -3.5290926518E-04 -3.5722882203E-04 -4.7319045606E-04 - 3.5427447074E-04 3.0575718755E-04 1.8512657564E-04 - 1.0823043398E-04 1.8745804259E-05 2.8796819961E-04 + -8.1269682541E-05 5.3161543648E-04 3.1105244889E-04 + 9.7905425108E-05 -3.8782151341E-05 3.4792877399E-04 + 4.0705051098E-04 -2.5280955808E-04 -2.8016888068E-04 + -1.9597380196E-04 -3.7789375207E-05 -2.7512259002E-04 + 2.0574982720E-04 3.0669509137E-04 -3.2492968734E-05 + -1.4750953894E-04 3.1190200787E-04 -4.0484177560E-05 + -5.2906081678E-04 -3.5816239337E-04 2.1350070981E-04 + 1.3322104168E-05 1.3324170842E-04 2.5909810087E-04 + 1.7053497233E-04 -2.7425562528E-04 7.4921184542E-05 + -2.5038603454E-04 4.7080197264E-05 -3.8305310263E-04 + 2.4467238474E-05 6.4910499289E-05 -2.4878912072E-04 + 9.6304988809E-05 -2.6627128404E-04 3.2554540496E-04 + 4.0079959498E-04 3.0650230556E-05 2.7309899766E-04 + 5.1452984944E-04 2.6689109575E-04 -5.2132672724E-05 + -4.8357030598E-04 4.3418911529E-04 -1.9342773599E-04 + 1.0744262459E-05 -5.7120151055E-04 -3.7279672957E-05 + 1.3124221271E-04 1.1743245578E-04 1.3244957208E-04 + -1.6946422301E-04 3.9261245522E-05 4.1265386096E-05 + 2.3664721018E-04 -2.8203991799E-04 -6.0943112413E-04 + -2.2897697408E-04 -2.5516093513E-05 -2.2074577190E-04 + 8.1100173440E-05 -1.3100389002E-04 9.4894912179E-05 + -3.1699367463E-04 5.7737286514E-05 1.0262216665E-05 + 2.4357625687E-04 2.4042534846E-04 -3.6627274746E-05 + -7.0138348181E-04 -4.7212579133E-06 1.3198857499E-04 + 2.0208629723E-04 -1.7671397048E-04 -4.0009567758E-04 + -4.8840643268E-05 -1.9604846479E-04 4.2897676728E-04 + 3.6280821175E-04 -9.0852953214E-05 1.4978510794E-05 + -2.1496243747E-04 1.7098840155E-04 2.0778007651E-04 + 2.0839930613E-05 1.3271689562E-05 -4.9990274544E-05 + -2.5287028840E-04 -3.7951712446E-04 -4.7112868571E-04 + 2.8322651362E-04 3.1012536219E-04 2.2814220847E-04 + 1.2829180009E-04 2.2151747885E-05 2.4538753182E-04 +:Pm_ion: + -6.1095456032E+01 3.9964826378E+02 2.3383739940E+02 + 7.3601574510E+01 -2.9154946199E+01 2.6155961792E+02 + 3.0600509093E+02 -1.9005260950E+02 -2.1062030755E+02 + -1.4732564995E+02 -2.8408614864E+01 -2.0682669818E+02 + 1.5467489386E+02 2.3056170375E+02 -2.4426977940E+01 + -1.1089206047E+02 2.3447606552E+02 -3.0434464769E+01 + -3.9772779786E+02 -2.6925286371E+02 1.6050171258E+02 + 1.0015051173E+01 1.0016604819E+02 1.9478009677E+02 + 1.2820170546E+02 -2.0617494706E+02 5.6322896717E+01 + -1.8823069669E+02 3.5393101486E+01 -2.8796475214E+02 + 1.8393539210E+01 4.8797244327E+01 -1.8703019762E+02 + 7.2398427378E+01 -2.0017262303E+02 2.4473265249E+02 + 3.0130589006E+02 2.3041677471E+01 2.0530543841E+02 + 3.8680396934E+02 2.0063857390E+02 -3.9191360353E+01 + -3.6352976219E+02 3.2640686137E+02 -1.4541161439E+02 + 8.0771278308E+00 -4.2940756851E+02 -2.8025440100E+01 + 1.0269791107E+02 9.1891683714E+01 1.0364267787E+02 + -1.3260689030E+02 3.0722187762E+01 3.2290441193E+01 + 1.8517802805E+02 -2.2069812614E+02 -4.7688393922E+02 + -1.7917601689E+02 -1.9966514190E+01 -1.7273504602E+02 + 6.3461429274E+01 -1.0251142197E+02 7.4255904793E+01 + -2.4804967499E+02 4.5179813670E+01 8.0302533204E+00 + 1.9060005352E+02 1.8813444657E+02 -2.8661087975E+01 + -5.4883727539E+02 -3.6944159604E+00 1.0328194456E+02 + 1.5813388203E+02 -1.3827986629E+02 -3.1307754926E+02 + -3.8218130702E+01 -1.5340923767E+02 3.3567719553E+02 + 2.8389985734E+02 -7.1093044813E+01 1.1720785087E+01 + -1.6820954806E+02 1.3379957022E+02 1.6258930247E+02 + 1.6307385380E+01 1.0385186033E+01 -3.9117724880E+01 + -1.9787269548E+02 -2.9697469352E+02 -3.6866135421E+02 + 2.2162664517E+02 2.4267517446E+02 1.7852280721E+02 + 1.0038919342E+02 1.7333891188E+01 1.9201738831E+02 :NPT_NP_QMASS: 500 :NPT_NP_BMASS: 0.1 -:NPT_NP_Sv: 6.90592967649367e-05 -:NPT_NP_Pm: 0.515023200248996 0.515023200248996 0.515023200248996 -:NPT_NP_S: 1.03446317630513 -:NPT_NP_range_x_velo: 0.000740274731460232 -:NPT_NP_range_y_velo: 0.000740274731460232 -:NPT_NP_range_z_velo: 0.000740274731460232 -:LATVEC_SCALE: 15.3240291435853 15.3240291435853 15.3240291435853 +:NPT_NP_SNOSE[0]: 1.00739483002961 +:NPT_NP_SNOSE[1]: 4.09685325782523e-05 +:NPT_NP_SNOSE[2]: 1.00637161793865 +:NPT_NP_INIT_Hamiltonian: -103.681526754895 +:KE: 0.164437543931353 +:Kbaro: 0.0169533277071484 +:Ubaro: 0 +:kinetic_stress: + 0.000273144812634447 -8.96810111238456e-07 3.89087528613967e-06 + -8.96810111238456e-07 0.00020940087218719 4.52668252188278e-05 + 3.89087528613967e-06 4.52668252188278e-05 0.000230064338148921 +:Pm_metric_tensor: + 0.519041658963769 0.000986583332382675 -0.00375003791063987 + 0.000986583332382675 0.502128135055276 0.00041702636950794 + -0.00375003791063987 0.00041702636950794 0.516227485294508 +:LATVEC_SCALE: 1.5208810074E+01 1.5208810074E+01 1.5208810074E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:INITIAL_ANGLES: 9.0000000000E+01 9.0000000000E+01 9.0000000000E+01 +:ROTATION_MATRIX: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 :TTHRMI(K): 1120 -:TARGET_PRESSURE: 0 GPa -:NPT_NP_ini_Hamiltonian: -103.68207963937 -:TEL(K): 1120 -:TIO(K): 1122.49944988328 +:EXTERNAL_PRESSURE: 0 +:EXTERNAL_STRESS: 0 0 0 0 0 0 GPa +:TEL(K): 1.1200000000E+03 +:TIO(K): 1.1166724627E+03 diff --git a/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.inpt b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.inpt new file mode 100644 index 00000000..bf1a1efe --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.inpt @@ -0,0 +1,45 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.15 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPH # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +EXTERNAL_PRESSURE: 0.1 GPa +#EXTERNAL_STRESS: 0 0 0 0 0 0 +#NPT_NP_QMASS: 20000 +NPH_BMASS: 0.5 +NPH_ANGLES: 1 +#NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 80 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.ion similarity index 100% rename from tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.ion rename to tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.ion diff --git a/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refaimd b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refaimd new file mode 100644 index 00000000..fe43da8c --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refaimd @@ -0,0 +1,1157 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPH ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPH_HAMIL: Hamiltonian of the NPH system, formula (10) in (E. Hernandez, 2001) with M_s (thermostat Mass) = 0 and S = 1, so no thermostat contribution. Unit = Ha +:Desc_NPH_Enthalpy: Enthalpy of the NPH system (or generalized enthalpy in case of anisotropic stress). This quantity is same as NPH Hamiltonian (NPH_HAMIL) plus the initial NPH hamiltonian. Unit = Ha +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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Al: 5.9018406329E+00 +C - C: 6.0509471301E+00 +Al - C: 6.1391708757E+00 diff --git a/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refout b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refout new file mode 100644 index 00000000..ac451c6b --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/high_accuracy/Al18C2_NPH_full_flex.refout @@ -0,0 +1,653 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 14:09:52 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +WARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate. +FD_GRID: 126 126 126 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPH +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPH_SCALE_VECS: 1 2 3 +NPH_SCALE_CONSTRAINTS: none +NPH_ANGLES: 1 +NPH_BMASS: 0.5 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPH_full_flex +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 20 +NP_DOMAIN_PARAL: 1 1 3 +NP_DOMAIN_PHI_PARAL: 3 4 5 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 60 +Mesh spacing : 0.149978 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPH_full_flex.out +MD output printed to : Al18C2_NPH_full_flex.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.75 6.75 6.75 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 6.75 6.75 6.75 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 8.98 GB +Estimated memory per processor : 153.34 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.5861820497E+00 1.736E-01 38.613 +2 -2.6244864497E+00 5.142E-01 11.518 +3 -2.6150746774E+00 1.241E-01 11.205 +4 -2.6174340406E+00 2.737E-01 11.268 +5 -2.6157559179E+00 6.082E-02 11.235 +6 -2.6157658314E+00 5.247E-02 11.154 +7 -2.6157288088E+00 3.444E-02 11.001 +8 -2.6157105522E+00 5.104E-03 10.973 +9 -2.6157140246E+00 7.046E-03 10.928 +10 -2.6157143798E+00 1.055E-03 10.809 +11 -2.6157148702E+00 3.967E-04 10.706 +12 -2.6157149854E+00 3.712E-04 10.670 +13 -2.6157150307E+00 1.142E-04 10.477 +14 -2.6157150409E+00 1.017E-04 10.350 +15 -2.6157150418E+00 4.235E-05 10.290 +16 -2.6157150404E+00 1.414E-05 10.260 +17 -2.6157150409E+00 7.633E-06 10.166 +18 -2.6157150426E+00 3.597E-06 10.124 +19 -2.6157150421E+00 2.677E-06 9.931 +20 -2.6157150432E+00 9.850E-07 9.804 +Total number of SCF: 20 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157150432E+00 (Ha/atom) +Total free energy : -5.2314300865E+01 (Ha) +Band structure energy : -9.0955811152E+00 (Ha) +Exchange correlation energy : -2.0462214341E+01 (Ha) +Self and correction energy : -7.6945325391E+01 (Ha) +-Entropy*kb*T : -1.4408986225E-01 (Ha) +Fermi level : -2.8343926105E-02 (Ha) +RMS force : 1.0663882766E-02 (Ha/Bohr) +Maximum force : 1.3273889305E-02 (Ha/Bohr) +Time for force calculation : 0.205 (sec) +Pressure : -5.4252879222E+00 (GPa) +Maximum stress : 5.7978356605E+00 (GPa) +Time for stress calculation : 0.475 (sec) +MD step time : 245.475 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8969065154767 18.896860912135 18.8968176390464 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149975 (Bohr) +Mesh spacing in y-direction : 0.149975 (Bohr) +Mesh spacing in z direction : 0.149975 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159404318E+00 3.756E-02 11.491 +2 -2.6165102230E+00 1.875E-01 11.289 +3 -2.6157893011E+00 5.313E-02 11.262 +4 -2.6159219462E+00 9.180E-02 11.267 +5 -2.6157320727E+00 3.539E-03 11.136 +6 -2.6157309553E+00 2.086E-03 11.013 +7 -2.6157310449E+00 1.027E-03 10.963 +8 -2.6157313300E+00 5.638E-04 10.923 +9 -2.6157315457E+00 3.360E-04 10.916 +10 -2.6157316819E+00 1.553E-04 10.779 +11 -2.6157317292E+00 9.866E-05 10.500 +12 -2.6157317366E+00 7.316E-05 10.375 +13 -2.6157317376E+00 5.168E-05 10.350 +14 -2.6157317384E+00 1.384E-05 10.373 +15 -2.6157317388E+00 7.884E-06 10.305 +16 -2.6157317386E+00 3.295E-06 10.245 +17 -2.6157317401E+00 1.977E-06 10.101 +18 -2.6157317420E+00 9.229E-07 10.001 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157317420E+00 (Ha/atom) +Total free energy : -5.2314634839E+01 (Ha) +Band structure energy : -9.0962763929E+00 (Ha) +Exchange correlation energy : -2.0462672572E+01 (Ha) +Self and correction energy : -7.6945325713E+01 (Ha) +-Entropy*kb*T : -1.4398192945E-01 (Ha) +Fermi level : -2.8366310091E-02 (Ha) +RMS force : 1.0677796807E-02 (Ha/Bohr) +Maximum force : 1.3506056209E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4249334695E+00 (GPa) +Maximum stress : 5.8015361227E+00 (GPa) +Time for stress calculation : 0.474 (sec) +MD step time : 196.667 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8962003205166 18.8960627251324 18.8959329695506 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14997 (Bohr) +Mesh spacing in y-direction : 0.149969 (Bohr) +Mesh spacing in z direction : 0.149968 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159827488E+00 3.827E-02 11.541 +2 -2.6165897985E+00 1.909E-01 11.290 +3 -2.6158302182E+00 5.423E-02 11.142 +4 -2.6159643732E+00 9.269E-02 11.267 +5 -2.6157708339E+00 3.593E-03 11.103 +6 -2.6157696528E+00 2.166E-03 10.873 +7 -2.6157697259E+00 1.040E-03 10.955 +8 -2.6157700215E+00 5.746E-04 10.798 +9 -2.6157702485E+00 3.493E-04 10.815 +10 -2.6157703926E+00 1.600E-04 10.775 +11 -2.6157704428E+00 1.056E-04 10.480 +12 -2.6157704511E+00 7.685E-05 10.364 +13 -2.6157704517E+00 5.433E-05 10.259 +14 -2.6157704527E+00 1.389E-05 10.267 +15 -2.6157704531E+00 7.974E-06 10.269 +16 -2.6157704531E+00 3.291E-06 10.197 +17 -2.6157704543E+00 1.932E-06 10.091 +18 -2.6157704560E+00 8.188E-07 9.864 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157704560E+00 (Ha/atom) +Total free energy : -5.2315409119E+01 (Ha) +Band structure energy : -9.0970632609E+00 (Ha) +Exchange correlation energy : -2.0463873095E+01 (Ha) +Self and correction energy : -7.6945326815E+01 (Ha) +-Entropy*kb*T : -1.4380745586E-01 (Ha) +Fermi level : -2.8396306736E-02 (Ha) +RMS force : 1.0737064696E-02 (Ha/Bohr) +Maximum force : 1.3774841143E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4235080230E+00 (GPa) +Maximum stress : 5.8052528594E+00 (GPa) +Time for stress calculation : 0.473 (sec) +MD step time : 195.710 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8951420173024 18.8948652817942 18.8946057103804 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149961 (Bohr) +Mesh spacing in y-direction : 0.149959 (Bohr) +Mesh spacing in z direction : 0.149957 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157144117E+00 3.540E-03 10.836 +2 -2.6158302631E+00 4.982E-03 10.642 +3 -2.6158324141E+00 9.608E-03 10.728 +4 -2.6158304527E+00 1.307E-03 10.322 +5 -2.6158305102E+00 2.116E-03 10.362 +6 -2.6158304396E+00 1.048E-04 10.332 +7 -2.6158304369E+00 4.632E-05 10.229 +8 -2.6158304374E+00 3.510E-05 10.398 +9 -2.6158304384E+00 2.182E-05 10.274 +10 -2.6158304384E+00 8.278E-06 10.167 +11 -2.6158304395E+00 6.202E-06 10.099 +12 -2.6158304402E+00 8.683E-06 9.976 +13 -2.6158304393E+00 3.676E-06 9.850 +14 -2.6158304414E+00 7.345E-07 9.807 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158304414E+00 (Ha/atom) +Total free energy : -5.2316608828E+01 (Ha) +Band structure energy : -9.0979071311E+00 (Ha) +Exchange correlation energy : -2.0465827220E+01 (Ha) +Self and correction energy : -7.6945327854E+01 (Ha) +-Entropy*kb*T : -1.4356457816E-01 (Ha) +Fermi level : -2.8433888321E-02 (Ha) +RMS force : 1.0849374650E-02 (Ha/Bohr) +Maximum force : 1.4075715560E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4210356321E+00 (GPa) +Maximum stress : 5.8090118778E+00 (GPa) +Time for stress calculation : 0.474 (sec) +MD step time : 146.964 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8937324891486 18.8932687352935 18.8928357026158 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14995 (Bohr) +Mesh spacing in y-direction : 0.149947 (Bohr) +Mesh spacing in z direction : 0.149943 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157976185E+00 3.478E-03 10.821 +2 -2.6159105447E+00 2.682E-03 10.683 +3 -2.6159152138E+00 1.535E-02 10.717 +4 -2.6159112697E+00 1.861E-03 10.438 +5 -2.6159112265E+00 1.116E-03 10.394 +6 -2.6159112060E+00 1.083E-04 10.342 +7 -2.6159112026E+00 5.162E-05 10.290 +8 -2.6159112030E+00 3.363E-05 10.363 +9 -2.6159112039E+00 1.966E-05 10.314 +10 -2.6159112042E+00 9.338E-06 10.198 +11 -2.6159112052E+00 4.120E-06 10.164 +12 -2.6159112067E+00 2.317E-06 9.891 +13 -2.6159112075E+00 3.967E-06 9.759 +14 -2.6159112067E+00 2.027E-06 9.911 +15 -2.6159112073E+00 6.982E-07 9.812 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159112073E+00 (Ha/atom) +Total free energy : -5.2318224147E+01 (Ha) +Band structure energy : -9.0987731545E+00 (Ha) +Exchange correlation energy : -2.0468545671E+01 (Ha) +Self and correction energy : -7.6945328251E+01 (Ha) +-Entropy*kb*T : -1.4325086366E-01 (Ha) +Fermi level : -2.8477847074E-02 (Ha) +RMS force : 1.1011206891E-02 (Ha/Bohr) +Maximum force : 1.4403117275E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4174938601E+00 (GPa) +Maximum stress : 5.8127932710E+00 (GPa) +Time for stress calculation : 0.474 (sec) +MD step time : 157.130 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8919727868156 18.8912734399755 18.8906227992354 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149936 (Bohr) +Mesh spacing in y-direction : 0.149931 (Bohr) +Mesh spacing in z direction : 0.149926 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158987597E+00 3.482E-03 10.827 +2 -2.6160118044E+00 1.081E-03 10.557 +3 -2.6160131915E+00 5.611E-03 10.525 +4 -2.6160126227E+00 1.482E-03 10.469 +5 -2.6160126748E+00 2.010E-03 10.448 +6 -2.6160125992E+00 1.311E-04 10.430 +7 -2.6160125955E+00 5.160E-05 10.345 +8 -2.6160125954E+00 3.557E-05 10.365 +9 -2.6160125967E+00 2.312E-05 10.344 +10 -2.6160125969E+00 9.511E-06 10.271 +11 -2.6160125976E+00 4.875E-06 10.235 +12 -2.6160125990E+00 2.433E-06 9.924 +13 -2.6160126001E+00 5.649E-06 9.846 +14 -2.6160125994E+00 1.696E-06 9.887 +15 -2.6160125996E+00 4.064E-07 9.784 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160125996E+00 (Ha/atom) +Total free energy : -5.2320251992E+01 (Ha) +Band structure energy : -9.0997105111E+00 (Ha) +Exchange correlation energy : -2.0472023597E+01 (Ha) +Self and correction energy : -7.6945328068E+01 (Ha) +-Entropy*kb*T : -1.4286367913E-01 (Ha) +Fermi level : -2.8528230831E-02 (Ha) +RMS force : 1.1208928991E-02 (Ha/Bohr) +Maximum force : 1.4752589477E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4128610972E+00 (GPa) +Maximum stress : 5.8165587944E+00 (GPa) +Time for stress calculation : 0.468 (sec) +MD step time : 157.498 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8898641287178 18.888879954704 18.8879668704988 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14992 (Bohr) +Mesh spacing in y-direction : 0.149912 (Bohr) +Mesh spacing in z direction : 0.149904 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160208645E+00 3.484E-03 10.858 +2 -2.6161355867E+00 1.033E-03 10.611 +3 -2.6161368640E+00 4.869E-03 10.504 +4 -2.6161364285E+00 1.405E-03 10.406 +5 -2.6161365014E+00 2.234E-03 10.384 +6 -2.6161364092E+00 1.437E-04 10.408 +7 -2.6161364060E+00 5.777E-05 10.297 +8 -2.6161364056E+00 4.039E-05 10.347 +9 -2.6161364075E+00 2.681E-05 10.377 +10 -2.6161364078E+00 1.044E-05 10.208 +11 -2.6161364082E+00 5.261E-06 10.149 +12 -2.6161364096E+00 2.285E-06 9.881 +13 -2.6161364105E+00 3.404E-06 9.853 +14 -2.6161364110E+00 1.864E-06 9.858 +15 -2.6161364109E+00 4.143E-07 9.746 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161364109E+00 (Ha/atom) +Total free energy : -5.2322728217E+01 (Ha) +Band structure energy : -9.1007508688E+00 (Ha) +Exchange correlation energy : -2.0476270511E+01 (Ha) +Self and correction energy : -7.6945327755E+01 (Ha) +-Entropy*kb*T : -1.4240043406E-01 (Ha) +Fermi level : -2.8585266579E-02 (Ha) +RMS force : 1.1432072170E-02 (Ha/Bohr) +Maximum force : 1.5119212406E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4072300627E+00 (GPa) +Maximum stress : 5.8204135410E+00 (GPa) +Time for stress calculation : 0.468 (sec) +MD step time : 156.970 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8874078929007 18.886089038286 18.8848677978964 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.1499 (Bohr) +Mesh spacing in y-direction : 0.14989 (Bohr) +Mesh spacing in z direction : 0.14988 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161672504E+00 3.495E-03 10.846 +2 -2.6162824277E+00 1.337E-03 10.656 +3 -2.6162845722E+00 8.573E-03 10.551 +4 -2.6162832910E+00 1.416E-03 10.445 +5 -2.6162833330E+00 1.806E-03 10.452 +6 -2.6162832689E+00 1.372E-04 10.437 +7 -2.6162832652E+00 5.037E-05 10.340 +8 -2.6162832653E+00 3.514E-05 10.370 +9 -2.6162832661E+00 2.213E-05 10.392 +10 -2.6162832668E+00 9.732E-06 10.277 +11 -2.6162832672E+00 4.527E-06 10.228 +12 -2.6162832687E+00 3.223E-06 9.865 +13 -2.6162832683E+00 9.562E-06 9.919 +14 -2.6162832691E+00 1.035E-06 9.994 +15 -2.6162832688E+00 5.095E-07 9.834 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162832688E+00 (Ha/atom) +Total free energy : -5.2325665377E+01 (Ha) +Band structure energy : -9.1018942119E+00 (Ha) +Exchange correlation energy : -2.0481299823E+01 (Ha) +Self and correction energy : -7.6945327720E+01 (Ha) +-Entropy*kb*T : -1.4186006652E-01 (Ha) +Fermi level : -2.8648345291E-02 (Ha) +RMS force : 1.1673715041E-02 (Ha/Bohr) +Maximum force : 1.5578297591E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.4005752888E+00 (GPa) +Maximum stress : 5.8243803142E+00 (GPa) +Time for stress calculation : 0.467 (sec) +MD step time : 157.569 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8846056217791 18.8829016543586 18.8813254750943 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149878 (Bohr) +Mesh spacing in y-direction : 0.149864 (Bohr) +Mesh spacing in z direction : 0.149852 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163352686E+00 3.523E-03 10.800 +2 -2.6164518888E+00 2.543E-03 10.743 +3 -2.6164559229E+00 1.328E-02 10.741 +4 -2.6164528387E+00 3.076E-03 10.520 +5 -2.6164526729E+00 9.877E-04 10.432 +6 -2.6164526622E+00 1.193E-04 10.426 +7 -2.6164526605E+00 5.733E-05 10.333 +8 -2.6164526603E+00 3.694E-05 10.404 +9 -2.6164526619E+00 2.143E-05 10.350 +10 -2.6164526621E+00 9.521E-06 10.224 +11 -2.6164526630E+00 4.404E-06 10.215 +12 -2.6164526645E+00 2.291E-06 9.962 +13 -2.6164526638E+00 1.166E-06 9.851 +14 -2.6164526661E+00 1.910E-06 9.890 +15 -2.6164526669E+00 7.377E-07 9.773 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164526669E+00 (Ha/atom) +Total free energy : -5.2329053337E+01 (Ha) +Band structure energy : -9.1031404402E+00 (Ha) +Exchange correlation energy : -2.0487118600E+01 (Ha) +Self and correction energy : -7.6945328009E+01 (Ha) +-Entropy*kb*T : -1.4124205605E-01 (Ha) +Fermi level : -2.8716533202E-02 (Ha) +RMS force : 1.1928505061E-02 (Ha/Bohr) +Maximum force : 1.6340573831E-02 (Ha/Bohr) +Time for force calculation : 0.203 (sec) +Pressure : -5.3928172346E+00 (GPa) +Maximum stress : 5.8284027112E+00 (GPa) +Time for stress calculation : 0.471 (sec) +MD step time : 157.656 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8814590293939 18.8793189805389 18.8773398156494 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149853 (Bohr) +Mesh spacing in y-direction : 0.149836 (Bohr) +Mesh spacing in z direction : 0.14982 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6165266040E+00 3.541E-03 10.791 +2 -2.6166432615E+00 2.804E-03 10.740 +3 -2.6166474144E+00 1.346E-02 10.687 +4 -2.6166442673E+00 3.426E-03 10.526 +5 -2.6166440538E+00 9.493E-04 10.387 +6 -2.6166440462E+00 1.217E-04 10.414 +7 -2.6166440448E+00 5.894E-05 10.345 +8 -2.6166440452E+00 3.748E-05 10.400 +9 -2.6166440465E+00 2.144E-05 10.361 +10 -2.6166440467E+00 9.557E-06 10.251 +11 -2.6166440474E+00 4.473E-06 10.214 +12 -2.6166440484E+00 2.223E-06 9.915 +13 -2.6166440482E+00 9.037E-07 9.895 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6166440482E+00 (Ha/atom) +Total free energy : -5.2332880963E+01 (Ha) +Band structure energy : -9.1045250068E+00 (Ha) +Exchange correlation energy : -2.0493725561E+01 (Ha) +Self and correction energy : -7.6945328589E+01 (Ha) +-Entropy*kb*T : -1.4054700708E-01 (Ha) +Fermi level : -2.8789719248E-02 (Ha) +RMS force : 1.2192324520E-02 (Ha/Bohr) +Maximum force : 1.7156458048E-02 (Ha/Bohr) +Time for force calculation : 0.204 (sec) +Pressure : -5.3839210622E+00 (GPa) +Maximum stress : 5.8324867002E+00 (GPa) +Time for stress calculation : 0.471 (sec) +MD step time : 138.193 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8779700046351 18.8753424157612 18.8729107559786 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149825 (Bohr) +Mesh spacing in y-direction : 0.149804 (Bohr) +Mesh spacing in z direction : 0.149785 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6167389494E+00 3.544E-03 10.842 +2 -2.6168564641E+00 1.072E-03 10.612 +3 -2.6168578137E+00 4.816E-03 10.490 +4 -2.6168574558E+00 1.420E-03 10.507 +5 -2.6168575250E+00 2.000E-03 10.402 +6 -2.6168574398E+00 2.303E-04 10.391 +7 -2.6168574358E+00 5.716E-05 10.359 +8 -2.6168574359E+00 3.810E-05 10.339 +9 -2.6168574377E+00 2.592E-05 10.485 +10 -2.6168574380E+00 1.243E-05 10.290 +11 -2.6168574381E+00 3.894E-06 10.230 +12 -2.6168574397E+00 2.787E-06 9.979 +13 -2.6168574390E+00 3.325E-06 9.767 +14 -2.6168574394E+00 2.908E-06 9.928 +15 -2.6168574403E+00 4.618E-07 9.823 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6168574403E+00 (Ha/atom) +Total free energy : -5.2337148806E+01 (Ha) +Band structure energy : -9.1060776771E+00 (Ha) +Exchange correlation energy : -2.0501126674E+01 (Ha) +Self and correction energy : -7.6945329605E+01 (Ha) +-Entropy*kb*T : -1.3977322595E-01 (Ha) +Fermi level : -2.8867521787E-02 (Ha) +RMS force : 1.2461982717E-02 (Ha/Bohr) +Maximum force : 1.8026691709E-02 (Ha/Bohr) +Time for force calculation : 0.207 (sec) +Pressure : -5.3738652095E+00 (GPa) +Maximum stress : 5.8366356380E+00 (GPa) +Time for stress calculation : 0.473 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 1869.818 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.inpt b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.inpt new file mode 100644 index 00000000..4aa8942a --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.inpt @@ -0,0 +1,45 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.25 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPH # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +EXTERNAL_PRESSURE: 0.1 GPa +#EXTERNAL_STRESS: 0 0 0 0 0 0 +#NPT_NP_QMASS: 20000 +NPH_BMASS: 0.5 +NPH_ANGLES: 1 +#NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 80 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.ion similarity index 100% rename from tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.ion rename to tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.ion diff --git a/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refaimd b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refaimd new file mode 100644 index 00000000..5d16b44e --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refaimd @@ -0,0 +1,1157 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPH ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPH_HAMIL: Hamiltonian of the NPH system, formula (10) in (E. Hernandez, 2001) with M_s (thermostat Mass) = 0 and S = 1, so no thermostat contribution. Unit = Ha +:Desc_NPH_Enthalpy: Enthalpy of the NPH system (or generalized enthalpy in case of anisotropic stress). This quantity is same as NPH Hamiltonian (NPH_HAMIL) plus the initial NPH hamiltonian. Unit = Ha +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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Al: 5.9018291118E+00 +C - C: 6.0509496155E+00 +Al - C: 6.1390950306E+00 diff --git a/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refout b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refout new file mode 100644 index 00000000..28409f5e --- /dev/null +++ b/tests/Al18C2_NPH_full_flex/standard/Al18C2_NPH_full_flex.refout @@ -0,0 +1,647 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 14:08:59 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +WARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate. +FD_GRID: 76 76 76 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 30 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPH +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPH_SCALE_VECS: 1 2 3 +NPH_SCALE_CONSTRAINTS: none +NPH_ANGLES: 1 +NPH_BMASS: 0.5 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 6.18E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPH_full_flex +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 20 +NP_DOMAIN_PARAL: 1 1 3 +NP_DOMAIN_PHI_PARAL: 3 4 5 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 60 +Mesh spacing : 0.248648 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPH_full_flex.out_01 +MD output printed to : Al18C2_NPH_full_flex.aimd_01 +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.96 6.96 6.96 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 7.21 7.21 7.21 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 1.97 GB +Estimated memory per processor : 33.66 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6092742152E+00 2.178E-01 5.973 +2 -2.6449156352E+00 6.062E-01 1.750 +3 -2.6194694253E+00 3.465E-01 1.721 +4 -2.6168894089E+00 2.156E-01 1.707 +5 -2.6184911807E+00 2.751E-01 1.709 +6 -2.6160423945E+00 1.218E-01 1.690 +7 -2.6160188750E+00 1.180E-01 1.704 +8 -2.6159489523E+00 9.331E-02 1.694 +9 -2.6157124703E+00 9.906E-03 1.674 +10 -2.6157153826E+00 1.328E-02 1.671 +11 -2.6157117979E+00 4.535E-03 1.673 +12 -2.6157118968E+00 6.063E-04 1.659 +13 -2.6157121858E+00 6.727E-04 1.654 +14 -2.6157123363E+00 2.813E-04 1.628 +15 -2.6157123674E+00 1.850E-04 1.631 +16 -2.6157123857E+00 6.798E-05 1.611 +17 -2.6157123849E+00 2.346E-05 1.597 +18 -2.6157123852E+00 2.214E-05 1.576 +19 -2.6157123874E+00 3.810E-05 1.575 +20 -2.6157123872E+00 6.476E-06 1.577 +21 -2.6157123862E+00 2.400E-06 1.556 +22 -2.6157123870E+00 1.274E-06 1.531 +23 -2.6157123874E+00 6.671E-07 1.533 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157123874E+00 (Ha/atom) +Total free energy : -5.2314247747E+01 (Ha) +Band structure energy : -9.0952979915E+00 (Ha) +Exchange correlation energy : -2.0462262749E+01 (Ha) +Self and correction energy : -7.6945217010E+01 (Ha) +-Entropy*kb*T : -1.4401402531E-01 (Ha) +Fermi level : -2.8332764046E-02 (Ha) +RMS force : 1.0671807882E-02 (Ha/Bohr) +Maximum force : 1.3274761023E-02 (Ha/Bohr) +Time for force calculation : 0.059 (sec) +Pressure : -5.4299705557E+00 (GPa) +Maximum stress : 5.8022455634E+00 (GPa) +Time for stress calculation : 0.152 (sec) +MD step time : 43.137 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8969060788077 18.8968605644746 18.8968172803017 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248644 (Bohr) +Mesh spacing in y-direction : 0.248643 (Bohr) +Mesh spacing in z direction : 0.248642 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159453145E+00 3.771E-02 1.750 +2 -2.6165140776E+00 1.885E-01 1.733 +3 -2.6157887968E+00 5.290E-02 1.719 +4 -2.6159245108E+00 9.227E-02 1.724 +5 -2.6157320323E+00 3.545E-03 1.699 +6 -2.6157309384E+00 2.144E-03 1.697 +7 -2.6157309938E+00 9.750E-04 1.684 +8 -2.6157312715E+00 5.250E-04 1.679 +9 -2.6157314815E+00 3.426E-04 1.679 +10 -2.6157316213E+00 1.553E-04 1.656 +11 -2.6157316724E+00 7.449E-05 1.618 +12 -2.6157316790E+00 5.489E-05 1.607 +13 -2.6157316801E+00 8.768E-05 1.603 +14 -2.6157316805E+00 1.874E-05 1.606 +15 -2.6157316810E+00 5.925E-06 1.599 +16 -2.6157316815E+00 3.325E-06 1.580 +17 -2.6157316813E+00 2.073E-06 1.563 +18 -2.6157316839E+00 1.758E-06 1.555 +19 -2.6157316829E+00 8.137E-07 1.542 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157316829E+00 (Ha/atom) +Total free energy : -5.2314633659E+01 (Ha) +Band structure energy : -9.0959882644E+00 (Ha) +Exchange correlation energy : -2.0462742230E+01 (Ha) +Self and correction energy : -7.6945216544E+01 (Ha) +-Entropy*kb*T : -1.4390662324E-01 (Ha) +Fermi level : -2.8355567976E-02 (Ha) +RMS force : 1.0685595228E-02 (Ha/Bohr) +Maximum force : 1.3505718931E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4296548882E+00 (GPa) +Maximum stress : 5.8059573203E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 31.924 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8961990092167 18.8960616739701 18.8959318921879 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248634 (Bohr) +Mesh spacing in y-direction : 0.248632 (Bohr) +Mesh spacing in z direction : 0.248631 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159887795E+00 3.836E-02 1.749 +2 -2.6165801663E+00 1.901E-01 1.746 +3 -2.6158311971E+00 5.426E-02 1.724 +4 -2.6159688691E+00 9.340E-02 1.754 +5 -2.6157718321E+00 3.603E-03 1.921 +6 -2.6157706803E+00 2.224E-03 1.708 +7 -2.6157707171E+00 9.917E-04 1.697 +8 -2.6157710050E+00 5.342E-04 1.689 +9 -2.6157712259E+00 3.533E-04 1.705 +10 -2.6157713731E+00 1.590E-04 1.679 +11 -2.6157714271E+00 7.773E-05 1.656 +12 -2.6157714345E+00 5.855E-05 1.631 +13 -2.6157714354E+00 9.656E-05 1.612 +14 -2.6157714357E+00 1.846E-05 1.650 +15 -2.6157714363E+00 6.270E-06 1.605 +16 -2.6157714371E+00 3.702E-06 1.611 +17 -2.6157714367E+00 2.383E-06 1.588 +18 -2.6157714392E+00 1.772E-06 1.584 +19 -2.6157714388E+00 7.683E-07 1.554 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157714388E+00 (Ha/atom) +Total free energy : -5.2315428776E+01 (Ha) +Band structure energy : -9.0967767746E+00 (Ha) +Exchange correlation energy : -2.0463959202E+01 (Ha) +Self and correction energy : -7.6945216223E+01 (Ha) +-Entropy*kb*T : -1.4373359552E-01 (Ha) +Fermi level : -2.8386604332E-02 (Ha) +RMS force : 1.0744109791E-02 (Ha/Bohr) +Maximum force : 1.3772644110E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4282059658E+00 (GPa) +Maximum stress : 5.8097442547E+00 (GPa) +Time for stress calculation : 0.147 (sec) +MD step time : 32.524 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.895139401909 18.894863173238 18.894603548499 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.24862 (Bohr) +Mesh spacing in y-direction : 0.248617 (Bohr) +Mesh spacing in z direction : 0.248613 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157721901E+00 3.396E-03 1.643 +2 -2.6158309711E+00 3.291E-03 1.707 +3 -2.6158339262E+00 1.173E-02 1.702 +4 -2.6158314840E+00 4.766E-03 1.682 +5 -2.6158310724E+00 1.756E-04 1.636 +6 -2.6158310721E+00 5.591E-05 1.626 +7 -2.6158310721E+00 3.817E-05 1.635 +8 -2.6158310738E+00 2.116E-05 1.633 +9 -2.6158310738E+00 1.081E-05 1.641 +10 -2.6158310740E+00 4.456E-06 1.615 +11 -2.6158310764E+00 1.732E-06 1.601 +12 -2.6158310739E+00 9.192E-07 1.572 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158310739E+00 (Ha/atom) +Total free energy : -5.2316621478E+01 (Ha) +Band structure energy : -9.0976578501E+00 (Ha) +Exchange correlation energy : -2.0465911522E+01 (Ha) +Self and correction energy : -7.6945216371E+01 (Ha) +-Entropy*kb*T : -1.4349316520E-01 (Ha) +Fermi level : -2.8425144418E-02 (Ha) +RMS force : 1.0855688887E-02 (Ha/Bohr) +Maximum force : 1.4071676597E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4256380365E+00 (GPa) +Maximum stress : 5.8135818946E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 20.316 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8937281578722 18.893265226623 18.8928320835727 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248602 (Bohr) +Mesh spacing in y-direction : 0.248596 (Bohr) +Mesh spacing in z direction : 0.24859 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158512013E+00 3.349E-03 1.650 +2 -2.6159093950E+00 1.597E-03 1.670 +3 -2.6159126147E+00 1.313E-02 1.672 +4 -2.6159096928E+00 2.783E-04 1.636 +5 -2.6159097131E+00 9.128E-04 1.635 +6 -2.6159096967E+00 1.164E-04 1.626 +7 -2.6159096927E+00 2.577E-05 1.610 +8 -2.6159096950E+00 1.312E-05 1.600 +9 -2.6159096953E+00 8.518E-06 1.604 +10 -2.6159096955E+00 4.586E-06 1.592 +11 -2.6159096949E+00 2.079E-06 1.576 +12 -2.6159096929E+00 1.056E-06 1.547 +13 -2.6159096953E+00 5.670E-07 1.544 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159096953E+00 (Ha/atom) +Total free energy : -5.2318193906E+01 (Ha) +Band structure energy : -9.0985957149E+00 (Ha) +Exchange correlation energy : -2.0468602206E+01 (Ha) +Self and correction energy : -7.6945216772E+01 (Ha) +-Entropy*kb*T : -1.4318392656E-01 (Ha) +Fermi level : -2.8469954000E-02 (Ha) +RMS force : 1.1017305706E-02 (Ha/Bohr) +Maximum force : 1.4399103704E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4219867854E+00 (GPa) +Maximum stress : 5.8174467263E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 21.557 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.891966347183 18.8912682020003 18.8906173432828 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248579 (Bohr) +Mesh spacing in y-direction : 0.248569 (Bohr) +Mesh spacing in z direction : 0.248561 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159491908E+00 3.375E-03 1.633 +2 -2.6160086084E+00 1.638E-03 1.684 +3 -2.6160113629E+00 1.130E-02 1.695 +4 -2.6160090193E+00 2.369E-03 1.654 +5 -2.6160089114E+00 3.573E-04 1.637 +6 -2.6160089106E+00 6.556E-05 1.637 +7 -2.6160089096E+00 3.827E-05 1.635 +8 -2.6160089111E+00 2.354E-05 1.629 +9 -2.6160089113E+00 1.264E-05 1.631 +10 -2.6160089116E+00 5.536E-06 1.610 +11 -2.6160089134E+00 2.120E-06 1.588 +12 -2.6160089114E+00 1.233E-06 1.340 +13 -2.6160089132E+00 1.192E-06 1.542 +14 -2.6160089143E+00 7.975E-07 1.539 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160089143E+00 (Ha/atom) +Total free energy : -5.2320178287E+01 (Ha) +Band structure energy : -9.0996156031E+00 (Ha) +Exchange correlation energy : -2.0472041483E+01 (Ha) +Self and correction energy : -7.6945217134E+01 (Ha) +-Entropy*kb*T : -1.4280434573E-01 (Ha) +Fermi level : -2.8520893094E-02 (Ha) +RMS force : 1.1215195500E-02 (Ha/Bohr) +Maximum force : 1.4750864053E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4173082775E+00 (GPa) +Maximum stress : 5.8213611868E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 25.870 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8898552008476 18.8888726684425 18.8879591855561 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248551 (Bohr) +Mesh spacing in y-direction : 0.248538 (Bohr) +Mesh spacing in z direction : 0.248526 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160704294E+00 3.395E-03 1.640 +2 -2.6161297706E+00 2.678E-03 1.676 +3 -2.6161328479E+00 1.169E-02 1.689 +4 -2.6161302400E+00 3.858E-03 1.649 +5 -2.6161299710E+00 2.974E-04 1.624 +6 -2.6161299699E+00 5.459E-05 1.627 +7 -2.6161299701E+00 3.235E-05 1.620 +8 -2.6161299721E+00 1.760E-05 1.622 +9 -2.6161299717E+00 9.479E-06 1.608 +10 -2.6161299721E+00 4.355E-06 1.614 +11 -2.6161299733E+00 1.726E-06 1.589 +12 -2.6161299712E+00 8.758E-07 1.564 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161299712E+00 (Ha/atom) +Total free energy : -5.2322599423E+01 (Ha) +Band structure energy : -9.1007596027E+00 (Ha) +Exchange correlation energy : -2.0476235781E+01 (Ha) +Self and correction energy : -7.6945216990E+01 (Ha) +-Entropy*kb*T : -1.4235234059E-01 (Ha) +Fermi level : -2.8578254889E-02 (Ha) +RMS force : 1.1438253828E-02 (Ha/Bohr) +Maximum force : 1.5120463831E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4115846236E+00 (GPa) +Maximum stress : 5.8252949771E+00 (GPa) +Time for stress calculation : 0.147 (sec) +MD step time : 20.117 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8873961119305 18.8860793984257 18.8848574853724 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248518 (Bohr) +Mesh spacing in y-direction : 0.248501 (Bohr) +Mesh spacing in z direction : 0.248485 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6162113444E+00 3.456E-03 1.654 +2 -2.6162724640E+00 7.193E-03 1.671 +3 -2.6162738573E+00 1.102E-02 1.691 +4 -2.6162725959E+00 5.510E-03 1.683 +5 -2.6162718968E+00 1.678E-04 1.647 +6 -2.6162719005E+00 5.760E-05 1.633 +7 -2.6162719010E+00 3.752E-05 1.640 +8 -2.6162719024E+00 2.045E-05 1.640 +9 -2.6162719023E+00 1.115E-05 1.627 +10 -2.6162719028E+00 5.535E-06 1.618 +11 -2.6162719043E+00 2.103E-06 1.595 +12 -2.6162719026E+00 1.228E-06 1.566 +13 -2.6162719037E+00 5.283E-07 1.544 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162719037E+00 (Ha/atom) +Total free energy : -5.2325438073E+01 (Ha) +Band structure energy : -9.1019998217E+00 (Ha) +Exchange correlation energy : -2.0481200717E+01 (Ha) +Self and correction energy : -7.6945217074E+01 (Ha) +-Entropy*kb*T : -1.4182513240E-01 (Ha) +Fermi level : -2.8641026405E-02 (Ha) +RMS force : 1.1679060837E-02 (Ha/Bohr) +Maximum force : 1.5602314247E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.4047994225E+00 (GPa) +Maximum stress : 5.8292182257E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 22.301 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8845906383962 18.8828893679966 18.8813121399506 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248481 (Bohr) +Mesh spacing in y-direction : 0.248459 (Bohr) +Mesh spacing in z direction : 0.248438 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163730944E+00 3.404E-03 1.649 +2 -2.6164335166E+00 2.358E-03 1.673 +3 -2.6164376277E+00 1.485E-02 1.686 +4 -2.6164338695E+00 1.734E-03 1.655 +5 -2.6164338154E+00 6.548E-04 1.643 +6 -2.6164338045E+00 7.107E-05 1.640 +7 -2.6164338049E+00 3.069E-05 1.634 +8 -2.6164338065E+00 1.945E-05 1.639 +9 -2.6164338062E+00 1.139E-05 1.618 +10 -2.6164338064E+00 6.208E-06 1.613 +11 -2.6164338072E+00 2.350E-06 1.616 +12 -2.6164338054E+00 1.703E-06 1.571 +13 -2.6164338076E+00 2.714E-06 1.546 +14 -2.6164338067E+00 1.072E-06 1.549 +15 -2.6164338059E+00 2.536E-07 1.553 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164338059E+00 (Ha/atom) +Total free energy : -5.2328676118E+01 (Ha) +Band structure energy : -9.1033535746E+00 (Ha) +Exchange correlation energy : -2.0486939743E+01 (Ha) +Self and correction energy : -7.6945217431E+01 (Ha) +-Entropy*kb*T : -1.4122074642E-01 (Ha) +Fermi level : -2.8708794173E-02 (Ha) +RMS force : 1.1932406428E-02 (Ha/Bohr) +Maximum force : 1.6363572047E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.3968434589E+00 (GPa) +Maximum stress : 5.8330492725E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 24.926 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8814405131214 18.8793037681698 18.8773230784659 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.24844 (Bohr) +Mesh spacing in y-direction : 0.248412 (Bohr) +Mesh spacing in z direction : 0.248386 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6165562171E+00 3.458E-03 1.638 +2 -2.6166174384E+00 4.483E-03 1.667 +3 -2.6166208260E+00 1.388E-02 1.677 +4 -2.6166179224E+00 4.555E-03 1.661 +5 -2.6166174550E+00 2.060E-04 1.637 +6 -2.6166174577E+00 5.752E-05 1.634 +7 -2.6166174585E+00 3.652E-05 1.628 +8 -2.6166174598E+00 1.793E-05 1.615 +9 -2.6166174597E+00 9.949E-06 1.605 +10 -2.6166174601E+00 5.230E-06 1.598 +11 -2.6166174606E+00 2.368E-06 1.591 +12 -2.6166174587E+00 1.138E-06 1.575 +13 -2.6166174601E+00 9.392E-07 1.538 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6166174601E+00 (Ha/atom) +Total free energy : -5.2332349203E+01 (Ha) +Band structure energy : -9.1048366760E+00 (Ha) +Exchange correlation energy : -2.0493472640E+01 (Ha) +Self and correction energy : -7.6945218084E+01 (Ha) +-Entropy*kb*T : -1.4053906283E-01 (Ha) +Fermi level : -2.8781962708E-02 (Ha) +RMS force : 1.2194531494E-02 (Ha/Bohr) +Maximum force : 1.7175366261E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.3877342962E+00 (GPa) +Maximum stress : 5.8368465094E+00 (GPa) +Time for stress calculation : 0.146 (sec) +MD step time : 21.657 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8779476365588 18.8753240141124 18.8728902606944 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248394 (Bohr) +Mesh spacing in y-direction : 0.24836 (Bohr) +Mesh spacing in z direction : 0.248328 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6167654829E+00 3.423E-03 1.651 +2 -2.6168265040E+00 9.364E-04 1.657 +3 -2.6168279524E+00 7.749E-03 1.670 +4 -2.6168269065E+00 6.773E-04 1.647 +5 -2.6168269311E+00 1.130E-03 1.631 +6 -2.6168268991E+00 6.724E-05 1.631 +7 -2.6168268984E+00 3.426E-05 1.614 +8 -2.6168269002E+00 2.235E-05 1.623 +9 -2.6168269002E+00 1.246E-05 1.633 +10 -2.6168269000E+00 6.287E-06 1.601 +11 -2.6168269013E+00 2.244E-06 1.603 +12 -2.6168269005E+00 1.101E-06 1.540 +13 -2.6168269016E+00 3.654E-06 1.550 +14 -2.6168269016E+00 8.079E-07 1.537 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6168269016E+00 (Ha/atom) +Total free energy : -5.2336538033E+01 (Ha) +Band structure energy : -9.1064506646E+00 (Ha) +Exchange correlation energy : -2.0500839328E+01 (Ha) +Self and correction energy : -7.6945219324E+01 (Ha) +-Entropy*kb*T : -1.3977553930E-01 (Ha) +Fermi level : -2.8860563366E-02 (Ha) +RMS force : 1.2462826726E-02 (Ha/Bohr) +Maximum force : 1.8040157502E-02 (Ha/Bohr) +Time for force calculation : 0.058 (sec) +Pressure : -5.3775255815E+00 (GPa) +Maximum stress : 5.8407056535E+00 (GPa) +Time for stress calculation : 0.146 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 288.004 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd deleted file mode 100644 index 05a48a88..00000000 --- a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refaimd +++ /dev/null @@ -1,939 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 60.08 -:TWIST: 0 -:TEL: 2400 -:TIO: 2400 -:TEN: -2.6048845452E+00 -:KEN: 1.0830495547E-02 -:KENIG: 1.1400521628E-02 -:FEN: -2.6157150407E+00 -:UEN: -2.6085105467E+00 -:TSEN: -7.2044939770E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 - 0.0000000000E+00 0.0000000000E+00 1.2598160659E+01 - 0.0000000000E+00 6.2990803296E+00 0.0000000000E+00 - 0.0000000000E+00 6.2990803296E+00 6.2990803296E+00 - 0.0000000000E+00 6.2990803296E+00 1.2598160659E+01 - 0.0000000000E+00 1.2598160659E+01 0.0000000000E+00 - 0.0000000000E+00 1.2598160659E+01 6.2990803296E+00 - 0.0000000000E+00 1.2598160659E+01 1.2598160659E+01 - 6.2990803296E+00 0.0000000000E+00 0.0000000000E+00 - 6.2990803296E+00 0.0000000000E+00 6.2990803296E+00 - 6.2990803296E+00 0.0000000000E+00 1.2598160659E+01 - 6.2990803296E+00 6.2990803296E+00 0.0000000000E+00 - 6.2990803296E+00 6.2990803296E+00 6.2990803296E+00 - 6.2990803296E+00 6.2990803296E+00 1.2598160659E+01 - 6.2990803296E+00 1.2598160659E+01 0.0000000000E+00 - 6.2990803296E+00 1.2598160659E+01 6.2990803296E+00 - 6.2990803296E+00 1.2598160659E+01 1.2598160659E+01 - 1.2598160659E+01 0.0000000000E+00 0.0000000000E+00 - 1.2598160659E+01 0.0000000000E+00 6.2990803296E+00 -:V: - -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 - 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 - 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 - -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 - 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 - -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 - -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 - 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 - 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 - -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 - 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 - 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 - 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 - 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-1.4807479971E-02 -2.7463417756E-04 -2.1736625304E-03 - 5.4798348590E-03 -4.0804348732E-04 1.6145506098E-02 - -4.7417119600E-03 6.6822396650E-04 -1.5805666028E-02 -:LATVEC_SCALE: 1.8897235388E+01 1.8897235388E+01 1.8897232711E+01 -:STRIO: - -7.2133187944E-01 9.9838037106E-02 -1.4899018777E-01 - 9.9838037106E-02 -7.3571116017E-01 2.6182434491E-02 - -1.4899018777E-01 2.6182434491E-02 -4.9154570394E-01 -:STRESS: - 4.8234466803E+00 -1.6305778679E-02 -8.0772517777E-03 - -1.6305778679E-02 5.4606769007E+00 2.0494892395E-02 - -8.0772517777E-03 2.0494892395E-02 5.8066436295E+00 -:PRESIO: 6.4952958118E-01 -:PRES: -5.3635890702E+00 -:PRESIG: 6.9058051091E-01 -:MIND: -Al - Al: 5.9095534502E+00 -C - C: 1.9766162632E+01 -Al - C: 6.2152326074E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout deleted file mode 100644 index cf9b718c..00000000 --- a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.refout +++ /dev/null @@ -1,606 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:03:00 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 126 126 126 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 2400 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 72 -CHEB_DEGREE: 42 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 1 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 2400 -NPT_SCALE_VECS: 1 2 3 -NPT_SCALE_CONSTRAINTS: 12 -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 400 -TARGET_PRESSURE: 0.1 GPa -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-06 -POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-09 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.25E-05 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0 -MIXING_PARAMETER: 1 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -18.897259886000001 0.000000000000000 0.000000000000000 -0.000000000000000 18.897259886000001 0.000000000000000 -0.000000000000000 0.000000000000000 18.897259886000001 -Volume: 6.7483330373E+03 (Bohr^3) -Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 1 2 2 -NP_DOMAIN_PHI_PARAL: 4 4 6 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 96 -Mesh spacing : 0.149978 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.out -MD output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.aimd -Total number of atom types : 2 -Total number of atoms : 20 -Total number of electrons : 62 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 6.90 6.90 6.90 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 -Atomic mass : 12.011 -Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) -Number of atoms of type 2 : 2 -Estimated total memory usage : 8.13 GB -Estimated memory per processor : 86.74 MB -WARNING: Atoms are too close to boundary for b calculation. -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.5791960051E+00 2.171E-01 7.939 -2 -2.6335646653E+00 5.866E-01 2.460 -3 -2.6175417926E+00 2.849E-01 2.387 -4 -2.6168398332E+00 2.580E-01 2.421 -5 -2.6173118751E+00 2.240E-01 2.401 -6 -2.6158812384E+00 9.285E-02 2.387 -7 -2.6164697233E+00 1.778E-01 2.379 -8 -2.6157101921E+00 1.302E-02 2.344 -9 -2.6157145163E+00 1.250E-02 2.381 -10 -2.6157188479E+00 1.418E-02 2.395 -11 -2.6157152271E+00 7.979E-03 2.330 -12 -2.6157145512E+00 1.460E-03 2.294 -13 -2.6157148643E+00 1.051E-03 2.274 -14 -2.6157149469E+00 2.761E-04 2.869 -15 -2.6157150140E+00 1.650E-04 2.264 -16 -2.6157150364E+00 1.108E-04 2.187 -17 -2.6157150391E+00 4.107E-05 2.327 -18 -2.6157150411E+00 2.548E-05 2.146 -19 -2.6157150402E+00 2.152E-05 2.234 -20 -2.6157150406E+00 6.419E-06 1.818 -21 -2.6157150409E+00 3.255E-06 2.081 -22 -2.6157150407E+00 1.807E-06 2.060 -23 -2.6157150407E+00 9.585E-07 2.018 -Total number of SCF: 23 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157150407E+00 (Ha/atom) -Total free energy : -5.2314300814E+01 (Ha) -Band structure energy : -9.0955901268E+00 (Ha) -Exchange correlation energy : -2.0462212490E+01 (Ha) -Self and correction energy : -7.6945325391E+01 (Ha) --Entropy*kb*T : -1.4408987954E-01 (Ha) -Fermi level : -2.8344071508E-02 (Ha) -RMS force : 1.0663862651E-02 (Ha/Bohr) -Maximum force : 1.3273747868E-02 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Pressure : -5.4252795029E+00 (GPa) -Maximum stress : 5.7978303196E+00 (GPa) -Time for stress calculation : 0.176 (sec) -MD step time : 60.077 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972593431804 18.8972593431804 18.8972592863642 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159342678E+00 3.741E-02 2.468 -2 -2.6165033154E+00 1.869E-01 2.422 -3 -2.6157840036E+00 5.259E-02 2.415 -4 -2.6159155502E+00 9.114E-02 2.441 -5 -2.6157280664E+00 3.543E-03 2.365 -6 -2.6157269784E+00 2.056E-03 2.301 -7 -2.6157270864E+00 1.067E-03 1.509 -8 -2.6157273726E+00 5.789E-04 2.277 -9 -2.6157275923E+00 3.468E-04 2.297 -10 -2.6157277297E+00 1.603E-04 2.279 -11 -2.6157277771E+00 1.066E-04 2.194 -12 -2.6157277854E+00 6.889E-05 2.153 -13 -2.6157277862E+00 4.664E-05 2.147 -14 -2.6157277874E+00 1.274E-05 2.156 -15 -2.6157277878E+00 9.241E-06 2.127 -16 -2.6157277874E+00 3.492E-06 2.104 -17 -2.6157277892E+00 1.809E-06 2.166 -18 -2.6157277904E+00 6.559E-07 2.174 -Total number of SCF: 18 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157277904E+00 (Ha/atom) -Total free energy : -5.2314555807E+01 (Ha) -Band structure energy : -9.0965391020E+00 (Ha) -Exchange correlation energy : -2.0462553551E+01 (Ha) -Self and correction energy : -7.6945325713E+01 (Ha) --Entropy*kb*T : -1.4399150182E-01 (Ha) -Fermi level : -2.8372348571E-02 (Ha) -RMS force : 1.0677467080E-02 (Ha/Bohr) -Maximum force : 1.3505947560E-02 (Ha/Bohr) -Time for force calculation : 0.117 (sec) -Pressure : -5.4244788144E+00 (GPa) -Maximum stress : 5.8009761034E+00 (GPa) -Time for stress calculation : 0.175 (sec) -MD step time : 42.872 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972582577915 18.8972582577915 18.8972580867378 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159683986E+00 3.806E-02 2.483 -2 -2.6165670274E+00 1.900E-01 2.406 -3 -2.6158170031E+00 5.373E-02 2.391 -4 -2.6159505946E+00 9.216E-02 2.317 -5 -2.6157589212E+00 3.590E-03 1.631 -6 -2.6157577759E+00 2.148E-03 1.667 -7 -2.6157578658E+00 1.089E-03 1.501 -8 -2.6157581643E+00 5.950E-04 2.273 -9 -2.6157583925E+00 3.646E-04 1.503 -10 -2.6157585389E+00 1.642E-04 2.247 -11 -2.6157585904E+00 1.136E-04 1.443 -12 -2.6157585996E+00 6.609E-05 2.269 -13 -2.6157586003E+00 4.644E-05 1.353 -14 -2.6157586013E+00 1.391E-05 2.144 -15 -2.6157586019E+00 9.490E-06 2.155 -16 -2.6157586015E+00 3.367E-06 2.094 -17 -2.6157586030E+00 1.872E-06 2.072 -18 -2.6157586042E+00 6.706E-07 2.019 -Total number of SCF: 18 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157586042E+00 (Ha/atom) -Total free energy : -5.2315172084E+01 (Ha) -Band structure energy : -9.0978459285E+00 (Ha) -Exchange correlation energy : -2.0463517016E+01 (Ha) -Self and correction energy : -7.6945326809E+01 (Ha) --Entropy*kb*T : -1.4383617477E-01 (Ha) -Fermi level : -2.8414334355E-02 (Ha) -RMS force : 1.0736121341E-02 (Ha/Bohr) -Maximum force : 1.3774571958E-02 (Ha/Bohr) -Time for force calculation : 0.109 (sec) -Pressure : -5.4220882478E+00 (GPa) -Maximum stress : 5.8035203736E+00 (GPa) -Time for stress calculation : 0.171 (sec) -MD step time : 49.726 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972566301107 18.8972566301107 18.8972562866224 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6156887210E+00 3.573E-03 2.278 -2 -2.6158064349E+00 5.282E-03 1.534 -3 -2.6158085907E+00 9.439E-03 2.485 -4 -2.6158067174E+00 7.214E-04 1.395 -5 -2.6158068823E+00 3.033E-03 2.191 -6 -2.6158067302E+00 1.569E-04 1.401 -7 -2.6158067281E+00 4.816E-05 2.308 -8 -2.6158067282E+00 4.375E-05 1.354 -9 -2.6158067285E+00 2.756E-05 2.269 -10 -2.6158067294E+00 9.499E-06 1.338 -11 -2.6158067300E+00 6.672E-06 2.109 -12 -2.6158067317E+00 3.260E-06 2.059 -13 -2.6158067305E+00 4.849E-06 2.075 -14 -2.6158067322E+00 9.212E-07 2.076 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6158067322E+00 (Ha/atom) -Total free energy : -5.2316134644E+01 (Ha) -Band structure energy : -9.0994679460E+00 (Ha) -Exchange correlation energy : -2.0465114932E+01 (Ha) -Self and correction energy : -7.6945327848E+01 (Ha) --Entropy*kb*T : -1.4362202215E-01 (Ha) -Fermi level : -2.8469857747E-02 (Ha) -RMS force : 1.0847669667E-02 (Ha/Bohr) -Maximum force : 1.4075249090E-02 (Ha/Bohr) -Time for force calculation : 0.109 (sec) -Pressure : -5.4181792168E+00 (GPa) -Maximum stress : 5.8055241926E+00 (GPa) -Time for stress calculation : 0.171 (sec) -MD step time : 38.837 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972544601098 18.8972544601098 18.89725388501 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6157559379E+00 3.512E-03 2.275 -2 -2.6158708726E+00 3.031E-03 2.238 -3 -2.6158756552E+00 1.516E-02 1.451 -4 -2.6158718543E+00 2.791E-03 2.193 -5 -2.6158717147E+00 9.959E-04 2.163 -6 -2.6158717026E+00 1.178E-04 1.524 -7 -2.6158717006E+00 6.249E-05 2.172 -8 -2.6158717003E+00 3.654E-05 5.851 -9 -2.6158717014E+00 2.141E-05 2.142 -10 -2.6158717018E+00 1.020E-05 2.232 -11 -2.6158717027E+00 4.740E-06 1.435 -12 -2.6158717043E+00 3.190E-06 2.066 -13 -2.6158717028E+00 2.018E-06 2.032 -14 -2.6158717046E+00 2.217E-06 2.047 -15 -2.6158717049E+00 7.359E-07 2.018 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6158717049E+00 (Ha/atom) -Total free energy : -5.2317434099E+01 (Ha) -Band structure energy : -9.1013698196E+00 (Ha) -Exchange correlation energy : -2.0467356865E+01 (Ha) -Self and correction energy : -7.6945328245E+01 (Ha) --Entropy*kb*T : -1.4334663259E-01 (Ha) -Fermi level : -2.8537683710E-02 (Ha) -RMS force : 1.1008697230E-02 (Ha/Bohr) -Maximum force : 1.4402449177E-02 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Pressure : -5.4127428553E+00 (GPa) -Maximum stress : 5.8069763630E+00 (GPa) -Time for stress calculation : 0.170 (sec) -MD step time : 41.454 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972517469893 18.8972517469893 18.8972508798644 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6158370459E+00 3.514E-03 2.270 -2 -2.6159523144E+00 9.897E-04 2.215 -3 -2.6159534471E+00 2.609E-03 2.189 -4 -2.6159533676E+00 1.390E-03 1.652 -5 -2.6159533701E+00 1.340E-03 1.563 -6 -2.6159533441E+00 4.944E-04 1.407 -7 -2.6159533378E+00 7.063E-05 2.243 -8 -2.6159533375E+00 3.747E-05 2.162 -9 -2.6159533389E+00 2.446E-05 1.483 -10 -2.6159533391E+00 1.400E-05 2.140 -11 -2.6159533395E+00 3.988E-06 1.321 -12 -2.6159533413E+00 2.709E-06 2.069 -13 -2.6159533399E+00 1.946E-06 2.168 -14 -2.6159533417E+00 1.371E-06 2.023 -15 -2.6159533431E+00 5.129E-07 2.009 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6159533431E+00 (Ha/atom) -Total free energy : -5.2319066861E+01 (Ha) -Band structure energy : -9.1036000255E+00 (Ha) -Exchange correlation energy : -2.0470234809E+01 (Ha) -Self and correction energy : -7.6945328068E+01 (Ha) --Entropy*kb*T : -1.4300740385E-01 (Ha) -Fermi level : -2.8617827700E-02 (Ha) -RMS force : 1.1205495835E-02 (Ha/Bohr) -Maximum force : 1.4751627687E-02 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Pressure : -5.4057552778E+00 (GPa) -Maximum stress : 5.8078274294E+00 (GPa) -Time for stress calculation : 0.170 (sec) -MD step time : 40.075 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972484886197 18.8972484886197 18.8972472675005 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159358824E+00 3.522E-03 2.267 -2 -2.6160523469E+00 2.064E-03 2.350 -3 -2.6160552259E+00 9.194E-03 2.238 -4 -2.6160533229E+00 1.039E-03 2.199 -5 -2.6160534786E+00 3.046E-03 2.173 -6 -2.6160533247E+00 1.688E-04 2.211 -7 -2.6160533230E+00 5.960E-05 2.353 -8 -2.6160533224E+00 4.859E-05 2.224 -9 -2.6160533239E+00 3.341E-05 2.224 -10 -2.6160533242E+00 1.231E-05 1.339 -11 -2.6160533246E+00 6.353E-06 2.131 -12 -2.6160533265E+00 5.413E-06 1.245 -13 -2.6160533259E+00 4.668E-06 2.053 -14 -2.6160533255E+00 1.273E-06 1.469 -15 -2.6160533272E+00 4.852E-07 2.042 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6160533272E+00 (Ha/atom) -Total free energy : -5.2321066544E+01 (Ha) -Band structure energy : -9.1061861536E+00 (Ha) -Exchange correlation energy : -2.0473754374E+01 (Ha) -Self and correction energy : -7.6945327758E+01 (Ha) --Entropy*kb*T : -1.4260207375E-01 (Ha) -Fermi level : -2.8710386973E-02 (Ha) -RMS force : 1.1427453850E-02 (Ha/Bohr) -Maximum force : 1.5117737243E-02 (Ha/Bohr) -Time for force calculation : 0.109 (sec) -Pressure : -5.3973566896E+00 (GPa) -Maximum stress : 5.8082137027E+00 (GPa) -Time for stress calculation : 0.186 (sec) -MD step time : 37.038 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972446809219 18.8972446809219 18.897243041889 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6160541227E+00 3.523E-03 2.298 -2 -2.6161710575E+00 1.905E-03 2.246 -3 -2.6161747430E+00 1.249E-02 2.224 -4 -2.6161721235E+00 1.178E-03 2.195 -5 -2.6161722129E+00 2.126E-03 1.385 -6 -2.6161721168E+00 1.708E-04 2.170 -7 -2.6161721131E+00 6.587E-05 1.356 -8 -2.6161721126E+00 3.854E-05 2.151 -9 -2.6161721140E+00 2.540E-05 2.159 -10 -2.6161721145E+00 1.133E-05 2.135 -11 -2.6161721148E+00 6.226E-06 2.121 -12 -2.6161721166E+00 8.169E-06 2.074 -13 -2.6161721148E+00 3.290E-06 2.123 -14 -2.6161721173E+00 1.186E-06 2.067 -15 -2.6161721168E+00 5.746E-07 2.013 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6161721168E+00 (Ha/atom) -Total free energy : -5.2323442335E+01 (Ha) -Band structure energy : -9.1091234636E+00 (Ha) -Exchange correlation energy : -2.0477921142E+01 (Ha) -Self and correction energy : -7.6945327695E+01 (Ha) --Entropy*kb*T : -1.4212995607E-01 (Ha) -Fermi level : -2.8814609811E-02 (Ha) -RMS force : 1.1667624781E-02 (Ha/Bohr) -Maximum force : 1.5525987760E-02 (Ha/Bohr) -Time for force calculation : 0.110 (sec) -Pressure : -5.3875438668E+00 (GPa) -Maximum stress : 5.8081599715E+00 (GPa) -Time for stress calculation : 0.170 (sec) -MD step time : 34.901 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972403172684 18.8972403172684 18.8972381939712 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6161903652E+00 3.542E-03 2.274 -2 -2.6163080286E+00 2.785E-03 2.295 -3 -2.6163120765E+00 1.266E-02 1.892 -4 -2.6163092545E+00 3.614E-03 2.180 -5 -2.6163090382E+00 1.135E-03 2.176 -6 -2.6163090245E+00 1.314E-04 2.187 -7 -2.6163090239E+00 7.249E-05 2.145 -8 -2.6163090228E+00 4.393E-05 2.134 -9 -2.6163090248E+00 2.553E-05 1.854 -10 -2.6163090246E+00 1.138E-05 1.930 -11 -2.6163090254E+00 5.576E-06 1.744 -12 -2.6163090272E+00 2.114E-06 2.150 -13 -2.6163090259E+00 9.576E-07 2.048 -Total number of SCF: 13 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6163090259E+00 (Ha/atom) -Total free energy : -5.2326180517E+01 (Ha) -Band structure energy : -9.1124096563E+00 (Ha) -Exchange correlation energy : -2.0482732350E+01 (Ha) -Self and correction energy : -7.6945327923E+01 (Ha) --Entropy*kb*T : -1.4159124922E-01 (Ha) -Fermi level : -2.8929443196E-02 (Ha) -RMS force : 1.1920403179E-02 (Ha/Bohr) -Maximum force : 1.6266976512E-02 (Ha/Bohr) -Time for force calculation : 0.108 (sec) -Pressure : -5.3762706631E+00 (GPa) -Maximum stress : 5.8076183760E+00 (GPa) -Time for stress calculation : 0.168 (sec) -MD step time : 30.295 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972353879507 18.8972353879507 18.8972327110441 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149978 (Bohr) -Mesh spacing in y-direction : 0.149978 (Bohr) -Mesh spacing in z direction : 0.149978 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6163435989E+00 3.567E-03 2.274 -2 -2.6164622918E+00 3.316E-03 2.238 -3 -2.6164664384E+00 1.299E-02 2.252 -4 -2.6164635906E+00 4.238E-03 2.200 -5 -2.6164632701E+00 1.030E-03 1.858 -6 -2.6164632629E+00 1.370E-04 1.629 -7 -2.6164632625E+00 7.535E-05 1.350 -8 -2.6164632622E+00 4.658E-05 2.157 -9 -2.6164632637E+00 2.518E-05 2.162 -10 -2.6164632643E+00 1.171E-05 2.132 -11 -2.6164632642E+00 5.913E-06 2.352 -12 -2.6164632660E+00 2.125E-06 2.135 -13 -2.6164632645E+00 9.745E-07 2.046 -Total number of SCF: 13 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6164632645E+00 (Ha/atom) -Total free energy : -5.2329265289E+01 (Ha) -Band structure energy : -9.1160637063E+00 (Ha) -Exchange correlation energy : -2.0488173629E+01 (Ha) -Self and correction energy : -7.6945328427E+01 (Ha) --Entropy*kb*T : -1.4098756363E-01 (Ha) -Fermi level : -2.9054390130E-02 (Ha) -RMS force : 1.2181492119E-02 (Ha/Bohr) -Maximum force : 1.7054983340E-02 (Ha/Bohr) -Time for force calculation : 0.110 (sec) -Pressure : -5.3635890702E+00 (GPa) -Maximum stress : 5.8066436295E+00 (GPa) -Time for stress calculation : 0.169 (sec) -MD step time : 32.486 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 407.953 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd deleted file mode 100644 index 8d93eec0..00000000 --- a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refaimd +++ /dev/null @@ -1,939 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 9.86 -:TWIST: 0 -:TEL: 2400 -:TIO: 2400 -:TEN: -2.6049230388E+00 -:KEN: 1.0830495547E-02 -:KENIG: 1.1400521628E-02 -:FEN: -2.6157535344E+00 -:UEN: -2.6085495644E+00 -:TSEN: -7.2039699802E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 - 0.0000000000E+00 0.0000000000E+00 1.2598160659E+01 - 0.0000000000E+00 6.2990803296E+00 0.0000000000E+00 - 0.0000000000E+00 6.2990803296E+00 6.2990803296E+00 - 0.0000000000E+00 6.2990803296E+00 1.2598160659E+01 - 0.0000000000E+00 1.2598160659E+01 0.0000000000E+00 - 0.0000000000E+00 1.2598160659E+01 6.2990803296E+00 - 0.0000000000E+00 1.2598160659E+01 1.2598160659E+01 - 6.2990803296E+00 0.0000000000E+00 0.0000000000E+00 - 6.2990803296E+00 0.0000000000E+00 6.2990803296E+00 - 6.2990803296E+00 0.0000000000E+00 1.2598160659E+01 - 6.2990803296E+00 6.2990803296E+00 0.0000000000E+00 - 6.2990803296E+00 6.2990803296E+00 6.2990803296E+00 - 6.2990803296E+00 6.2990803296E+00 1.2598160659E+01 - 6.2990803296E+00 1.2598160659E+01 0.0000000000E+00 - 6.2990803296E+00 1.2598160659E+01 6.2990803296E+00 - 6.2990803296E+00 1.2598160659E+01 1.2598160659E+01 - 1.2598160659E+01 0.0000000000E+00 0.0000000000E+00 - 1.2598160659E+01 0.0000000000E+00 6.2990803296E+00 -:V: - -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 - 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 - 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 - -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 - 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 - -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 - -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 - 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 - 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 - -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 - 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 - 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 - 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 - 7.8609552254E-04 3.4903251115E-04 -5.0995713773E-05 - -6.9672186847E-04 5.7127171699E-04 -2.9842613860E-04 - 6.0936489813E-05 -8.3800668387E-04 -5.9302851573E-05 - -3.2116552146E-04 5.9649571820E-04 -2.8067877708E-05 - -1.4190760424E-04 9.6824119483E-06 -4.3002551677E-04 - 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 - -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 -:F: - -3.1389193602E-03 1.9767598293E-07 3.3093236538E-04 - -3.1409344222E-03 1.8481711775E-07 -3.3166991070E-04 - 1.1745587453E-02 1.6110446742E-07 2.6881551194E-07 - 1.2531317867E-02 -2.4388148428E-04 1.2598848231E-04 - 1.2531360983E-02 -2.4404783870E-04 -1.2549509058E-04 - 1.3289371023E-02 -5.3780059648E-05 -1.4210441463E-07 - 1.2531307933E-02 2.4368674075E-04 1.2596695809E-04 - 1.2531340434E-02 2.4386550115E-04 -1.2546782726E-04 - 1.3289345112E-02 5.3613274240E-05 -1.4414288701E-07 - 3.1776810471E-03 1.8400378422E-07 3.3174696686E-04 - 3.1754066371E-03 1.7729783141E-07 -3.3260131530E-04 - -1.1745050094E-02 1.6014497580E-07 2.7411256810E-07 - -1.2529678143E-02 -2.4427682189E-04 1.2569268387E-04 - -1.2529589645E-02 -2.4436725252E-04 -1.2517598823E-04 - -1.3287231850E-02 -5.3611761914E-05 -1.4875200020E-07 - -1.2529671037E-02 2.4409797598E-04 1.2566959688E-04 - -1.2529582752E-02 2.4419285359E-04 -1.2515554008E-04 - -1.3287214667E-02 5.3442281157E-05 -1.4747021913E-07 - -4.4908492963E-05 1.1601367644E-08 1.1874529179E-02 - -3.9938024459E-05 -1.0053431425E-08 -1.1874921018E-02 -:LATVEC_SCALE: 1.8897259886E+01 1.8897259886E+01 1.8897259886E+01 -:STRIO: - -7.0673226472E-01 7.4793787646E-02 -1.3794693761E-01 - 7.4793787646E-02 -7.2221946268E-01 2.9489630075E-02 - -1.3794693761E-01 2.9489630075E-02 -4.5977651246E-01 -:STRESS: - 4.9784390255E+00 2.0128628277E-08 3.6374913934E-06 - 2.0128628277E-08 5.5537409260E+00 -2.4070215903E-07 - 3.6374913934E-06 -2.4070215903E-07 5.8252447875E+00 -:PRESIO: 6.2957607995E-01 -:PRES: -5.4524749130E+00 -:PRESIG: 6.6271166311E-01 -:MIND: -Al - Al: 6.2990803296E+00 -C - C: 6.2990803296E+00 -Al - C: 6.2990803296E+00 -:MDSTEP: 2 -:MDTM: 6.91 -:TWIST: 0 -:TEL: 2400 -:TIO: 2400.96425550848 -:TEN: -2.6049222412E+00 -:KEN: 1.0834846949E-02 -:KENIG: 1.1405102052E-02 -:FEN: -2.6157570882E+00 -:UEN: -2.6085580075E+00 -:TSEN: -7.1990807140E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 1.8896926544E+01 2.8425250785E-02 1.8169604962E-02 - 1.4905567169E-03 1.8890757584E+01 6.3204558421E+00 - 2.7070601370E-02 1.8878486006E+01 1.2585433358E+01 - 1.8884085090E+01 6.2934411922E+00 1.8878699063E+01 - 1.2283287634E-02 6.3158239397E+00 6.2976734810E+00 - 1.8890586795E+01 6.3143627759E+00 1.2595685439E+01 - 1.8864860934E+01 1.2573649357E+01 1.0996858307E-02 - 2.2060183203E-03 1.2603583139E+01 6.3153287976E+00 - 1.9257917124E-02 1.2578553855E+01 1.2604229385E+01 - 6.2806880672E+00 1.8896135011E+01 1.8871711675E+01 - 6.3000104519E+00 7.9850278217E-04 6.2863428019E+00 - 6.3027088789E+00 1.8877616952E+01 1.2616134597E+01 - 6.3213642460E+00 6.2971369375E+00 1.5733871222E-02 - 6.3311429652E+00 6.3135011127E+00 6.2969675501E+00 - 6.2698150445E+00 6.3226953982E+00 1.2585822929E+01 - 6.3011639478E+00 1.2563524495E+01 1.8894811994E+01 - 6.2853673583E+00 1.2622828687E+01 6.2979154173E+00 - 6.2927517861E+00 1.2598562436E+01 1.2580382440E+01 - 1.2606371551E+01 7.5604876897E-03 1.2651138549E-02 - 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-1.4658329039E-02 -2.9017119446E-04 -1.9632538355E-03 - 4.9401598305E-03 -3.9326476090E-04 1.5488994627E-02 - -4.2297144825E-03 5.8640308637E-04 -1.5186152332E-02 -:LATVEC_SCALE: 1.8897240233E+01 1.8897240233E+01 1.8897238111E+01 -:STRIO: - -7.2067815296E-01 9.7347900913E-02 -1.4751002451E-01 - 9.7347900913E-02 -7.3613706366E-01 2.6593510761E-02 - -1.4751002451E-01 2.6593510761E-02 -4.8840795369E-01 -:STRESS: - 4.8681696733E+00 -1.4360908422E-02 -4.3734868606E-03 - -1.4360908422E-02 5.4966693142E+00 1.6861816939E-02 - -4.3734868606E-03 1.6861816939E-02 5.8268077883E+00 -:PRESIO: 6.4840772344E-01 -:PRES: -5.3972155919E+00 -:PRESIG: 6.8745137740E-01 -:MIND: -Al - Al: 5.9527002439E+00 -C - C: 1.9785330492E+01 -Al - C: 6.2257890229E+00 -:MDSTEP: 10 -:MDTM: 5.23 -:TWIST: 0 -:TEL: 2400 -:TIO: 2503.98500367893 -:TEN: -2.6052237490E+00 -:KEN: 1.1299749347E-02 -:KENIG: 1.1894472997E-02 -:FEN: -2.6165234984E+00 -:UEN: -2.6094767434E+00 -:TSEN: -7.0467549524E-03 -:NPT_NP_HAMIL: -7.8046327634E-05 -:R: - 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1.2458590198E+01 1.8882386485E+01 6.2040028086E+00 -:V: - -3.0786720229E-05 7.0082050347E-04 4.4074154695E-04 - 2.3344980653E-05 -1.6525971707E-04 5.1694992936E-04 - 7.2355658370E-04 -4.5839948962E-04 -3.1631926894E-04 - -2.3833082399E-04 -1.4228122763E-04 -4.4666526474E-04 - 3.7299276768E-04 4.0538603116E-04 -2.7690877227E-05 - -6.4569243847E-05 3.8275532625E-04 -5.6777340069E-05 - -6.9869904226E-04 -6.0113796812E-04 2.6313012588E-04 - 1.4206158707E-04 1.3384725450E-04 3.8801613795E-04 - 5.5183302922E-04 -4.7367665638E-04 1.4120024055E-04 - -4.3998448094E-04 -1.5046508502E-05 -6.2320039975E-04 - 5.6763021836E-05 8.9306008827E-06 -3.1022670489E-04 - 8.8966422184E-06 -4.8414938314E-04 4.4651370088E-04 - 4.5496150508E-04 -4.0520847219E-05 3.8534366697E-04 - 6.8647674490E-04 3.3865640654E-04 -5.1201904882E-05 - -7.9240240818E-04 5.8055869571E-04 -3.0700044678E-04 - -2.6769159960E-05 -8.4196029706E-04 -5.3070005344E-05 - -4.1560566153E-04 6.0074674573E-04 -2.4096741820E-05 - -2.4464499284E-04 8.3046762283E-06 -4.3162561945E-04 - 2.3828975580E-04 1.7668699214E-04 5.0613011272E-04 - -3.9350341718E-04 -3.6453407051E-05 -3.5791422650E-04 -:F: - -3.8178607711E-03 6.6673142068E-03 1.8791341847E-03 - -5.1867827308E-04 -2.9468279936E-03 2.3028950630E-03 - 1.1582512280E-02 -3.2707122551E-03 -3.6662966038E-03 - 1.0159029365E-02 -1.9153614492E-03 -1.2542768636E-03 - 1.1621887415E-02 1.9407079610E-03 1.8270453699E-03 - 1.5126311251E-02 5.3566075554E-03 7.2441024751E-04 - 9.8285375653E-03 -5.2551674955E-03 1.0424612745E-04 - 1.4366123208E-02 1.0782583289E-03 2.6916448414E-04 - 1.4361526448E-02 -1.7332742318E-03 -1.1352229109E-03 - -3.2844546374E-03 3.5392940415E-03 -4.2336067460E-03 - 7.3087539998E-03 -2.9452017461E-03 -1.5778707978E-03 - -1.1633221492E-02 -4.6162724731E-03 5.0021850657E-03 - -1.0453373810E-02 1.9089271399E-03 2.8562058418E-03 - -1.1077124281E-02 -1.3499412290E-03 -2.2389660660E-04 - -1.4990999082E-02 5.1512961688E-03 -3.6960008533E-03 - -1.0554193641E-02 -4.9030879647E-03 1.4735213419E-03 - -1.3976258943E-02 3.3247532349E-03 1.1692348809E-03 - -1.4796217926E-02 -2.8248964926E-04 -2.1755822835E-03 - 5.4895338109E-03 -4.2056275793E-04 1.6143909545E-02 - -4.7418324875E-03 6.7174060807E-04 -1.5789198487E-02 -:LATVEC_SCALE: 1.8897235286E+01 1.8897235286E+01 1.8897232612E+01 -:STRIO: - -7.2232193751E-01 9.9985896045E-02 -1.4924905353E-01 - 9.9985896045E-02 -7.3673748746E-01 2.6289501392E-02 - -1.4924905353E-01 2.6289501392E-02 -4.9209854815E-01 -:STRESS: - 4.8481715913E+00 -1.6296171037E-02 -8.0091932956E-03 - -1.6296171037E-02 5.4799753042E+00 2.0547083753E-02 - -8.0091932956E-03 2.0547083753E-02 5.8257439764E+00 -:PRESIO: 6.5038599104E-01 -:PRES: -5.3846302906E+00 -:PRESIG: 6.9142782570E-01 -:MIND: -Al - Al: 5.9094681381E+00 -C - C: 1.9766197544E+01 -Al - C: 6.2152626911E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout b/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout deleted file mode 100644 index caaad197..00000000 --- a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.refout +++ /dev/null @@ -1,600 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:39:34 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 63 63 63 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 2400 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 72 -CHEB_DEGREE: 25 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 1 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 2400 -NPT_SCALE_VECS: 1 2 3 -NPT_SCALE_CONSTRAINTS: 12 -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 400 -TARGET_PRESSURE: 0.1 GPa -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-06 -POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-09 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 9.00E-05 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0 -MIXING_PARAMETER: 1 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -18.897259886000001 0.000000000000000 0.000000000000000 -0.000000000000000 18.897259886000001 0.000000000000000 -0.000000000000000 0.000000000000000 18.897259886000001 -Volume: 6.7483330373E+03 (Bohr^3) -Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 1 1 2 -NP_DOMAIN_PHI_PARAL: 3 4 4 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 48 -Mesh spacing : 0.299957 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.out -MD output printed to : Al18C2_NPTNP_aeqb_c/temp_run/Al18C2_NPTNP_aeqb_c.aimd -Total number of atom types : 2 -Total number of atoms : 20 -Total number of electrons : 62 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 -Atomic mass : 12.011 -Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) -Number of atoms of type 2 : 2 -Estimated total memory usage : 1.02 GB -Estimated memory per processor : 21.69 MB -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6060398800E+00 2.032E-01 1.384 -2 -2.6385255256E+00 5.766E-01 0.401 -3 -2.6180007012E+00 2.684E-01 0.390 -4 -2.6166095995E+00 1.891E-01 0.394 -5 -2.6164056057E+00 1.450E-01 0.392 -6 -2.6162791012E+00 1.522E-01 0.389 -7 -2.6157673615E+00 3.496E-02 0.384 -8 -2.6157655368E+00 2.996E-02 0.383 -9 -2.6157607749E+00 2.175E-02 0.383 -10 -2.6157558875E+00 1.253E-02 0.385 -11 -2.6157532532E+00 3.931E-03 0.378 -12 -2.6157532799E+00 7.970E-04 0.376 -13 -2.6157534695E+00 3.356E-04 0.369 -14 -2.6157535146E+00 2.070E-04 0.368 -15 -2.6157535323E+00 7.974E-05 0.363 -16 -2.6157535313E+00 4.894E-05 0.362 -17 -2.6157535325E+00 1.754E-05 0.360 -18 -2.6157535330E+00 1.065E-05 0.355 -19 -2.6157535351E+00 4.042E-06 0.351 -20 -2.6157535340E+00 2.649E-06 0.347 -21 -2.6157535350E+00 1.751E-06 0.347 -22 -2.6157535351E+00 1.237E-06 0.343 -23 -2.6157535344E+00 8.528E-07 0.338 -Total number of SCF: 23 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157535344E+00 (Ha/atom) -Total free energy : -5.2315070688E+01 (Ha) -Band structure energy : -9.0973588728E+00 (Ha) -Exchange correlation energy : -2.0462168209E+01 (Ha) -Self and correction energy : -7.6944567485E+01 (Ha) --Entropy*kb*T : -1.4407939960E-01 (Ha) -Fermi level : -2.8356711115E-02 (Ha) -RMS force : 1.0668208541E-02 (Ha/Bohr) -Maximum force : 1.3289479843E-02 (Ha/Bohr) -Time for force calculation : 0.046 (sec) -Pressure : -5.4524749130E+00 (GPa) -Maximum stress : 5.8252447875E+00 (GPa) -Time for stress calculation : 0.080 (sec) -MD step time : 9.862 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972593404266 18.8972593404266 18.897259283577 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159704471E+00 3.763E-02 0.408 -2 -2.6165209011E+00 1.862E-01 0.388 -3 -2.6158145514E+00 5.328E-02 0.388 -4 -2.6159506864E+00 9.243E-02 0.385 -5 -2.6157573878E+00 3.521E-03 0.382 -6 -2.6157563249E+00 2.127E-03 0.380 -7 -2.6157563913E+00 9.785E-04 0.378 -8 -2.6157566724E+00 5.295E-04 0.377 -9 -2.6157568898E+00 3.374E-04 0.375 -10 -2.6157570259E+00 1.558E-04 0.371 -11 -2.6157570763E+00 7.824E-05 0.363 -12 -2.6157570829E+00 6.384E-05 0.359 -13 -2.6157570839E+00 9.330E-05 0.355 -14 -2.6157570845E+00 1.821E-05 0.358 -15 -2.6157570851E+00 6.222E-06 0.364 -16 -2.6157570855E+00 3.157E-06 0.353 -17 -2.6157570853E+00 1.850E-06 0.345 -18 -2.6157570882E+00 9.951E-07 0.344 -Total number of SCF: 18 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157570882E+00 (Ha/atom) -Total free energy : -5.2315141763E+01 (Ha) -Band structure energy : -9.0981181373E+00 (Ha) -Exchange correlation energy : -2.0462504684E+01 (Ha) -Self and correction energy : -7.6944575395E+01 (Ha) --Entropy*kb*T : -1.4398161428E-01 (Ha) -Fermi level : -2.8380080632E-02 (Ha) -RMS force : 1.0679385817E-02 (Ha/Bohr) -Maximum force : 1.3518515076E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4509519448E+00 (GPa) -Maximum stress : 5.8275378001E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 6.908 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972582496052 18.8972582496052 18.897258078472 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159957723E+00 3.809E-02 0.412 -2 -2.6165611840E+00 1.880E-01 0.389 -3 -2.6158387001E+00 5.421E-02 0.387 -4 -2.6159769618E+00 9.333E-02 0.386 -5 -2.6157798634E+00 3.577E-03 0.384 -6 -2.6157787426E+00 2.226E-03 0.379 -7 -2.6157787896E+00 1.003E-03 0.380 -8 -2.6157790810E+00 5.388E-04 0.376 -9 -2.6157793031E+00 3.593E-04 0.373 -10 -2.6157794520E+00 1.602E-04 0.371 -11 -2.6157795064E+00 8.126E-05 0.361 -12 -2.6157795139E+00 5.179E-05 0.360 -13 -2.6157795146E+00 6.505E-05 0.353 -14 -2.6157795150E+00 1.964E-05 0.355 -15 -2.6157795156E+00 6.279E-06 0.355 -16 -2.6157795159E+00 3.152E-06 0.349 -17 -2.6157795167E+00 2.037E-06 0.347 -18 -2.6157795186E+00 1.123E-06 0.346 -19 -2.6157795175E+00 3.957E-07 0.338 -Total number of SCF: 19 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6157795175E+00 (Ha/atom) -Total free energy : -5.2315590350E+01 (Ha) -Band structure energy : -9.0991150178E+00 (Ha) -Exchange correlation energy : -2.0463500637E+01 (Ha) -Self and correction energy : -7.6944599429E+01 (Ha) --Entropy*kb*T : -1.4382202775E-01 (Ha) -Fermi level : -2.8414873758E-02 (Ha) -RMS force : 1.0736301309E-02 (Ha/Bohr) -Maximum force : 1.3783759549E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4473827622E+00 (GPa) -Maximum stress : 5.8287806108E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 7.238 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972566139792 18.8972566139792 18.8972562703772 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6157725216E+00 4.108E-03 0.395 -2 -2.6158299089E+00 1.619E-02 0.378 -3 -2.6158242487E+00 4.115E-03 0.374 -4 -2.6158251591E+00 8.065E-03 0.373 -5 -2.6158240562E+00 1.802E-04 0.369 -6 -2.6158240574E+00 6.609E-05 0.364 -7 -2.6158240585E+00 5.211E-05 0.376 -8 -2.6158240589E+00 1.403E-05 0.363 -9 -2.6158240595E+00 6.583E-06 0.358 -10 -2.6158240593E+00 4.590E-06 0.357 -11 -2.6158240590E+00 1.478E-06 0.351 -12 -2.6158240574E+00 7.139E-07 0.351 -Total number of SCF: 12 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6158240574E+00 (Ha/atom) -Total free energy : -5.2316481148E+01 (Ha) -Band structure energy : -9.1004151949E+00 (Ha) -Exchange correlation energy : -2.0465148601E+01 (Ha) -Self and correction energy : -7.6944637813E+01 (Ha) --Entropy*kb*T : -1.4360384818E-01 (Ha) -Fermi level : -2.8465463458E-02 (Ha) -RMS force : 1.0847088673E-02 (Ha/Bohr) -Maximum force : 1.4080185021E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -5.4423382977E+00 (GPa) -Maximum stress : 5.8295335006E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 4.632 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972544337492 18.8972544337492 18.897253858544 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6158312552E+00 3.508E-03 0.383 -2 -2.6158866293E+00 5.433E-03 0.367 -3 -2.6158898553E+00 1.426E-02 0.372 -4 -2.6158865859E+00 1.472E-03 0.366 -5 -2.6158865408E+00 4.469E-04 0.362 -6 -2.6158865388E+00 7.080E-05 0.360 -7 -2.6158865387E+00 3.703E-05 0.359 -8 -2.6158865392E+00 2.045E-05 0.358 -9 -2.6158865399E+00 1.206E-05 0.362 -10 -2.6158865396E+00 6.123E-06 0.353 -11 -2.6158865406E+00 2.288E-06 0.349 -12 -2.6158865390E+00 1.959E-06 0.342 -13 -2.6158865399E+00 4.493E-06 0.335 -14 -2.6158865404E+00 1.319E-06 0.338 -15 -2.6158865416E+00 3.414E-07 0.336 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6158865416E+00 (Ha/atom) -Total free energy : -5.2317730833E+01 (Ha) -Band structure energy : -9.1019340715E+00 (Ha) -Exchange correlation energy : -2.0467459405E+01 (Ha) -Self and correction energy : -7.6944689700E+01 (Ha) --Entropy*kb*T : -1.4332325316E-01 (Ha) -Fermi level : -2.8529515478E-02 (Ha) -RMS force : 1.1007660100E-02 (Ha/Bohr) -Maximum force : 1.4403603031E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4357238338E+00 (GPa) -Maximum stress : 5.8296993850E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 5.568 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.897251708413 18.897251708413 18.8972508412711 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6159145924E+00 3.449E-03 0.385 -2 -2.6159679095E+00 3.089E-03 0.369 -3 -2.6159725927E+00 1.612E-02 0.372 -4 -2.6159682540E+00 2.007E-03 0.400 -5 -2.6159681669E+00 3.913E-04 0.361 -6 -2.6159681660E+00 6.785E-05 0.361 -7 -2.6159681659E+00 3.704E-05 0.357 -8 -2.6159681671E+00 1.922E-05 0.359 -9 -2.6159681669E+00 1.020E-05 0.356 -10 -2.6159681671E+00 5.073E-06 0.353 -11 -2.6159681679E+00 1.983E-06 0.350 -12 -2.6159681658E+00 1.487E-06 0.353 -13 -2.6159681667E+00 3.023E-06 0.335 -14 -2.6159681688E+00 1.609E-06 0.336 -15 -2.6159681687E+00 3.494E-07 0.336 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6159681687E+00 (Ha/atom) -Total free energy : -5.2319363374E+01 (Ha) -Band structure energy : -9.1037569159E+00 (Ha) -Exchange correlation energy : -2.0470425703E+01 (Ha) -Self and correction energy : -7.6944752292E+01 (Ha) --Entropy*kb*T : -1.4297613582E-01 (Ha) -Fermi level : -2.8608044373E-02 (Ha) -RMS force : 1.1204666621E-02 (Ha/Bohr) -Maximum force : 1.4752878886E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4277765962E+00 (GPa) -Maximum stress : 5.8293891818E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 5.609 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972484361565 18.8972484361565 18.8972472152472 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6160209703E+00 3.442E-03 0.380 -2 -2.6160731762E+00 2.969E-03 0.375 -3 -2.6160760519E+00 1.079E-02 0.379 -4 -2.6160734409E+00 1.865E-03 0.486 -5 -2.6160733965E+00 7.370E-04 0.364 -6 -2.6160733889E+00 6.512E-05 0.360 -7 -2.6160733879E+00 3.451E-05 0.361 -8 -2.6160733889E+00 1.960E-05 0.357 -9 -2.6160733897E+00 1.120E-05 0.356 -10 -2.6160733891E+00 5.519E-06 0.354 -11 -2.6160733901E+00 2.557E-06 0.349 -12 -2.6160733895E+00 1.109E-06 0.353 -13 -2.6160733899E+00 1.516E-06 0.340 -14 -2.6160733904E+00 3.931E-07 0.339 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6160733904E+00 (Ha/atom) -Total free energy : -5.2321467807E+01 (Ha) -Band structure energy : -9.1060343409E+00 (Ha) -Exchange correlation energy : -2.0474034765E+01 (Ha) -Self and correction energy : -7.6944820593E+01 (Ha) --Entropy*kb*T : -1.4255967247E-01 (Ha) -Fermi level : -2.8701822006E-02 (Ha) -RMS force : 1.1428249933E-02 (Ha/Bohr) -Maximum force : 1.5124289597E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.4186930042E+00 (GPa) -Maximum stress : 5.8287290003E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 5.377 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972446131766 18.8972446131766 18.8972429748038 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6161520566E+00 3.433E-03 0.380 -2 -2.6162035360E+00 4.308E-03 0.370 -3 -2.6162063445E+00 1.212E-02 0.372 -4 -2.6162043283E+00 6.175E-03 0.379 -5 -2.6162035766E+00 2.496E-04 0.361 -6 -2.6162035788E+00 6.041E-05 0.359 -7 -2.6162035791E+00 4.484E-05 0.358 -8 -2.6162035803E+00 1.946E-05 0.356 -9 -2.6162035805E+00 9.965E-06 0.354 -10 -2.6162035806E+00 5.028E-06 0.355 -11 -2.6162035812E+00 3.105E-06 0.349 -12 -2.6162035799E+00 9.838E-07 0.343 -Total number of SCF: 12 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6162035799E+00 (Ha/atom) -Total free energy : -5.2324071597E+01 (Ha) -Band structure energy : -9.1088709813E+00 (Ha) -Exchange correlation energy : -2.0478264321E+01 (Ha) -Self and correction energy : -7.6944887498E+01 (Ha) --Entropy*kb*T : -1.4207737371E-01 (Ha) -Fermi level : -2.8810296147E-02 (Ha) -RMS force : 1.1670785382E-02 (Ha/Bohr) -Maximum force : 1.5514501902E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -5.4085038724E+00 (GPa) -Maximum stress : 5.8277968194E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 4.557 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972402329924 18.8972402329924 18.8972381111291 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6163042908E+00 3.417E-03 0.381 -2 -2.6163549540E+00 3.778E-03 0.375 -3 -2.6163574655E+00 1.043E-02 0.413 -4 -2.6163552902E+00 3.718E-03 0.366 -5 -2.6163550564E+00 3.382E-04 0.366 -6 -2.6163550556E+00 6.442E-05 0.367 -7 -2.6163550555E+00 4.137E-05 0.359 -8 -2.6163550563E+00 2.046E-05 0.358 -9 -2.6163550567E+00 1.232E-05 0.356 -10 -2.6163550562E+00 5.365E-06 0.360 -11 -2.6163550580E+00 2.467E-06 0.349 -12 -2.6163550566E+00 9.767E-07 0.343 -Total number of SCF: 12 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6163550566E+00 (Ha/atom) -Total free energy : -5.2327101131E+01 (Ha) -Band structure energy : -9.1122352080E+00 (Ha) -Exchange correlation energy : -2.0483095514E+01 (Ha) -Self and correction energy : -7.6944946044E+01 (Ha) --Entropy*kb*T : -1.4153540997E-01 (Ha) -Fermi level : -2.8931283116E-02 (Ha) -RMS force : 1.1925854786E-02 (Ha/Bohr) -Maximum force : 1.6262496453E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : -5.3972155919E+00 (GPa) -Maximum stress : 5.8268077883E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 4.620 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 18.8972352858125 18.8972352858125 18.8972326115099 -CHEB_DEGREE: 25 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299956 (Bohr) -Mesh spacing in y-direction : 0.299956 (Bohr) -Mesh spacing in z direction : 0.299956 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6164730832E+00 3.385E-03 0.382 -2 -2.6165231200E+00 1.976E-03 0.370 -3 -2.6165268367E+00 1.371E-02 0.372 -4 -2.6165235682E+00 1.835E-03 0.366 -5 -2.6165235003E+00 5.296E-04 0.363 -6 -2.6165234972E+00 6.926E-05 0.363 -7 -2.6165234967E+00 3.221E-05 0.356 -8 -2.6165234982E+00 1.400E-05 0.358 -9 -2.6165234986E+00 8.639E-06 0.358 -10 -2.6165234988E+00 4.483E-06 0.351 -11 -2.6165234987E+00 2.191E-06 0.350 -12 -2.6165234980E+00 1.301E-06 0.342 -13 -2.6165234973E+00 1.066E-06 0.335 -14 -2.6165234984E+00 9.367E-07 0.339 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6165234984E+00 (Ha/atom) -Total free energy : -5.2330469968E+01 (Ha) -Band structure energy : -9.1160664236E+00 (Ha) -Exchange correlation energy : -2.0488525358E+01 (Ha) -Self and correction energy : -7.6944990650E+01 (Ha) --Entropy*kb*T : -1.4093509905E-01 (Ha) -Fermi level : -2.9062507360E-02 (Ha) -RMS force : 1.2188418965E-02 (Ha/Bohr) -Maximum force : 1.7056895084E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : -5.3846302906E+00 (GPa) -Maximum stress : 5.8257439764E+00 (GPa) -Time for stress calculation : 0.072 (sec) -MD step time : 5.231 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 59.643 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.inpt similarity index 92% rename from tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt rename to tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.inpt index abb8f541..014f964e 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/high_accuracy/Al18C2_NPTNP_aeqb_c.inpt +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.inpt @@ -27,12 +27,14 @@ MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whicheve #TWTIME: 1400 RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0.1 GPa +EXTERNAL_PRESSURE: 0.1 GPa NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 400 +NPT_NP_BMASS: 40 +#NPT_NP_ANGLES: 0 +NPT_SCALE_VECS: 1 2 NPT_SCALE_CONSTRAINTS: 12 -NSTATES: 72 +NSTATES: 80 # outputs # CALC_PRES: 1 diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.ion similarity index 100% rename from tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.ion rename to tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.ion diff --git a/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refaimd b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refaimd new file mode 100644 index 00000000..f7983da2 --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refaimd @@ -0,0 +1,1168 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr + + + + +:MDSTEP: 1 +:MDTM: 95.24 +:TWIST: 0 +:TEL: 2400 +:TIO: 2400.34102745402 +:TEN: -2.6048830082E+00 +:KEN: 1.0832034504E-02 +:KENIG: 1.1402141583E-02 +:FEN: -2.6157150427E+00 +:UEN: -2.6085105497E+00 +:TSEN: -7.2044930425E-03 +:NPT_NP_HAMIL: 3.0845115980E-05 +:SNOSE[0]: 1.0000000000E+00 +:SNOSE[1]: 0.0000000000E+00 +:R: + 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 6.2990803296E+00 + 0.0000000000E+00 0.0000000000E+00 1.2598160659E+01 + 0.0000000000E+00 6.2990803296E+00 0.0000000000E+00 + 0.0000000000E+00 6.2990803296E+00 6.2990803296E+00 + 0.0000000000E+00 6.2990803296E+00 1.2598160659E+01 + 0.0000000000E+00 1.2598160659E+01 0.0000000000E+00 + 0.0000000000E+00 1.2598160659E+01 6.2990803296E+00 + 0.0000000000E+00 1.2598160659E+01 1.2598160659E+01 + 6.2990803296E+00 0.0000000000E+00 0.0000000000E+00 + 6.2990803296E+00 0.0000000000E+00 6.2990803296E+00 + 6.2990803296E+00 0.0000000000E+00 1.2598160659E+01 + 6.2990803296E+00 6.2990803296E+00 0.0000000000E+00 + 6.2990803296E+00 6.2990803296E+00 6.2990803296E+00 + 6.2990803296E+00 6.2990803296E+00 1.2598160659E+01 + 6.2990803296E+00 1.2598160659E+01 0.0000000000E+00 + 6.2990803296E+00 1.2598160659E+01 6.2990803296E+00 + 6.2990803296E+00 1.2598160659E+01 1.2598160659E+01 + 1.2598160659E+01 0.0000000000E+00 0.0000000000E+00 + 1.2598160659E+01 0.0000000000E+00 6.2990803296E+00 +:V: + -6.7508383715E-06 6.8757511443E-04 4.3936260098E-04 + 3.7355668107E-05 -1.5727035196E-04 5.1719530241E-04 + 6.4986381738E-04 -4.5410617479E-04 -3.0784983002E-04 + -3.2394420293E-04 -1.3629699967E-04 -4.4900402391E-04 + 2.9184533820E-04 4.0511690293E-04 -3.3972671596E-05 + -1.6699314265E-04 3.6969183614E-04 -5.9863047141E-05 + -7.8895518395E-04 -5.9299532023E-04 2.6594886314E-04 + 4.8087383748E-05 1.3106944282E-04 3.9308979235E-04 + 4.6023591418E-04 -4.7427996968E-04 1.4680549611E-04 + -4.4621371268E-04 -2.7196365396E-05 -6.1810882351E-04 + 2.1175066025E-05 1.9314808568E-05 -3.0796047636E-04 + 9.2718370724E-05 -4.7512761917E-04 4.3477901232E-04 + 5.4429990961E-04 -4.6900723938E-05 3.8053215623E-04 + 7.8083614347E-04 3.4893054874E-04 -5.1048609500E-05 + -7.0230041644E-04 5.7124857392E-04 -2.9842620575E-04 + 5.5677155225E-05 -8.3790479758E-04 -5.9249898262E-05 + -3.2642487704E-04 5.9659761857E-04 -2.8120762688E-05 + -1.4748612137E-04 9.7054910337E-06 -4.3002558645E-04 + 1.9870161127E-04 1.8287978550E-04 2.9481470865E-04 + -3.6274799784E-04 -4.1742852422E-05 -1.4673925341E-04 +:F: + -3.1866258108E-03 1.5952726842E-07 3.2888275626E-04 + -3.1868127958E-03 1.5418399784E-07 -3.2888049918E-04 + 1.1727460436E-02 1.3912327029E-07 -1.0726009018E-07 + 1.2514180763E-02 -2.4252665419E-04 1.2603858707E-04 + 1.2514272584E-02 -2.4256390302E-04 -1.2589472614E-04 + 1.3273769749E-02 -5.5087819798E-05 -1.6128895991E-07 + 1.2514142618E-02 2.4237746676E-04 1.2603122773E-04 + 1.2514199178E-02 2.4240805985E-04 -1.2587687376E-04 + 1.3273686084E-02 5.4941100339E-05 -1.6347784961E-07 + 3.1913650751E-03 1.5447172049E-07 3.2899522468E-04 + 3.1910364899E-03 1.5004979420E-07 -3.2899350984E-04 + -1.1727660922E-02 1.4300665679E-07 -1.0852318157E-07 + -1.2514201252E-02 -2.4259249157E-04 1.2599954137E-04 + -1.2514294787E-02 -2.4261183806E-04 -1.2586138282E-04 + -1.3273733053E-02 -5.5067188352E-05 -1.5975853554E-07 + -1.2514188952E-02 2.4243071644E-04 1.2599840023E-04 + -1.2514238897E-02 2.4246423938E-04 -1.2583581035E-04 + -1.3273659686E-02 5.4914938505E-05 -1.6579539919E-07 + -4.5835623201E-06 1.6821591053E-08 1.1883442045E-02 + -4.1132571337E-06 -3.8105828341E-09 -1.1883178877E-02 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 6.7483330373E+03 +:LATVEC_SCALE: + 1.8897259886E+01 1.8897259886E+01 1.8897259886E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRIO: + 7.0617480897E-01 -7.6076991542E-02 1.3809311446E-01 + -7.6076991542E-02 7.2214981572E-01 -2.9244330384E-02 + 1.3809311446E-01 -2.9244330384E-02 4.6067199357E-01 +:STRESS: + 4.9507440804E+00 -1.9741297828E-08 5.9460670801E-07 + -1.9741297828E-08 5.5272928418E+00 -8.2407346628E-08 + 5.9460670801E-07 -8.2407346628E-08 5.7978462213E+00 +:CONSTRESS: + 2.8053078172E-01 -7.4793767904E-02 1.3794634300E-01 + -7.4793767904E-02 -2.8053078172E-01 -2.9489547668E-02 + 1.3794634300E-01 -2.9489547668E-02 -5.4380697089E+00 +:TOTSTRESS: + -4.5251000532E+00 -1.2832038969E-03 1.4617685227E-04 + -1.2832038969E-03 -4.5246122444E+00 2.4529969145E-04 + 1.4617685227E-04 2.4529969145E-04 1.0089548111E-01 +:PRESIO: 6.2966553942E-01 +:PRES: -5.4252943812E+00 +:CONPRES: -1.8126899030E+00 +:TOTPRES: -2.9829389388E+00 +:PRESIG: 6.6280583097E-01 +:MIND: +Al - Al: 6.2990803296E+00 +C - C: 6.2990803296E+00 +Al - C: 6.2990803296E+00 + + +:MDSTEP: 2 +:MDTM: 73.43 +:TWIST: 0 +:TEL: 2400 +:TIO: 2403.19561781406 +:TEN: -2.6048828988E+00 +:KEN: 1.0844916432E-02 +:KENIG: 1.1415701508E-02 +:FEN: -2.6157278152E+00 +:UEN: -2.6085282435E+00 +:TSEN: -7.1995717476E-03 +:NPT_NP_HAMIL: 3.5153989397E-05 +:SNOSE[0]: 1.0000036967E+00 +:SNOSE[1]: 4.3955572927E-07 +:R: + 1.8896920730E+01 2.8425242661E-02 1.8169533916E-02 + 1.4889621336E-03 1.8890753428E+01 6.3204561400E+00 + 2.7069965000E-02 1.8878481853E+01 1.2585433746E+01 + 1.8884080341E+01 6.2934398551E+00 1.8878699667E+01 + 1.2282690892E-02 6.3158226018E+00 6.2976736679E+00 + 1.8890582098E+01 6.3143613413E+00 1.2595685840E+01 + 1.8864856188E+01 1.2573646546E+01 1.0996860646E-02 + 2.2054221515E-03 1.2603580316E+01 6.3153289844E+00 + 1.9257368383E-02 1.2578551135E+01 1.2604229786E+01 + 6.2806871616E+00 1.8896130854E+01 1.8871712182E+01 + 6.3000096093E+00 7.9850164437E-04 6.2863431280E+00 + 6.3027080968E+00 1.8877612799E+01 1.2616134986E+01 + 6.3213633929E+00 6.2971356110E+00 1.5733882038E-02 + 6.3311421035E+00 6.3134997848E+00 6.2969677271E+00 + 6.2698141351E+00 6.3226939565E+00 1.2585823330E+01 + 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+:F: + -3.8210269254E-03 6.6459943680E-03 1.8855330777E-03 + -4.8799038262E-04 -2.9344529522E-03 2.3053916427E-03 + 1.1566059136E-02 -3.2744006036E-03 -3.6731976086E-03 + 1.0166787990E-02 -1.9099329236E-03 -1.2572011898E-03 + 1.1623149305E-02 1.9399681086E-03 1.8126294278E-03 + 1.5108177508E-02 5.3628627334E-03 7.4461918295E-04 + 9.8147064597E-03 -5.2427430432E-03 1.1907249265E-04 + 1.4366527420E-02 1.0643104211E-03 2.6033988677E-04 + 1.4374063195E-02 -1.7370445790E-03 -1.1402885395E-03 + -3.2740224861E-03 3.5373277125E-03 -4.2341461837E-03 + 7.2750178706E-03 -2.9336106963E-03 -1.5776988499E-03 + -1.1617601351E-02 -4.6049047246E-03 5.0035980099E-03 + -1.0459123311E-02 1.8991708789E-03 2.8476878854E-03 + -1.1076609789E-02 -1.3367984924E-03 -2.2426871758E-04 + -1.4973360450E-02 5.1290693165E-03 -3.6813246070E-03 + -1.0538452620E-02 -4.8915686660E-03 1.4532227042E-03 + -1.3977021365E-02 3.3012105375E-03 1.1898322135E-03 + -1.4807445061E-02 -2.7466970282E-04 -2.1736918988E-03 + 5.4800613440E-03 -4.0804893400E-04 1.6145202774E-02 + -4.7418964872E-03 6.6826124138E-04 -1.5805311703E-02 +:ANGLES: + 90.000 90.000 90.000 +:VOLUME: 6.7481816753E+03 +:LATVEC_SCALE: + 1.8897047956E+01 1.8897047956E+01 1.8897259886E+01 +:LatVec: + 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 + 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 +:STRIO: + 7.2625074969E-01 -1.0171817656E-01 1.5079575344E-01 + -1.0171817656E-01 7.4015303759E-01 -2.6186159339E-02 + 1.5079575344E-01 -2.6186159339E-02 4.9626434241E-01 +:STRESS: + 4.8235955761E+00 -1.6307379890E-02 -8.0756141713E-03 + -1.6307379890E-02 5.4610145135E+00 2.0497039592E-02 + -8.0756141713E-03 2.0497039592E-02 5.8065524690E+00 +:CONSTRESS: + 6.1988148859E-01 -1.6958251119E-01 1.5706811151E-01 + -1.6958251119E-01 -6.1988148859E-01 -4.6680073250E-02 + 1.5706811151E-01 -4.6680073250E-02 -5.4148161415E+00 +:TOTSTRESS: + -4.7172263150E+00 8.4171714518E-02 1.8032560933E-03 + 8.4171714518E-02 -4.1009799874E+00 -3.1256813995E-06 + 1.8032560933E-03 -3.1256813995E-06 1.0452801485E-01 +:PRESIO: 6.5422270990E-01 +:PRES: -5.3637208529E+00 +:CONPRES: -1.8049387138E+00 +:TOTPRES: -2.9045594292E+00 +:PRESIG: 6.8865548410E-01 +:MIND: +Al - Al: 5.9095623164E+00 +C - C: 6.0581700398E+00 +Al - C: 6.1454254876E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refout b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refout new file mode 100644 index 00000000..96f0b16d --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/high_accuracy/Al18C2_NPTNP_aeqb_ortho_c.refout @@ -0,0 +1,649 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 12:40:37 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 126 126 126 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 +NPT_SCALE_CONSTRAINTS: 12 +NPT_NP_ANGLES: 0 +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 40 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_aeqb_ortho_c +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 20 +NP_DOMAIN_PARAL: 1 1 3 +NP_DOMAIN_PHI_PARAL: 3 4 5 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 60 +Mesh spacing : 0.149978 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_aeqb_ortho_c.out +MD output printed to : Al18C2_NPTNP_aeqb_ortho_c.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.90 6.90 6.90 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 6.90 6.90 6.90 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 8.98 GB +Estimated memory per processor : 153.34 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.5861820496E+00 1.736E-01 14.083 +2 -2.6244864496E+00 5.142E-01 4.325 +3 -2.6150746774E+00 1.241E-01 4.223 +4 -2.6174340406E+00 2.737E-01 4.212 +5 -2.6157559178E+00 6.082E-02 4.207 +6 -2.6157658314E+00 5.247E-02 4.158 +7 -2.6157288087E+00 3.444E-02 4.105 +8 -2.6157105522E+00 5.104E-03 4.096 +9 -2.6157140245E+00 7.046E-03 4.065 +10 -2.6157143797E+00 1.055E-03 4.050 +11 -2.6157148701E+00 3.967E-04 4.012 +12 -2.6157149853E+00 3.712E-04 3.998 +13 -2.6157150306E+00 1.142E-04 3.918 +14 -2.6157150409E+00 1.017E-04 3.876 +15 -2.6157150417E+00 4.235E-05 3.857 +16 -2.6157150403E+00 1.414E-05 3.826 +17 -2.6157150409E+00 7.634E-06 3.804 +18 -2.6157150425E+00 3.597E-06 3.758 +19 -2.6157150423E+00 2.730E-06 3.700 +20 -2.6157150432E+00 1.029E-06 3.662 +21 -2.6157150427E+00 5.120E-07 3.627 +Total number of SCF: 21 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157150427E+00 (Ha/atom) +Total free energy : -5.2314300855E+01 (Ha) +Band structure energy : -9.0955826271E+00 (Ha) +Exchange correlation energy : -2.0462214385E+01 (Ha) +Self and correction energy : -7.6945325391E+01 (Ha) +-Entropy*kb*T : -1.4408986085E-01 (Ha) +Fermi level : -2.8343956785E-02 (Ha) +RMS force : 1.0663907521E-02 (Ha/Bohr) +Maximum force : 1.3273884060E-02 (Ha/Bohr) +Time for force calculation : 0.165 (sec) +Pressure : -5.4252943812E+00 (GPa) +Maximum stress : 5.7978462213E+00 (GPa) +Time for stress calculation : 0.298 (sec) +MD step time : 95.267 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972551839255 18.8972551839255 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159363854E+00 3.748E-02 4.359 +2 -2.6164990158E+00 1.869E-01 4.221 +3 -2.6157851525E+00 5.301E-02 4.217 +4 -2.6159181140E+00 9.179E-02 4.209 +5 -2.6157281449E+00 3.535E-03 4.171 +6 -2.6157270274E+00 2.084E-03 4.094 +7 -2.6157271183E+00 1.029E-03 4.111 +8 -2.6157274032E+00 5.649E-04 4.061 +9 -2.6157276183E+00 3.361E-04 4.053 +10 -2.6157277551E+00 1.553E-04 4.031 +11 -2.6157278025E+00 9.756E-05 3.921 +12 -2.6157278099E+00 7.211E-05 3.858 +13 -2.6157278109E+00 5.130E-05 3.876 +14 -2.6157278117E+00 1.400E-05 3.851 +15 -2.6157278121E+00 7.935E-06 3.818 +16 -2.6157278119E+00 3.322E-06 3.783 +17 -2.6157278133E+00 1.990E-06 3.742 +18 -2.6157278152E+00 9.279E-07 3.688 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157278152E+00 (Ha/atom) +Total free energy : -5.2314556304E+01 (Ha) +Band structure energy : -9.0965347290E+00 (Ha) +Exchange correlation energy : -2.0462554859E+01 (Ha) +Self and correction energy : -7.6945325713E+01 (Ha) +-Entropy*kb*T : -1.4399143495E-01 (Ha) +Fermi level : -2.8372271189E-02 (Ha) +RMS force : 1.0677469365E-02 (Ha/Bohr) +Maximum force : 1.3505967312E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.4244878899E+00 (GPa) +Maximum stress : 5.8009798024E+00 (GPa) +Time for stress calculation : 0.297 (sec) +MD step time : 73.431 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.897245782335 18.897245782335 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159707150E+00 3.812E-02 4.340 +2 -2.6165630991E+00 1.897E-01 4.215 +3 -2.6158180027E+00 5.400E-02 4.195 +4 -2.6159528371E+00 9.268E-02 4.194 +5 -2.6157590523E+00 3.581E-03 4.171 +6 -2.6157578714E+00 2.163E-03 4.102 +7 -2.6157579473E+00 1.044E-03 4.095 +8 -2.6157582423E+00 5.766E-04 4.056 +9 -2.6157584683E+00 3.497E-04 4.053 +10 -2.6157586137E+00 1.602E-04 4.020 +11 -2.6157586643E+00 1.033E-04 3.915 +12 -2.6157586726E+00 7.529E-05 3.860 +13 -2.6157586732E+00 5.392E-05 3.848 +14 -2.6157586742E+00 1.414E-05 3.872 +15 -2.6157586746E+00 8.056E-06 3.825 +16 -2.6157586746E+00 3.342E-06 3.770 +17 -2.6157586758E+00 1.961E-06 3.738 +18 -2.6157586774E+00 8.602E-07 3.685 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157586774E+00 (Ha/atom) +Total free energy : -5.2315173548E+01 (Ha) +Band structure energy : -9.0978379267E+00 (Ha) +Exchange correlation energy : -2.0463519718E+01 (Ha) +Self and correction energy : -7.6945326809E+01 (Ha) +-Entropy*kb*T : -1.4383600139E-01 (Ha) +Fermi level : -2.8414180051E-02 (Ha) +RMS force : 1.0736127499E-02 (Ha/Bohr) +Maximum force : 1.3774594007E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.4221072216E+00 (GPa) +Maximum stress : 5.8035224174E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 73.336 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972316853558 18.8972316853558 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6156905593E+00 3.545E-03 4.046 +2 -2.6158066928E+00 4.956E-03 3.999 +3 -2.6158088653E+00 9.628E-03 4.051 +4 -2.6158068621E+00 3.336E-04 3.905 +5 -2.6158069144E+00 1.521E-03 3.871 +6 -2.6158068777E+00 3.267E-04 3.886 +7 -2.6158068735E+00 4.469E-05 3.851 +8 -2.6158068738E+00 3.420E-05 3.873 +9 -2.6158068748E+00 2.036E-05 3.857 +10 -2.6158068748E+00 8.862E-06 3.816 +11 -2.6158068758E+00 5.285E-06 3.809 +12 -2.6158068774E+00 2.153E-06 3.713 +13 -2.6158068767E+00 7.954E-07 3.663 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158068767E+00 (Ha/atom) +Total free energy : -5.2316137533E+01 (Ha) +Band structure energy : -9.0994560135E+00 (Ha) +Exchange correlation energy : -2.0465119377E+01 (Ha) +Self and correction energy : -7.6945327848E+01 (Ha) +-Entropy*kb*T : -1.4362167729E-01 (Ha) +Fermi level : -2.8469615442E-02 (Ha) +RMS force : 1.0847694344E-02 (Ha/Bohr) +Maximum force : 1.4075277692E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.4182034977E+00 (GPa) +Maximum stress : 5.8055169880E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 51.631 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972128956708 18.8972128956708 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157579211E+00 3.488E-03 4.022 +2 -2.6158712955E+00 2.779E-03 4.008 +3 -2.6158759768E+00 1.534E-02 4.003 +4 -2.6158720405E+00 2.209E-03 3.896 +5 -2.6158719585E+00 9.670E-04 3.876 +6 -2.6158719455E+00 1.057E-04 3.884 +7 -2.6158719424E+00 5.301E-05 3.840 +8 -2.6158719428E+00 3.334E-05 3.849 +9 -2.6158719438E+00 1.924E-05 3.858 +10 -2.6158719440E+00 9.152E-06 3.814 +11 -2.6158719451E+00 3.982E-06 3.806 +12 -2.6158719467E+00 4.055E-06 3.680 +13 -2.6158719461E+00 5.116E-06 3.658 +14 -2.6158719468E+00 1.134E-06 3.683 +15 -2.6158719472E+00 9.310E-07 3.623 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158719472E+00 (Ha/atom) +Total free energy : -5.2317438945E+01 (Ha) +Band structure energy : -9.1013512344E+00 (Ha) +Exchange correlation energy : -2.0467363937E+01 (Ha) +Self and correction energy : -7.6945328245E+01 (Ha) +-Entropy*kb*T : -1.4334604152E-01 (Ha) +Fermi level : -2.8537305459E-02 (Ha) +RMS force : 1.1008712454E-02 (Ha/Bohr) +Maximum force : 1.4402466837E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.4127761315E+00 (GPa) +Maximum stress : 5.8069574759E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 58.813 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971894102688 18.8971894102688 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149978 (Bohr) +Mesh spacing in y-direction : 0.149978 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158392442E+00 3.489E-03 4.025 +2 -2.6159528962E+00 8.088E-04 3.914 +3 -2.6159536698E+00 4.308E-04 3.891 +4 -2.6159537400E+00 1.454E-03 3.863 +5 -2.6159537046E+00 5.064E-04 3.876 +6 -2.6159537221E+00 9.842E-04 3.869 +7 -2.6159537025E+00 5.055E-05 3.839 +8 -2.6159537003E+00 3.244E-05 3.866 +9 -2.6159537010E+00 2.167E-05 3.860 +10 -2.6159537016E+00 1.258E-05 3.831 +11 -2.6159537018E+00 4.500E-06 3.784 +12 -2.6159537040E+00 2.530E-06 3.723 +13 -2.6159537020E+00 1.063E-06 3.649 +14 -2.6159537050E+00 8.933E-07 3.658 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159537050E+00 (Ha/atom) +Total free energy : -5.2319074100E+01 (Ha) +Band structure energy : -9.1035720653E+00 (Ha) +Exchange correlation energy : -2.0470245646E+01 (Ha) +Self and correction energy : -7.6945328068E+01 (Ha) +-Entropy*kb*T : -1.4300652409E-01 (Ha) +Fermi level : -2.8617258241E-02 (Ha) +RMS force : 1.1205508232E-02 (Ha/Bohr) +Maximum force : 1.4751632573E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.4058094408E+00 (GPa) +Maximum stress : 5.8078033933E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 54.963 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971612153416 18.8971612153416 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149977 (Bohr) +Mesh spacing in y-direction : 0.149977 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159383306E+00 3.495E-03 4.017 +2 -2.6160530553E+00 1.679E-03 3.987 +3 -2.6160554296E+00 8.501E-03 3.990 +4 -2.6160538600E+00 1.617E-03 3.866 +5 -2.6160538943E+00 1.985E-03 3.869 +6 -2.6160538308E+00 1.217E-04 3.868 +7 -2.6160538287E+00 5.619E-05 3.827 +8 -2.6160538282E+00 4.013E-05 3.868 +9 -2.6160538306E+00 2.509E-05 3.848 +10 -2.6160538304E+00 9.889E-06 3.803 +11 -2.6160538310E+00 5.445E-06 3.776 +12 -2.6160538323E+00 2.277E-06 3.661 +13 -2.6160538341E+00 5.332E-06 3.627 +14 -2.6160538332E+00 1.642E-06 3.674 +15 -2.6160538332E+00 4.547E-07 3.616 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160538332E+00 (Ha/atom) +Total free energy : -5.2321076664E+01 (Ha) +Band structure energy : -9.1061474779E+00 (Ha) +Exchange correlation energy : -2.0473769123E+01 (Ha) +Self and correction energy : -7.6945327758E+01 (Ha) +-Entropy*kb*T : -1.4260082685E-01 (Ha) +Fermi level : -2.8709602390E-02 (Ha) +RMS force : 1.1427496537E-02 (Ha/Bohr) +Maximum force : 1.5117765203E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.3974202690E+00 (GPa) +Maximum stress : 5.8081699124E+00 (GPa) +Time for stress calculation : 0.297 (sec) +MD step time : 58.611 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971282806436 18.8971282806436 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149977 (Bohr) +Mesh spacing in y-direction : 0.149977 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160567871E+00 3.495E-03 4.009 +2 -2.6161719679E+00 1.689E-03 3.966 +3 -2.6161752011E+00 1.202E-02 3.948 +4 -2.6161727795E+00 5.531E-04 3.866 +5 -2.6161727881E+00 3.259E-04 3.850 +6 -2.6161728100E+00 9.071E-04 3.868 +7 -2.6161727871E+00 7.570E-05 3.823 +8 -2.6161727867E+00 4.203E-05 3.838 +9 -2.6161727872E+00 2.076E-05 3.839 +10 -2.6161727876E+00 1.383E-05 3.813 +11 -2.6161727882E+00 7.226E-06 3.775 +12 -2.6161727900E+00 2.780E-06 3.716 +13 -2.6161727879E+00 8.274E-07 3.644 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161727879E+00 (Ha/atom) +Total free energy : -5.2323455759E+01 (Ha) +Band structure energy : -9.1090752655E+00 (Ha) +Exchange correlation energy : -2.0477940436E+01 (Ha) +Self and correction energy : -7.6945327695E+01 (Ha) +-Entropy*kb*T : -1.4212829784E-01 (Ha) +Fermi level : -2.8813622584E-02 (Ha) +RMS force : 1.1667635149E-02 (Ha/Bohr) +Maximum force : 1.5525855513E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.3876191900E+00 (GPa) +Maximum stress : 5.8080953786E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 51.257 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8970905540027 18.8970905540027 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149977 (Bohr) +Mesh spacing in y-direction : 0.149977 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161933960E+00 3.509E-03 4.007 +2 -2.6163090986E+00 2.269E-03 3.998 +3 -2.6163128039E+00 1.249E-02 3.989 +4 -2.6163100331E+00 2.836E-03 3.883 +5 -2.6163099034E+00 1.075E-03 3.864 +6 -2.6163098888E+00 1.181E-04 3.853 +7 -2.6163098867E+00 5.843E-05 3.829 +8 -2.6163098866E+00 3.742E-05 3.858 +9 -2.6163098888E+00 2.221E-05 3.851 +10 -2.6163098884E+00 9.515E-06 3.801 +11 -2.6163098895E+00 4.440E-06 3.787 +12 -2.6163098910E+00 2.151E-06 3.688 +13 -2.6163098905E+00 1.076E-06 3.629 +14 -2.6163098927E+00 1.902E-06 3.638 +15 -2.6163098940E+00 8.336E-07 3.603 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6163098940E+00 (Ha/atom) +Total free energy : -5.2326197880E+01 (Ha) +Band structure energy : -9.1123412398E+00 (Ha) +Exchange correlation energy : -2.0482757882E+01 (Ha) +Self and correction energy : -7.6945327924E+01 (Ha) +-Entropy*kb*T : -1.4158915269E-01 (Ha) +Fermi level : -2.8928058950E-02 (Ha) +RMS force : 1.1920399423E-02 (Ha/Bohr) +Maximum force : 1.6266796643E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.3763861637E+00 (GPa) +Maximum stress : 5.8075508345E+00 (GPa) +Time for stress calculation : 0.296 (sec) +MD step time : 58.582 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8970479564068 18.8970479564068 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149977 (Bohr) +Mesh spacing in y-direction : 0.149977 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163469876E+00 3.529E-03 4.012 +2 -2.6164635568E+00 2.638E-03 3.992 +3 -2.6164675111E+00 1.296E-02 3.997 +4 -2.6164645474E+00 3.354E-03 3.886 +5 -2.6164643504E+00 9.917E-04 3.874 +6 -2.6164643407E+00 1.205E-04 3.863 +7 -2.6164643392E+00 5.961E-05 3.800 +8 -2.6164643396E+00 3.811E-05 3.846 +9 -2.6164643414E+00 2.152E-05 3.841 +10 -2.6164643411E+00 9.567E-06 3.797 +11 -2.6164643418E+00 4.590E-06 3.784 +12 -2.6164643434E+00 2.137E-06 3.685 +13 -2.6164643423E+00 9.323E-07 3.645 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164643423E+00 (Ha/atom) +Total free energy : -5.2329286846E+01 (Ha) +Band structure energy : -9.1159813129E+00 (Ha) +Exchange correlation energy : -2.0488205633E+01 (Ha) +Self and correction energy : -7.6945328427E+01 (Ha) +-Entropy*kb*T : -1.4098494909E-01 (Ha) +Fermi level : -2.9052718626E-02 (Ha) +RMS force : 1.2181488892E-02 (Ha/Bohr) +Maximum force : 1.7054769095E-02 (Ha/Bohr) +Time for force calculation : 0.164 (sec) +Pressure : -5.3637208529E+00 (GPa) +Maximum stress : 5.8065524690E+00 (GPa) +Time for stress calculation : 0.297 (sec) +MD step time : 51.370 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.897000378153 18.897000378153 18.897259886 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149976 (Bohr) +Mesh spacing in y-direction : 0.149976 (Bohr) +Mesh spacing in z direction : 0.149978 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6165179478E+00 3.524E-03 4.011 +2 -2.6166348958E+00 1.864E-03 3.998 +3 -2.6166382639E+00 1.178E-02 3.970 +4 -2.6166358436E+00 1.741E-03 3.886 +5 -2.6166358489E+00 1.614E-03 3.871 +6 -2.6166358005E+00 1.415E-04 3.872 +7 -2.6166357980E+00 5.445E-05 3.829 +8 -2.6166357977E+00 3.771E-05 3.867 +9 -2.6166357996E+00 2.432E-05 3.856 +10 -2.6166357998E+00 1.044E-05 3.810 +11 -2.6166357999E+00 4.652E-06 3.787 +12 -2.6166358013E+00 5.225E-06 3.620 +13 -2.6166358005E+00 6.682E-06 3.673 +14 -2.6166358020E+00 9.933E-07 3.687 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6166358020E+00 (Ha/atom) +Total free energy : -5.2332716040E+01 (Ha) +Band structure energy : -9.1200097624E+00 (Ha) +Exchange correlation energy : -2.0494273404E+01 (Ha) +Self and correction energy : -7.6945329303E+01 (Ha) +-Entropy*kb*T : -1.4031526025E-01 (Ha) +Fermi level : -2.9186872329E-02 (Ha) +RMS force : 1.2447579701E-02 (Ha/Bohr) +Maximum force : 1.7888952833E-02 (Ha/Bohr) +Time for force calculation : 0.163 (sec) +Pressure : -5.3496800486E+00 (GPa) +Maximum stress : 5.8051497660E+00 (GPa) +Time for stress calculation : 0.296 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 682.463 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.inpt similarity index 88% rename from tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt rename to tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.inpt index c3698ab7..85406ecf 100644 --- a/tests/Al18C2_NPTNP_aeqb_c/standard/Al18C2_NPTNP_aeqb_c.inpt +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.inpt @@ -1,10 +1,10 @@ # nprocs: 48 LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 LATVEC: -1.0 0.0 0.0 +1 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 -MESH_SPACING: 0.30 +MESH_SPACING: 0.3 BC: P P P KPOINT_GRID: 1 1 1 EXCHANGE_CORRELATION: GGA_PBE @@ -27,12 +27,15 @@ MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whicheve #TWTIME: 1400 RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new #ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 0.1 GPa +EXTERNAL_PRESSURE: 0.1 GPa +#EXTERNAL_STRESS: 0 0 0 0 0 0 NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 400 +NPT_NP_BMASS: 40 +#NPT_NP_ANGLES: 1 +NPT_SCALE_VECS: 1 2 NPT_SCALE_CONSTRAINTS: 12 -NSTATES: 72 +NSTATES: 80 # outputs # CALC_PRES: 1 diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.ion similarity index 100% rename from tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.ion rename to tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.ion diff --git a/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refaimd b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refaimd new file mode 100644 index 00000000..0649c5da --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refaimd @@ -0,0 +1,1168 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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-4.1248008093E+00 -7.4569483297E-06 + 1.8066386500E-03 -7.4569483297E-06 1.0452563437E-01 +:PRESIO: 6.5508561066E-01 +:PRES: -5.3847627051E+00 +:CONPRES: -1.8111200751E+00 +:TOTPRES: -2.9185570193E+00 +:PRESIG: 6.8956380070E-01 +:MIND: +Al - Al: 5.9094770741E+00 +C - C: 6.0582569859E+00 +Al - C: 6.1453758186E+00 diff --git a/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refout b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refout new file mode 100644 index 00000000..02275acd --- /dev/null +++ b/tests/Al18C2_NPTNP_aeqb_ortho_c/standard/Al18C2_NPTNP_aeqb_ortho_c.refout @@ -0,0 +1,653 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 12:39:47 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +FD_GRID: 63 63 63 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 25 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 +NPT_SCALE_CONSTRAINTS: 12 +NPT_NP_ANGLES: 0 +NPT_NP_QMASS: 20000 +NPT_NP_BMASS: 40 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 9.00E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_aeqb_ortho_c +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 20 +NP_DOMAIN_PARAL: 1 1 3 +NP_DOMAIN_PHI_PARAL: 3 4 5 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 60 +Mesh spacing : 0.299957 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_aeqb_ortho_c.out +MD output printed to : Al18C2_NPTNP_aeqb_ortho_c.aimd +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 7.80 7.80 7.80 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 7.80 7.80 7.80 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 1.12 GB +Estimated memory per processor : 19.17 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6108380094E+00 2.289E-01 1.195 +2 -2.6486421014E+00 6.253E-01 0.342 +3 -2.6205617913E+00 3.918E-01 0.343 +4 -2.6239841224E+00 3.955E-01 0.336 +5 -2.6160787948E+00 9.259E-02 0.329 +6 -2.6158490133E+00 6.791E-02 0.329 +7 -2.6158207031E+00 5.819E-02 0.329 +8 -2.6157632975E+00 2.278E-02 0.325 +9 -2.6157886471E+00 3.691E-02 0.325 +10 -2.6157532966E+00 8.376E-03 0.327 +11 -2.6157543512E+00 1.017E-02 0.328 +12 -2.6157530173E+00 8.500E-04 0.327 +13 -2.6157533673E+00 5.077E-04 0.319 +14 -2.6157534797E+00 1.668E-04 0.324 +15 -2.6157535271E+00 8.735E-05 0.317 +16 -2.6157535305E+00 1.131E-04 0.317 +17 -2.6157535312E+00 1.333E-04 0.318 +18 -2.6157535317E+00 1.937E-05 0.315 +19 -2.6157535323E+00 1.598E-05 0.317 +20 -2.6157535348E+00 4.981E-06 0.313 +21 -2.6157535334E+00 2.958E-06 0.311 +22 -2.6157535333E+00 2.093E-06 0.306 +23 -2.6157535351E+00 1.339E-06 0.301 +24 -2.6157535335E+00 5.238E-07 0.305 +Total number of SCF: 24 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157535335E+00 (Ha/atom) +Total free energy : -5.2315070669E+01 (Ha) +Band structure energy : -9.0973556196E+00 (Ha) +Exchange correlation energy : -2.0462168950E+01 (Ha) +Self and correction energy : -7.6944567485E+01 (Ha) +-Entropy*kb*T : -1.4407939114E-01 (Ha) +Fermi level : -2.8356660939E-02 (Ha) +RMS force : 1.0668207057E-02 (Ha/Bohr) +Maximum force : 1.3289484404E-02 (Ha/Bohr) +Time for force calculation : 0.037 (sec) +Pressure : -5.4524793512E+00 (GPa) +Maximum stress : 5.8252493517E+00 (GPa) +Time for stress calculation : 0.069 (sec) +MD step time : 8.861 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972551563982 18.8972551563982 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159715696E+00 3.769E-02 0.342 +2 -2.6165182061E+00 1.861E-01 0.326 +3 -2.6158153389E+00 5.359E-02 0.328 +4 -2.6159523462E+00 9.287E-02 0.325 +5 -2.6157574579E+00 3.523E-03 0.319 +6 -2.6157563689E+00 2.168E-03 0.320 +7 -2.6157564232E+00 9.735E-04 0.325 +8 -2.6157567022E+00 5.257E-04 0.324 +9 -2.6157569101E+00 3.437E-04 0.319 +10 -2.6157570506E+00 1.548E-04 0.315 +11 -2.6157571019E+00 7.275E-05 0.306 +12 -2.6157571083E+00 5.207E-05 0.307 +13 -2.6157571094E+00 9.009E-05 0.306 +14 -2.6157571097E+00 1.977E-05 0.306 +15 -2.6157571104E+00 5.950E-06 0.309 +16 -2.6157571110E+00 3.453E-06 0.304 +17 -2.6157571107E+00 2.281E-06 0.300 +18 -2.6157571130E+00 1.795E-06 0.300 +19 -2.6157571127E+00 7.283E-07 0.296 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157571127E+00 (Ha/atom) +Total free energy : -5.2315142254E+01 (Ha) +Band structure energy : -9.0981172284E+00 (Ha) +Exchange correlation energy : -2.0462505130E+01 (Ha) +Self and correction energy : -7.6944575396E+01 (Ha) +-Entropy*kb*T : -1.4398160911E-01 (Ha) +Fermi level : -2.8380045108E-02 (Ha) +RMS force : 1.0679385094E-02 (Ha/Bohr) +Maximum force : 1.3518525657E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4509703268E+00 (GPa) +Maximum stress : 5.8275462109E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 6.159 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972457004746 18.8972457004746 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159970116E+00 3.814E-02 0.340 +2 -2.6165598496E+00 1.879E-01 0.324 +3 -2.6158393799E+00 5.436E-02 0.326 +4 -2.6159781567E+00 9.358E-02 0.325 +5 -2.6157799792E+00 3.565E-03 0.327 +6 -2.6157788320E+00 2.241E-03 0.324 +7 -2.6157788733E+00 9.932E-04 0.326 +8 -2.6157791603E+00 5.353E-04 0.320 +9 -2.6157793768E+00 3.577E-04 0.321 +10 -2.6157795275E+00 1.586E-04 0.320 +11 -2.6157795819E+00 7.481E-05 0.312 +12 -2.6157795888E+00 5.306E-05 0.309 +13 -2.6157795899E+00 9.262E-05 0.306 +14 -2.6157795900E+00 1.958E-05 0.308 +15 -2.6157795909E+00 6.006E-06 0.308 +16 -2.6157795916E+00 3.498E-06 0.303 +17 -2.6157795912E+00 2.303E-06 0.300 +18 -2.6157795936E+00 1.875E-06 0.302 +19 -2.6157795931E+00 7.737E-07 0.297 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157795931E+00 (Ha/atom) +Total free energy : -5.2315591861E+01 (Ha) +Band structure energy : -9.0991074583E+00 (Ha) +Exchange correlation energy : -2.0463503283E+01 (Ha) +Self and correction energy : -7.6944599430E+01 (Ha) +-Entropy*kb*T : -1.4382186296E-01 (Ha) +Fermi level : -2.8414724580E-02 (Ha) +RMS force : 1.0736312717E-02 (Ha/Bohr) +Maximum force : 1.3783787401E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4474043433E+00 (GPa) +Maximum stress : 5.8287845906E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 6.211 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972315239821 18.8972315239821 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157735032E+00 4.089E-03 0.329 +2 -2.6158299272E+00 1.597E-02 0.317 +3 -2.6158244227E+00 4.170E-03 0.313 +4 -2.6158252745E+00 7.939E-03 0.314 +5 -2.6158242057E+00 1.753E-04 0.309 +6 -2.6158242065E+00 5.464E-05 0.310 +7 -2.6158242081E+00 4.467E-05 0.312 +8 -2.6158242079E+00 1.310E-05 0.308 +9 -2.6158242086E+00 5.772E-06 0.303 +10 -2.6158242082E+00 4.213E-06 0.304 +11 -2.6158242080E+00 1.254E-06 0.298 +12 -2.6158242061E+00 1.003E-06 0.296 +13 -2.6158242079E+00 1.073E-06 0.301 +14 -2.6158242092E+00 5.091E-07 0.294 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158242092E+00 (Ha/atom) +Total free energy : -5.2316484184E+01 (Ha) +Band structure energy : -9.1004010060E+00 (Ha) +Exchange correlation energy : -2.0465153487E+01 (Ha) +Self and correction energy : -7.6944637816E+01 (Ha) +-Entropy*kb*T : -1.4360346539E-01 (Ha) +Fermi level : -2.8465193139E-02 (Ha) +RMS force : 1.0847119916E-02 (Ha/Bohr) +Maximum force : 1.4080237550E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4423579946E+00 (GPa) +Maximum stress : 5.8295223690E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 4.482 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8972126318074 18.8972126318074 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299956 (Bohr) +Mesh spacing in y-direction : 0.299956 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158323845E+00 3.502E-03 0.326 +2 -2.6158869246E+00 5.410E-03 0.319 +3 -2.6158901224E+00 1.429E-02 0.319 +4 -2.6158867956E+00 7.959E-04 0.309 +5 -2.6158867929E+00 6.740E-04 0.308 +6 -2.6158867858E+00 8.011E-05 0.310 +7 -2.6158867838E+00 3.111E-05 0.310 +8 -2.6158867850E+00 2.103E-05 0.313 +9 -2.6158867849E+00 1.176E-05 0.305 +10 -2.6158867854E+00 5.708E-06 0.299 +11 -2.6158867862E+00 2.307E-06 0.301 +12 -2.6158867848E+00 1.666E-06 0.291 +13 -2.6158867858E+00 2.438E-06 0.300 +14 -2.6158867870E+00 1.029E-06 0.292 +15 -2.6158867864E+00 4.547E-07 0.294 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158867864E+00 (Ha/atom) +Total free energy : -5.2317735728E+01 (Ha) +Band structure energy : -9.1019156356E+00 (Ha) +Exchange correlation energy : -2.0467466386E+01 (Ha) +Self and correction energy : -7.6944689706E+01 (Ha) +-Entropy*kb*T : -1.4332266406E-01 (Ha) +Fermi level : -2.8529139720E-02 (Ha) +RMS force : 1.1007686538E-02 (Ha/Bohr) +Maximum force : 1.4403632062E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4357555418E+00 (GPa) +Maximum stress : 5.8296784218E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 4.772 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971890237715 18.8971890237715 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299955 (Bohr) +Mesh spacing in y-direction : 0.299955 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159158879E+00 3.441E-03 0.320 +2 -2.6159683325E+00 3.083E-03 0.316 +3 -2.6159730576E+00 1.636E-02 0.321 +4 -2.6159685673E+00 1.304E-03 0.317 +5 -2.6159685347E+00 4.890E-04 0.313 +6 -2.6159685322E+00 6.989E-05 0.311 +7 -2.6159685314E+00 2.913E-05 0.308 +8 -2.6159685333E+00 1.915E-05 0.308 +9 -2.6159685329E+00 9.211E-06 0.307 +10 -2.6159685330E+00 4.761E-06 0.308 +11 -2.6159685337E+00 1.869E-06 0.303 +12 -2.6159685319E+00 3.135E-06 0.293 +13 -2.6159685325E+00 2.402E-06 0.301 +14 -2.6159685333E+00 1.077E-06 0.293 +15 -2.6159685329E+00 4.102E-07 0.294 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159685329E+00 (Ha/atom) +Total free energy : -5.2319370658E+01 (Ha) +Band structure energy : -9.1037294616E+00 (Ha) +Exchange correlation energy : -2.0470436177E+01 (Ha) +Self and correction energy : -7.6944752301E+01 (Ha) +-Entropy*kb*T : -1.4297525249E-01 (Ha) +Fermi level : -2.8607484968E-02 (Ha) +RMS force : 1.1204686196E-02 (Ha/Bohr) +Maximum force : 1.4752884710E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4278228442E+00 (GPa) +Maximum stress : 5.8293574064E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 4.793 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971606890644 18.8971606890644 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299955 (Bohr) +Mesh spacing in y-direction : 0.299955 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160224846E+00 3.430E-03 0.319 +2 -2.6160737012E+00 2.611E-03 0.321 +3 -2.6160765504E+00 1.074E-02 0.324 +4 -2.6160739428E+00 1.715E-03 0.310 +5 -2.6160739044E+00 6.347E-04 0.316 +6 -2.6160738996E+00 6.082E-05 0.309 +7 -2.6160738985E+00 2.897E-05 0.311 +8 -2.6160738992E+00 1.734E-05 0.309 +9 -2.6160738991E+00 1.025E-05 0.308 +10 -2.6160738994E+00 5.171E-06 0.305 +11 -2.6160739003E+00 2.230E-06 0.302 +12 -2.6160738985E+00 2.156E-06 0.297 +13 -2.6160739008E+00 2.073E-06 0.298 +14 -2.6160738995E+00 4.788E-07 0.292 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160738995E+00 (Ha/atom) +Total free energy : -5.2321477991E+01 (Ha) +Band structure energy : -9.1059966773E+00 (Ha) +Exchange correlation energy : -2.0474049310E+01 (Ha) +Self and correction energy : -7.6944820605E+01 (Ha) +-Entropy*kb*T : -1.4255842606E-01 (Ha) +Fermi level : -2.8701055965E-02 (Ha) +RMS force : 1.1428264939E-02 (Ha/Bohr) +Maximum force : 1.5124259992E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4187503729E+00 (GPa) +Maximum stress : 5.8286794460E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 4.495 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8971276000583 18.8971276000583 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299954 (Bohr) +Mesh spacing in y-direction : 0.299954 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161538079E+00 3.415E-03 0.317 +2 -2.6162041898E+00 3.809E-03 0.319 +3 -2.6162074350E+00 1.297E-02 0.318 +4 -2.6162048520E+00 5.458E-03 0.314 +5 -2.6162042561E+00 2.102E-04 0.313 +6 -2.6162042576E+00 5.619E-05 0.314 +7 -2.6162042574E+00 3.671E-05 0.309 +8 -2.6162042593E+00 1.634E-05 0.307 +9 -2.6162042592E+00 8.982E-06 0.312 +10 -2.6162042596E+00 4.662E-06 0.311 +11 -2.6162042596E+00 2.539E-06 0.303 +12 -2.6162042586E+00 9.366E-07 0.304 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162042586E+00 (Ha/atom) +Total free energy : -5.2324085172E+01 (Ha) +Band structure energy : -9.1088178388E+00 (Ha) +Exchange correlation energy : -2.0478284496E+01 (Ha) +Self and correction energy : -7.6944887514E+01 (Ha) +-Entropy*kb*T : -1.4207572945E-01 (Ha) +Fermi level : -2.8809225431E-02 (Ha) +RMS force : 1.1670786115E-02 (Ha/Bohr) +Maximum force : 1.5514307620E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.4085904520E+00 (GPa) +Maximum stress : 5.8277415775E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 3.913 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8970897060036 18.8970897060036 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299954 (Bohr) +Mesh spacing in y-direction : 0.299954 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163062959E+00 3.404E-03 0.321 +2 -2.6163558484E+00 3.510E-03 0.318 +3 -2.6163584392E+00 1.061E-02 0.325 +4 -2.6163561357E+00 3.509E-03 0.314 +5 -2.6163559262E+00 2.797E-04 0.311 +6 -2.6163559261E+00 6.007E-05 0.313 +7 -2.6163559253E+00 3.373E-05 0.308 +8 -2.6163559267E+00 1.877E-05 0.309 +9 -2.6163559261E+00 1.111E-05 0.309 +10 -2.6163559266E+00 4.670E-06 0.303 +11 -2.6163559286E+00 1.904E-06 0.304 +12 -2.6163559263E+00 8.541E-07 0.300 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6163559263E+00 (Ha/atom) +Total free energy : -5.2327118525E+01 (Ha) +Band structure energy : -9.1121689037E+00 (Ha) +Exchange correlation energy : -2.0483121120E+01 (Ha) +Self and correction energy : -7.6944946060E+01 (Ha) +-Entropy*kb*T : -1.4153331290E-01 (Ha) +Fermi level : -2.8929939771E-02 (Ha) +RMS force : 1.1925834290E-02 (Ha/Bohr) +Maximum force : 1.6262235560E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.3973200701E+00 (GPa) +Maximum stress : 5.8267321100E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 3.924 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8970469272732 18.8970469272732 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299953 (Bohr) +Mesh spacing in y-direction : 0.299953 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6164753292E+00 3.376E-03 0.321 +2 -2.6165242480E+00 1.568E-03 0.319 +3 -2.6165274409E+00 1.290E-02 0.319 +4 -2.6165245799E+00 4.501E-04 0.312 +5 -2.6165246050E+00 1.060E-03 0.310 +6 -2.6165245818E+00 9.796E-05 0.311 +7 -2.6165245796E+00 2.331E-05 0.308 +8 -2.6165245808E+00 1.300E-05 0.310 +9 -2.6165245811E+00 8.301E-06 0.308 +10 -2.6165245812E+00 3.951E-06 0.305 +11 -2.6165245812E+00 2.181E-06 0.300 +12 -2.6165245794E+00 1.940E-06 0.295 +13 -2.6165245806E+00 1.765E-06 0.297 +14 -2.6165245809E+00 7.205E-07 0.295 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6165245809E+00 (Ha/atom) +Total free energy : -5.2330491619E+01 (Ha) +Band structure energy : -9.1159856413E+00 (Ha) +Exchange correlation energy : -2.0488556941E+01 (Ha) +Self and correction energy : -7.6944990667E+01 (Ha) +-Entropy*kb*T : -1.4093251289E-01 (Ha) +Fermi level : -2.9060856930E-02 (Ha) +RMS force : 1.2188393726E-02 (Ha/Bohr) +Maximum force : 1.7056588697E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.3847627051E+00 (GPa) +Maximum stress : 5.8256511375E+00 (GPa) +Time for stress calculation : 0.062 (sec) +MD step time : 4.483 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8969991509878 18.8969991509878 18.897259886 +CHEB_DEGREE: 25 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.299952 (Bohr) +Mesh spacing in y-direction : 0.299952 (Bohr) +Mesh spacing in z direction : 0.299957 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6166564019E+00 3.393E-03 0.322 +2 -2.6167061096E+00 2.911E-03 0.315 +3 -2.6167106750E+00 1.589E-02 0.317 +4 -2.6167063600E+00 6.688E-04 0.311 +5 -2.6167063741E+00 9.499E-04 0.311 +6 -2.6167063563E+00 9.127E-05 0.313 +7 -2.6167063539E+00 3.623E-05 0.310 +8 -2.6167063545E+00 2.379E-05 0.307 +9 -2.6167063551E+00 1.367E-05 0.305 +10 -2.6167063550E+00 6.528E-06 0.306 +11 -2.6167063570E+00 3.049E-06 0.303 +12 -2.6167063550E+00 1.637E-06 0.307 +13 -2.6167063564E+00 1.397E-06 0.297 +14 -2.6167063570E+00 1.169E-06 0.295 +15 -2.6167063577E+00 2.849E-07 0.294 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6167063577E+00 (Ha/atom) +Total free energy : -5.2334127154E+01 (Ha) +Band structure energy : -9.1201981024E+00 (Ha) +Exchange correlation energy : -2.0494600268E+01 (Ha) +Self and correction energy : -7.6945017413E+01 (Ha) +-Entropy*kb*T : -1.4026981915E-01 (Ha) +Fermi level : -2.9199791906E-02 (Ha) +RMS force : 1.2455073954E-02 (Ha/Bohr) +Maximum force : 1.7894971237E-02 (Ha/Bohr) +Time for force calculation : 0.034 (sec) +Pressure : -5.3709126920E+00 (GPa) +Maximum stress : 5.8245214882E+00 (GPa) +Time for stress calculation : 0.062 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 57.072 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.inpt b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.inpt new file mode 100644 index 00000000..7a614bed --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.inpt @@ -0,0 +1,45 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.15 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +EXTERNAL_PRESSURE: 0.1 GPa +#EXTERNAL_STRESS: 0 0 0 0 0 0 +NPT_NP_QMASS: 2000 +NPT_NP_BMASS: 0.5 +NPT_NP_ANGLES: 1 +#NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 80 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.ion b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refaimd b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refaimd new file mode 100644 index 00000000..478c9ee0 --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refaimd @@ -0,0 +1,1168 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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Al: 5.9059198957E+00 +C - C: 6.0534826297E+00 +Al - C: 6.1407508432E+00 diff --git a/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refout b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refout new file mode 100644 index 00000000..8aa47b6b --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/high_accuracy/Al18C2_NPTNP_full_flex.refout @@ -0,0 +1,655 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 13:01:27 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +WARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate. +FD_GRID: 126 126 126 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 42 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: none +NPT_NP_ANGLES: 1 +NPT_NP_QMASS: 2000 +NPT_NP_BMASS: 0.5 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 2.25E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_full_flex +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 20 +NP_DOMAIN_PARAL: 5 1 2 +NP_DOMAIN_PHI_PARAL: 5 5 8 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 200 +Mesh spacing : 0.149978 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_full_flex.out_01 +MD output printed to : Al18C2_NPTNP_full_flex.aimd_01 +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.75 6.75 6.75 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 6.75 6.75 6.75 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 8.99 GB +Estimated memory per processor : 46.01 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.5848953063E+00 2.229E-01 13.892 +2 -2.6395032588E+00 6.082E-01 9.453 +3 -2.6182296075E+00 3.461E-01 4.038 +4 -2.6174092106E+00 2.434E-01 3.951 +5 -2.6177000197E+00 2.431E-01 4.009 +6 -2.6158333322E+00 7.722E-02 4.031 +7 -2.6159663502E+00 1.089E-01 3.981 +8 -2.6158608757E+00 7.448E-02 3.968 +9 -2.6157116485E+00 6.243E-03 3.825 +10 -2.6157155945E+00 9.273E-03 3.927 +11 -2.6157143292E+00 1.684E-03 3.880 +12 -2.6157146979E+00 6.812E-04 3.830 +13 -2.6157149067E+00 2.915E-04 3.816 +14 -2.6157150064E+00 2.736E-04 3.802 +15 -2.6157150349E+00 9.007E-05 3.747 +16 -2.6157150421E+00 3.747E-05 3.724 +17 -2.6157150419E+00 1.706E-05 3.711 +18 -2.6157150413E+00 1.423E-05 3.649 +19 -2.6157150424E+00 2.068E-05 3.665 +20 -2.6157150417E+00 3.994E-06 3.502 +21 -2.6157150426E+00 1.531E-06 3.600 +22 -2.6157150438E+00 1.059E-06 3.526 +23 -2.6157150417E+00 2.061E-06 3.579 +24 -2.6157150410E+00 5.087E-07 3.553 +Total number of SCF: 24 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157150410E+00 (Ha/atom) +Total free energy : -5.2314300819E+01 (Ha) +Band structure energy : -9.0955847178E+00 (Ha) +Exchange correlation energy : -2.0462213979E+01 (Ha) +Self and correction energy : -7.6945325391E+01 (Ha) +-Entropy*kb*T : -1.4408987944E-01 (Ha) +Fermi level : -2.8343985913E-02 (Ha) +RMS force : 1.0663892339E-02 (Ha/Bohr) +Maximum force : 1.3273835429E-02 (Ha/Bohr) +Time for force calculation : 0.084 (sec) +Pressure : -5.4252783696E+00 (GPa) +Maximum stress : 5.7978276865E+00 (GPa) +Time for stress calculation : 0.199 (sec) +MD step time : 108.265 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8969065122359 18.896860908859 18.8968176348752 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149975 (Bohr) +Mesh spacing in y-direction : 0.149975 (Bohr) +Mesh spacing in z direction : 0.149975 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159404253E+00 3.755E-02 3.934 +2 -2.6165102938E+00 1.875E-01 3.970 +3 -2.6157891963E+00 5.310E-02 3.964 +4 -2.6159218016E+00 9.176E-02 3.847 +5 -2.6157320726E+00 3.537E-03 3.912 +6 -2.6157309552E+00 2.077E-03 3.907 +7 -2.6157310446E+00 1.026E-03 3.744 +8 -2.6157313297E+00 5.650E-04 3.844 +9 -2.6157315467E+00 3.355E-04 3.853 +10 -2.6157316820E+00 1.557E-04 3.818 +11 -2.6157317291E+00 1.002E-04 3.704 +12 -2.6157317364E+00 7.254E-05 3.686 +13 -2.6157317374E+00 5.102E-05 3.686 +14 -2.6157317383E+00 1.379E-05 3.658 +15 -2.6157317386E+00 7.972E-06 3.512 +16 -2.6157317384E+00 3.239E-06 3.635 +17 -2.6157317399E+00 1.928E-06 3.623 +18 -2.6157317418E+00 8.664E-07 3.540 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157317418E+00 (Ha/atom) +Total free energy : -5.2314634835E+01 (Ha) +Band structure energy : -9.0962765426E+00 (Ha) +Exchange correlation energy : -2.0462672512E+01 (Ha) +Self and correction energy : -7.6945325713E+01 (Ha) +-Entropy*kb*T : -1.4398192720E-01 (Ha) +Fermi level : -2.8366313157E-02 (Ha) +RMS force : 1.0677796533E-02 (Ha/Bohr) +Maximum force : 1.3506052038E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4249317335E+00 (GPa) +Maximum stress : 5.8015346555E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 69.157 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8962001234827 18.8960625034823 18.8959327239391 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14997 (Bohr) +Mesh spacing in y-direction : 0.149969 (Bohr) +Mesh spacing in z direction : 0.149968 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159825962E+00 3.827E-02 4.072 +2 -2.6165907636E+00 1.910E-01 3.895 +3 -2.6158301058E+00 5.420E-02 3.967 +4 -2.6159640956E+00 9.263E-02 3.954 +5 -2.6157708262E+00 3.591E-03 3.943 +6 -2.6157696450E+00 2.154E-03 3.888 +7 -2.6157697186E+00 1.040E-03 3.879 +8 -2.6157700140E+00 5.744E-04 3.808 +9 -2.6157702418E+00 3.490E-04 3.846 +10 -2.6157703851E+00 1.605E-04 3.809 +11 -2.6157704351E+00 1.064E-04 3.754 +12 -2.6157704434E+00 7.562E-05 3.585 +13 -2.6157704441E+00 5.348E-05 3.592 +14 -2.6157704450E+00 1.380E-05 3.611 +15 -2.6157704454E+00 8.039E-06 3.629 +16 -2.6157704454E+00 3.263E-06 3.598 +17 -2.6157704466E+00 1.897E-06 3.477 +18 -2.6157704483E+00 7.740E-07 3.545 +Total number of SCF: 18 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157704483E+00 (Ha/atom) +Total free energy : -5.2315408966E+01 (Ha) +Band structure energy : -9.0970628918E+00 (Ha) +Exchange correlation energy : -2.0463872789E+01 (Ha) +Self and correction energy : -7.6945326814E+01 (Ha) +-Entropy*kb*T : -1.4380749464E-01 (Ha) +Fermi level : -2.8396293749E-02 (Ha) +RMS force : 1.0737043574E-02 (Ha/Bohr) +Maximum force : 1.3774762519E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4235076112E+00 (GPa) +Maximum stress : 5.8052513783E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 69.189 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8951401727472 18.8948632026964 18.8946034340084 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149961 (Bohr) +Mesh spacing in y-direction : 0.149959 (Bohr) +Mesh spacing in z direction : 0.149957 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157143640E+00 3.542E-03 3.776 +2 -2.6158302226E+00 5.069E-03 3.793 +3 -2.6158323190E+00 9.547E-03 3.819 +4 -2.6158304077E+00 1.633E-03 3.705 +5 -2.6158304272E+00 1.796E-03 3.705 +6 -2.6158303782E+00 1.016E-04 3.709 +7 -2.6158303755E+00 4.868E-05 3.693 +8 -2.6158303761E+00 3.433E-05 3.719 +9 -2.6158303771E+00 2.073E-05 3.691 +10 -2.6158303772E+00 8.230E-06 3.660 +11 -2.6158303783E+00 5.904E-06 3.656 +12 -2.6158303782E+00 1.018E-05 3.606 +13 -2.6158303782E+00 3.464E-06 3.487 +14 -2.6158303802E+00 7.345E-07 3.540 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158303802E+00 (Ha/atom) +Total free energy : -5.2316607603E+01 (Ha) +Band structure energy : -9.0979032146E+00 (Ha) +Exchange correlation energy : -2.0465825067E+01 (Ha) +Self and correction energy : -7.6945327853E+01 (Ha) +-Entropy*kb*T : -1.4356489410E-01 (Ha) +Fermi level : -2.8433762216E-02 (Ha) +RMS force : 1.0849166611E-02 (Ha/Bohr) +Maximum force : 1.4075221738E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4210465110E+00 (GPa) +Maximum stress : 5.8090136232E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 52.813 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8937240391575 18.8932592067311 18.8928253138311 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14995 (Bohr) +Mesh spacing in y-direction : 0.149947 (Bohr) +Mesh spacing in z direction : 0.149943 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157974770E+00 3.478E-03 3.841 +2 -2.6159103040E+00 2.838E-03 3.800 +3 -2.6159150603E+00 1.556E-02 3.821 +4 -2.6159110195E+00 1.943E-03 3.701 +5 -2.6159109661E+00 1.065E-03 9.156 +6 -2.6159109481E+00 1.065E-04 3.695 +7 -2.6159109447E+00 5.208E-05 3.707 +8 -2.6159109452E+00 3.393E-05 3.676 +9 -2.6159109461E+00 1.957E-05 3.684 +10 -2.6159109464E+00 9.273E-06 3.682 +11 -2.6159109475E+00 4.092E-06 3.621 +12 -2.6159109490E+00 2.191E-06 3.442 +13 -2.6159109495E+00 1.052E-06 3.450 +14 -2.6159109499E+00 3.820E-06 3.507 +15 -2.6159109502E+00 5.745E-07 3.493 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159109502E+00 (Ha/atom) +Total free energy : -5.2318219004E+01 (Ha) +Band structure energy : -9.0987577189E+00 (Ha) +Exchange correlation energy : -2.0468535799E+01 (Ha) +Self and correction energy : -7.6945328252E+01 (Ha) +-Entropy*kb*T : -1.4325213796E-01 (Ha) +Fermi level : -2.8477339925E-02 (Ha) +RMS force : 1.1010288550E-02 (Ha/Bohr) +Maximum force : 1.4401305480E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4175342909E+00 (GPa) +Maximum stress : 5.8128008839E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 61.560 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8919467398578 18.8912440561095 18.8905908355447 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149936 (Bohr) +Mesh spacing in y-direction : 0.149931 (Bohr) +Mesh spacing in z direction : 0.149925 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158982594E+00 3.478E-03 3.815 +2 -2.6160110490E+00 1.078E-03 3.640 +3 -2.6160124247E+00 5.547E-03 3.766 +4 -2.6160118607E+00 1.480E-03 3.697 +5 -2.6160119127E+00 2.022E-03 3.733 +6 -2.6160118374E+00 1.268E-04 3.715 +7 -2.6160118336E+00 5.207E-05 3.697 +8 -2.6160118335E+00 3.622E-05 3.669 +9 -2.6160118348E+00 2.318E-05 3.612 +10 -2.6160118350E+00 9.415E-06 3.569 +11 -2.6160118358E+00 4.934E-06 3.497 +12 -2.6160118372E+00 2.460E-06 3.608 +13 -2.6160118385E+00 5.522E-06 3.545 +14 -2.6160118377E+00 1.684E-06 3.564 +15 -2.6160118379E+00 4.134E-07 3.571 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160118379E+00 (Ha/atom) +Total free energy : -5.2320236757E+01 (Ha) +Band structure energy : -9.0996651417E+00 (Ha) +Exchange correlation energy : -2.0471994000E+01 (Ha) +Self and correction energy : -7.6945328072E+01 (Ha) +-Entropy*kb*T : -1.4286742226E-01 (Ha) +Fermi level : -2.8526739372E-02 (Ha) +RMS force : 1.1206344424E-02 (Ha/Bohr) +Maximum force : 1.4747961077E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4129992848E+00 (GPa) +Maximum stress : 5.8166069018E+00 (GPa) +Time for stress calculation : 0.198 (sec) +MD step time : 55.975 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8898019287258 18.888809755515 18.8878906276957 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149919 (Bohr) +Mesh spacing in y-direction : 0.149911 (Bohr) +Mesh spacing in z direction : 0.149904 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160197107E+00 3.473E-03 3.852 +2 -2.6161337943E+00 1.008E-03 3.761 +3 -2.6161350108E+00 4.569E-03 3.784 +4 -2.6161346218E+00 1.362E-03 3.732 +5 -2.6161347006E+00 2.300E-03 3.709 +6 -2.6161346042E+00 1.434E-04 3.745 +7 -2.6161346010E+00 5.802E-05 3.722 +8 -2.6161346007E+00 4.070E-05 3.582 +9 -2.6161346025E+00 2.676E-05 3.688 +10 -2.6161346028E+00 1.023E-05 3.681 +11 -2.6161346033E+00 5.285E-06 3.651 +12 -2.6161346047E+00 2.286E-06 3.421 +13 -2.6161346058E+00 3.904E-06 3.523 +14 -2.6161346060E+00 1.697E-06 3.552 +15 -2.6161346058E+00 4.179E-07 3.498 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161346058E+00 (Ha/atom) +Total free energy : -5.2322692116E+01 (Ha) +Band structure energy : -9.1006469747E+00 (Ha) +Exchange correlation energy : -2.0476200777E+01 (Ha) +Self and correction energy : -7.6945327764E+01 (Ha) +-Entropy*kb*T : -1.4240901245E-01 (Ha) +Fermi level : -2.8581862462E-02 (Ha) +RMS force : 1.1426498999E-02 (Ha/Bohr) +Maximum force : 1.5109722204E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4075539300E+00 (GPa) +Maximum stress : 5.8205449587E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 56.184 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8872833433642 18.885948409135 18.8847152449234 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149899 (Bohr) +Mesh spacing in y-direction : 0.149888 (Bohr) +Mesh spacing in z direction : 0.149879 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6161651024E+00 3.471E-03 3.854 +2 -2.6162789162E+00 1.603E-03 3.845 +3 -2.6162817429E+00 1.069E-02 3.950 +4 -2.6162797559E+00 1.581E-03 3.730 +5 -2.6162797666E+00 1.551E-03 3.710 +6 -2.6162797214E+00 1.255E-04 3.628 +7 -2.6162797179E+00 4.991E-05 3.679 +8 -2.6162797180E+00 3.466E-05 3.597 +9 -2.6162797187E+00 2.115E-05 3.583 +10 -2.6162797189E+00 9.428E-06 3.556 +11 -2.6162797200E+00 4.481E-06 3.663 +12 -2.6162797213E+00 4.901E-06 3.530 +13 -2.6162797204E+00 6.365E-06 3.489 +14 -2.6162797218E+00 8.918E-07 3.548 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162797218E+00 (Ha/atom) +Total free energy : -5.2325594437E+01 (Ha) +Band structure energy : -9.1016955612E+00 (Ha) +Exchange correlation energy : -2.0481161769E+01 (Ha) +Self and correction energy : -7.6945327718E+01 (Ha) +-Entropy*kb*T : -1.4187666526E-01 (Ha) +Fermi level : -2.8641846224E-02 (Ha) +RMS force : 1.1663692461E-02 (Ha/Bohr) +Maximum force : 1.5551309461E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.4012136322E+00 (GPa) +Maximum stress : 5.8246676088E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 52.633 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8843853044282 18.8826527812639 18.8810557454368 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149876 (Bohr) +Mesh spacing in y-direction : 0.149862 (Bohr) +Mesh spacing in z direction : 0.14985 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163314516E+00 3.483E-03 3.799 +2 -2.6164457728E+00 2.346E-03 3.830 +3 -2.6164495234E+00 1.264E-02 3.782 +4 -2.6164466929E+00 2.931E-03 3.645 +5 -2.6164465481E+00 1.009E-03 3.719 +6 -2.6164465359E+00 1.161E-04 3.723 +7 -2.6164465340E+00 5.643E-05 3.615 +8 -2.6164465338E+00 3.673E-05 3.681 +9 -2.6164465354E+00 2.150E-05 3.669 +10 -2.6164465357E+00 9.313E-06 3.687 +11 -2.6164465366E+00 4.326E-06 3.656 +12 -2.6164465373E+00 2.127E-06 3.545 +13 -2.6164465375E+00 9.383E-07 3.540 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164465375E+00 (Ha/atom) +Total free energy : -5.2328930751E+01 (Ha) +Band structure energy : -9.1027952190E+00 (Ha) +Exchange correlation energy : -2.0486878458E+01 (Ha) +Self and correction energy : -7.6945327983E+01 (Ha) +-Entropy*kb*T : -1.4127051177E-01 (Ha) +Fermi level : -2.8705406048E-02 (Ha) +RMS force : 1.1912643544E-02 (Ha/Bohr) +Maximum force : 1.6297493781E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.3939403842E+00 (GPa) +Maximum stress : 5.8289523539E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 49.165 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8811016120712 18.8789150400976 18.8769022804101 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.14985 (Bohr) +Mesh spacing in y-direction : 0.149833 (Bohr) +Mesh spacing in z direction : 0.149817 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6165193279E+00 3.497E-03 3.796 +2 -2.6166336278E+00 2.800E-03 3.650 +3 -2.6166376882E+00 1.335E-02 3.802 +4 -2.6166345980E+00 3.441E-03 3.736 +5 -2.6166343800E+00 9.017E-04 3.612 +6 -2.6166343736E+00 1.167E-04 3.716 +7 -2.6166343723E+00 5.702E-05 3.664 +8 -2.6166343723E+00 3.629E-05 3.697 +9 -2.6166343739E+00 2.034E-05 3.675 +10 -2.6166343741E+00 9.127E-06 3.683 +11 -2.6166343747E+00 4.355E-06 3.546 +12 -2.6166343756E+00 2.127E-06 9.028 +13 -2.6166343754E+00 8.622E-07 3.511 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6166343754E+00 (Ha/atom) +Total free energy : -5.2332687507E+01 (Ha) +Band structure energy : -9.1039714249E+00 (Ha) +Exchange correlation energy : -2.0493341844E+01 (Ha) +Self and correction energy : -7.6945328526E+01 (Ha) +-Entropy*kb*T : -1.4059188699E-01 (Ha) +Fermi level : -2.8772162153E-02 (Ha) +RMS force : 1.2169236381E-02 (Ha/Bohr) +Maximum force : 1.7092549188E-02 (Ha/Bohr) +Time for force calculation : 0.083 (sec) +Pressure : -5.3857387452E+00 (GPa) +Maximum stress : 5.8334258597E+00 (GPa) +Time for stress calculation : 0.197 (sec) +MD step time : 54.408 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8774235958374 18.8747245408583 18.8722416376902 +CHEB_DEGREE: 42 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.149821 (Bohr) +Mesh spacing in y-direction : 0.149799 (Bohr) +Mesh spacing in z direction : 0.14978 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6167277976E+00 3.486E-03 3.813 +2 -2.6168420700E+00 1.174E-03 3.766 +3 -2.6168437383E+00 6.593E-03 3.710 +4 -2.6168430015E+00 1.240E-03 3.724 +5 -2.6168430821E+00 2.063E-03 3.723 +6 -2.6168429918E+00 1.811E-04 3.729 +7 -2.6168429881E+00 5.562E-05 3.722 +8 -2.6168429880E+00 3.905E-05 3.704 +9 -2.6168429899E+00 2.647E-05 3.663 +10 -2.6168429901E+00 1.131E-05 3.523 +11 -2.6168429903E+00 4.414E-06 3.634 +12 -2.6168429917E+00 3.153E-06 3.556 +13 -2.6168429926E+00 7.864E-06 3.551 +14 -2.6168429925E+00 1.346E-06 3.587 +15 -2.6168429922E+00 7.106E-07 3.481 +Total number of SCF: 15 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6168429922E+00 (Ha/atom) +Total free energy : -5.2336859843E+01 (Ha) +Band structure energy : -9.1052368287E+00 (Ha) +Exchange correlation energy : -2.0500548687E+01 (Ha) +Self and correction energy : -7.6945329479E+01 (Ha) +-Entropy*kb*T : -1.3984038083E-01 (Ha) +Fermi level : -2.8841379049E-02 (Ha) +RMS force : 1.2430326801E-02 (Ha/Bohr) +Maximum force : 1.7936522663E-02 (Ha/Bohr) +Time for force calculation : 0.084 (sec) +Pressure : -5.3766379493E+00 (GPa) +Maximum stress : 5.8381481897E+00 (GPa) +Time for stress calculation : 0.197 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 686.645 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.inpt b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.inpt new file mode 100644 index 00000000..b8324e93 --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.inpt @@ -0,0 +1,45 @@ +# nprocs: 48 +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1 0.0 0.0 +0.0 1.0 0.0 +0.0 0.0 1.0 +MESH_SPACING: 0.25 +BC: P P P +KPOINT_GRID: 1 1 1 +EXCHANGE_CORRELATION: GGA_PBE +TOL_SCF: 1e-6 +# TOL_POISSON: 1e-7 +# TOL_PSEUDOCHARGE: 1e-5 +MIXING_PARAMETER: 1.0 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +PRECOND_KERKER_THRESH: 0 + +# MD +MD_FLAG: 1 # 1 = MD, 0 = no MD (default) +ION_TEMP: 2400 # kelvin +# ION_TEMP_END: 1120 +MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) +#QMASS: 1600 # mass for NH thermostat +MD_TIMESTEP: 1 # fs +MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first +#TWTIME: 1400 +RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new +#ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) +EXTERNAL_PRESSURE: 0.1 GPa +#EXTERNAL_STRESS: 0 0 0 0 0 0 +NPT_NP_QMASS: 2000 +NPT_NP_BMASS: 0.5 +NPT_NP_ANGLES: 1 +#NPT_SCALE_CONSTRAINTS: 12 + +NSTATES: 80 + +# outputs +# CALC_PRES: 1 +CALC_STRESS: 1 # whether this selection changes the result of NPT? +PRINT_ATOMS: 1 +# PRINT_VELS: 1 +PRINT_FORCES: 1 +PRINT_MDOUT: 1 # print MD output to .aimd file diff --git a/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.ion b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.ion new file mode 100644 index 00000000..b6420e8f --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.ion @@ -0,0 +1,41 @@ +#CELL: 15 15 15 +#LATVEC +# 1.000000000000000 0.000000000000000 0.000000000000000 +# 0.000000000000000 1.000000000000000 0.000000000000000 +# 0.100000000000000 0.100000000000000 0.900000000000000 +#PBC: True True True +# + + +ATOM_TYPE: Al # atom type followed with valence charge +N_TYPE_ATOM: 18 # number of atoms of this type +PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +ATOMIC_MASS: 26.9815385 +COORD_FRAC: # coordinates follows +0.0 0.0 0.0 +0.0 0.0 0.333333 +0.0 0.0 0.666666 +0.0 0.333333 0.0 +0.0 0.333333 0.333333 +0.0 0.333333 0.666666 +0.0 0.666666 0.0 +0.0 0.666666 0.333333 +0.0 0.666666 0.666666 +0.333333 0.0 0.0 +0.333333 0.0 0.333333 +0.333333 0.0 0.666666 +0.333333 0.333333 0.0 +0.333333 0.333333 0.333333 +0.333333 0.333333 0.666666 +0.333333 0.666666 0.0 +0.333333 0.666666 0.333333 +0.333333 0.666666 0.666666 + + +ATOM_TYPE: C # atom type followed with valence charge +N_TYPE_ATOM: 2 # number of atoms of this type +PSEUDO_POT: ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +ATOMIC_MASS: 12.011 +COORD_FRAC: # coordinates follows +0.666666 0.0 0.0 +0.666666 0.0 0.333333 diff --git a/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refaimd b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refaimd new file mode 100644 index 00000000..db1eb361 --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refaimd @@ -0,0 +1,1168 @@ +:Description: + +:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr +:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu + where atu is the atomic unit of time, hbar/Ha +:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr +:Desc_MDTM: MD time. Unit=second +:Desc_TEL: Electronic temperature. Unit=Kelvin +:Desc_TIO: Ionic temperature. Unit=Kelvin +:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom +:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom +:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom + where N = number of particles, k = Boltzmann constant +:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom +:Desc_UEN: Internal energy. Unit=Ha/atom +:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom +:Desc_ANGLES: angles between cell lattice vectors. Format: (angle between 1 and 2, angle between 1 and 3, angle between 2 and 3). Unit = Degree +:Desc_VOLUME: Volume of the full lattice. Unit = Bohr^3 +:Desc_LATVEC_SCALE: ratio of length of cell lattice vectors over length of input lattice vectors. Unit = 1 +:Desc_LatVec: Lattice vectors, purpose: only to represent change in angles during NPT_NP ensemble (has same magnitude as initial LatVec). Unit = Bohr +:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha +:Desc_SNOSE[0]: Position variable of the thermostat +:Desc_SNOSE[1]: Velocity variable of the thermostat +:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_CONSTRESS: Constraint stress (due to restricting cell's full flexibility) in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_TOTSTRESS: Total internal stress in cartesian coordinate (also accounting stresses due to any constraint on cell flexibility). Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) +:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa +:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa +:Desc_CONPRES: Constraint pressure (pressure due to restricting cell flexibility). Unit=GPa +:Desc_TOTPRES: Total internal pressure (also accounting pressure due to any constraint on cell flexibility). Unit=GPa +:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa + where N = number of particles, k = Boltzmann constant, V = volume +:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu +:Desc_MIND: Minimum of the distance of all ions of the same type. 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Al: 5.9058872561E+00 +C - C: 6.0534637367E+00 +Al - C: 6.1406664112E+00 diff --git a/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refout b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refout new file mode 100644 index 00000000..5ee2e94b --- /dev/null +++ b/tests/Al18C2_NPTNP_full_flex/standard/Al18C2_NPTNP_full_flex.refout @@ -0,0 +1,648 @@ +*************************************************************************** +* SPARC (version December 03, 2025) * +* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * +* Distributed under GNU General Public License 3 (GPL) * +* Start time: Sun Apr 5 12:57:36 2026 * +*************************************************************************** + Input parameters +*************************************************************************** +LATVEC_SCALE: 18.897259886 18.897259886 18.897259886 +LATVEC: +1.000000000000000 0.000000000000000 0.000000000000000 +0.000000000000000 1.000000000000000 0.000000000000000 +0.000000000000000 0.000000000000000 1.000000000000000 +WARNING: This system is cuboidal. To get the best performance, please align the lattice vectors onto standard cartesian coordinate. +FD_GRID: 76 76 76 +FD_ORDER: 12 +BC: P P P +KPOINT_GRID: 1 1 1 +KPOINT_SHIFT: 0 0 0 +SPIN_TYP: 0 +ELEC_TEMP_TYPE: Fermi-Dirac +ELEC_TEMP: 2400 +EXCHANGE_CORRELATION: GGA_PBE +HUBBARD_FLAG: 0 +NSTATES: 80 +CHEB_DEGREE: 30 +CHEFSI_BOUND_FLAG: 0 +CALC_STRESS: 1 +TWTIME: 1E+09 +MD_FLAG: 1 +MD_METHOD: NPT_NP +MD_TIMESTEP: 1 +MD_NSTEP: 10 +ION_VEL_DSTR: 2 +ION_VEL_DSTR_RAND: 0 +ION_TEMP: 2400 +NPT_SCALE_VECS: 1 2 3 +NPT_SCALE_CONSTRAINTS: none +NPT_NP_ANGLES: 1 +NPT_NP_QMASS: 2000 +NPT_NP_BMASS: 0.5 +TARGET_STRESS: 0.1 0.1 0.1 0 0 0 GPa +MAXIT_SCF: 100 +MINIT_SCF: 2 +MAXIT_POISSON: 3000 +TOL_SCF: 1.00E-06 +POISSON_SOLVER: AAR +TOL_POISSON: 1.00E-08 +TOL_LANCZOS: 1.00E-02 +TOL_PSEUDOCHARGE: 1.00E-09 +MIXING_VARIABLE: density +MIXING_PRECOND: kerker +TOL_PRECOND: 6.18E-05 +PRECOND_KERKER_KTF: 1 +PRECOND_KERKER_THRESH: 0 +MIXING_PARAMETER: 1 +MIXING_HISTORY: 7 +PULAY_FREQUENCY: 1 +PULAY_RESTART: 0 +REFERENCE_CUTOFF: 0.5 +RHO_TRIGGER: 4 +NUM_CHEFSI: 1 +FIX_RAND: 0 +VERBOSITY: 1 +PRINT_FORCES: 1 +PRINT_ATOMS: 1 +PRINT_EIGEN: 0 +PRINT_DENSITY: 0 +PRINT_MDOUT: 1 +PRINT_VELS: 1 +PRINT_RESTART: 1 +PRINT_RESTART_FQ: 1 +PRINT_ENERGY_DENSITY: 0 +OUTPUT_FILE: Al18C2_NPTNP_full_flex +*************************************************************************** + Cell +*************************************************************************** +Lattice vectors (Bohr): +18.897259886000001 0.000000000000000 0.000000000000000 +0.000000000000000 18.897259886000001 0.000000000000000 +0.000000000000000 0.000000000000000 18.897259886000001 +Volume: 6.7483330373E+03 (Bohr^3) +Density: 7.5528236408E-02 (amu/Bohr^3), 8.4635982984E-01 (g/cc) +*************************************************************************** + Parallelization +*************************************************************************** +NP_SPIN_PARAL: 1 +NP_KPOINT_PARAL: 1 +NP_BAND_PARAL: 80 +NP_DOMAIN_PARAL: 1 1 1 +NP_DOMAIN_PHI_PARAL: 4 4 5 +EIG_SERIAL_MAXNS: 1500 +*************************************************************************** + Initialization +*************************************************************************** +Number of processors : 80 +Mesh spacing : 0.248648 (Bohr) +Number of symmetry adapted k-points: 1 +Output printed to : Al18C2_NPTNP_full_flex.out_05 +MD output printed to : Al18C2_NPTNP_full_flex.aimd_05 +Total number of atom types : 2 +Total number of atoms : 20 +Total number of electrons : 62 +Atom type 1 (valence electrons) : Al 3 +Pseudopotential : ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 +Atomic mass : 26.9815385 +Pseudocharge radii of atom type 1 : 6.96 6.96 6.96 (x, y, z dir) +Number of atoms of type 1 : 18 +Atom type 2 (valence electrons) : C 4 +Pseudopotential : ../../../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 +Atomic mass : 12.011 +Pseudocharge radii of atom type 2 : 7.21 7.21 7.21 (x, y, z dir) +Number of atoms of type 2 : 2 +Estimated total memory usage : 1.97 GB +Estimated memory per processor : 25.24 MB +=================================================================== + Self Consistent Field (SCF#1) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6085048478E+00 2.222E-01 4.695 +2 -2.6455774974E+00 6.115E-01 1.387 +3 -2.6194565074E+00 3.648E-01 1.369 +4 -2.6234750168E+00 3.891E-01 1.350 +5 -2.6160846046E+00 1.010E-01 1.345 +6 -2.6159394181E+00 1.024E-01 1.325 +7 -2.6158575550E+00 8.390E-02 1.329 +8 -2.6157181717E+00 2.372E-02 1.350 +9 -2.6157407102E+00 3.414E-02 1.323 +10 -2.6157119342E+00 8.710E-03 1.318 +11 -2.6157127764E+00 9.141E-03 1.313 +12 -2.6157118757E+00 1.112E-03 1.311 +13 -2.6157122107E+00 4.284E-04 1.300 +14 -2.6157123232E+00 2.094E-04 1.293 +15 -2.6157123764E+00 1.136E-04 1.263 +16 -2.6157123822E+00 2.158E-04 1.257 +17 -2.6157123824E+00 7.035E-05 1.259 +18 -2.6157123846E+00 2.007E-05 1.250 +19 -2.6157123849E+00 1.344E-05 1.245 +20 -2.6157123872E+00 4.760E-06 1.228 +21 -2.6157123855E+00 2.448E-06 1.230 +22 -2.6157123873E+00 2.947E-06 1.210 +23 -2.6157123870E+00 7.583E-07 1.184 +Total number of SCF: 23 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157123870E+00 (Ha/atom) +Total free energy : -5.2314247740E+01 (Ha) +Band structure energy : -9.0952982482E+00 (Ha) +Exchange correlation energy : -2.0462262872E+01 (Ha) +Self and correction energy : -7.6945217010E+01 (Ha) +-Entropy*kb*T : -1.4401402155E-01 (Ha) +Fermi level : -2.8332769482E-02 (Ha) +RMS force : 1.0671799968E-02 (Ha/Bohr) +Maximum force : 1.3274747035E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4299705565E+00 (GPa) +Maximum stress : 5.8022454141E+00 (GPa) +Time for stress calculation : 0.119 (sec) +MD step time : 33.857 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8969060750195 18.8968605602439 18.8968172756089 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248644 (Bohr) +Mesh spacing in y-direction : 0.248643 (Bohr) +Mesh spacing in z direction : 0.248642 (Bohr) +=================================================================== + Self Consistent Field (SCF#2) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159453515E+00 3.773E-02 1.384 +2 -2.6165149088E+00 1.886E-01 1.335 +3 -2.6157888243E+00 5.293E-02 1.324 +4 -2.6159246051E+00 9.229E-02 1.333 +5 -2.6157320278E+00 3.537E-03 1.313 +6 -2.6157309389E+00 2.134E-03 1.306 +7 -2.6157309953E+00 9.733E-04 1.304 +8 -2.6157312722E+00 5.229E-04 1.294 +9 -2.6157314826E+00 3.409E-04 1.287 +10 -2.6157316213E+00 1.557E-04 1.289 +11 -2.6157316722E+00 7.440E-05 1.253 +12 -2.6157316789E+00 5.415E-05 1.242 +13 -2.6157316799E+00 8.482E-05 1.231 +14 -2.6157316803E+00 1.822E-05 1.240 +15 -2.6157316807E+00 5.826E-06 1.225 +16 -2.6157316812E+00 3.152E-06 1.220 +17 -2.6157316811E+00 1.813E-06 1.203 +18 -2.6157316841E+00 1.394E-06 1.192 +19 -2.6157316825E+00 1.084E-06 1.179 +20 -2.6157316823E+00 2.594E-07 1.170 +Total number of SCF: 20 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157316823E+00 (Ha/atom) +Total free energy : -5.2314633645E+01 (Ha) +Band structure energy : -9.0959909345E+00 (Ha) +Exchange correlation energy : -2.0462741447E+01 (Ha) +Self and correction energy : -7.6945216544E+01 (Ha) +-Entropy*kb*T : -1.4390662031E-01 (Ha) +Fermi level : -2.8355613114E-02 (Ha) +RMS force : 1.0685582810E-02 (Ha/Bohr) +Maximum force : 1.3505709369E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4296427178E+00 (GPa) +Maximum stress : 5.8059466318E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 25.896 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8961987971643 18.8960614348118 18.8959316278949 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248634 (Bohr) +Mesh spacing in y-direction : 0.248632 (Bohr) +Mesh spacing in z direction : 0.248631 (Bohr) +=================================================================== + Self Consistent Field (SCF#3) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159886653E+00 3.836E-02 1.382 +2 -2.6165807832E+00 1.902E-01 1.333 +3 -2.6158311697E+00 5.426E-02 1.321 +4 -2.6159687888E+00 9.339E-02 1.323 +5 -2.6157718208E+00 3.596E-03 1.311 +6 -2.6157706721E+00 2.211E-03 1.303 +7 -2.6157707106E+00 9.902E-04 1.300 +8 -2.6157709978E+00 5.319E-04 1.290 +9 -2.6157712193E+00 3.510E-04 1.289 +10 -2.6157713651E+00 1.593E-04 1.278 +11 -2.6157714187E+00 7.743E-05 1.267 +12 -2.6157714261E+00 5.859E-05 1.240 +13 -2.6157714270E+00 9.551E-05 1.228 +14 -2.6157714274E+00 1.798E-05 1.235 +15 -2.6157714279E+00 6.180E-06 1.221 +16 -2.6157714287E+00 3.594E-06 1.218 +17 -2.6157714284E+00 2.276E-06 1.200 +18 -2.6157714308E+00 1.764E-06 1.193 +19 -2.6157714303E+00 8.042E-07 1.177 +Total number of SCF: 19 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6157714303E+00 (Ha/atom) +Total free energy : -5.2315428606E+01 (Ha) +Band structure energy : -9.0967763383E+00 (Ha) +Exchange correlation energy : -2.0463958888E+01 (Ha) +Self and correction energy : -7.6945216223E+01 (Ha) +-Entropy*kb*T : -1.4373364337E-01 (Ha) +Fermi level : -2.8386587858E-02 (Ha) +RMS force : 1.0744085813E-02 (Ha/Bohr) +Maximum force : 1.3772561427E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4282078308E+00 (GPa) +Maximum stress : 5.8097443730E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 24.658 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8951374388507 18.8948609604214 18.8946011273613 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.24862 (Bohr) +Mesh spacing in y-direction : 0.248617 (Bohr) +Mesh spacing in z direction : 0.248613 (Bohr) +=================================================================== + Self Consistent Field (SCF#4) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6157721676E+00 3.396E-03 1.289 +2 -2.6158309106E+00 3.300E-03 1.283 +3 -2.6158338481E+00 1.169E-02 1.301 +4 -2.6158314175E+00 4.750E-03 1.265 +5 -2.6158310097E+00 1.803E-04 1.254 +6 -2.6158310093E+00 5.614E-05 1.243 +7 -2.6158310092E+00 3.843E-05 1.240 +8 -2.6158310109E+00 2.120E-05 1.235 +9 -2.6158310110E+00 1.077E-05 1.229 +10 -2.6158310111E+00 4.423E-06 1.227 +11 -2.6158310135E+00 1.727E-06 1.216 +12 -2.6158310110E+00 9.199E-07 1.203 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6158310110E+00 (Ha/atom) +Total free energy : -5.2316620221E+01 (Ha) +Band structure energy : -9.0976537835E+00 (Ha) +Exchange correlation energy : -2.0465909205E+01 (Ha) +Self and correction energy : -7.6945216372E+01 (Ha) +-Entropy*kb*T : -1.4349348641E-01 (Ha) +Fermi level : -2.8425013803E-02 (Ha) +RMS force : 1.0855473645E-02 (Ha/Bohr) +Maximum force : 1.4071158391E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4256467175E+00 (GPa) +Maximum stress : 5.8135811834E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 15.516 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.893719321631 18.8932552651579 18.8928212274633 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248602 (Bohr) +Mesh spacing in y-direction : 0.248595 (Bohr) +Mesh spacing in z direction : 0.24859 (Bohr) +=================================================================== + Self Consistent Field (SCF#5) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6158510941E+00 3.347E-03 1.298 +2 -2.6159091391E+00 1.521E-03 1.275 +3 -2.6159121847E+00 1.267E-02 1.283 +4 -2.6159094482E+00 6.906E-04 1.251 +5 -2.6159094542E+00 8.059E-04 1.248 +6 -2.6159094425E+00 6.295E-05 1.241 +7 -2.6159094394E+00 2.282E-05 1.232 +8 -2.6159094416E+00 1.331E-05 1.233 +9 -2.6159094416E+00 8.250E-06 1.228 +10 -2.6159094421E+00 4.597E-06 1.225 +11 -2.6159094415E+00 1.981E-06 1.211 +12 -2.6159094397E+00 2.124E-06 1.182 +13 -2.6159094417E+00 1.972E-06 1.176 +14 -2.6159094403E+00 7.433E-07 1.175 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6159094403E+00 (Ha/atom) +Total free energy : -5.2318188806E+01 (Ha) +Band structure energy : -9.0985790875E+00 (Ha) +Exchange correlation energy : -2.0468592268E+01 (Ha) +Self and correction energy : -7.6945216770E+01 (Ha) +-Entropy*kb*T : -1.4318523051E-01 (Ha) +Fermi level : -2.8469416111E-02 (Ha) +RMS force : 1.1016358567E-02 (Ha/Bohr) +Maximum force : 1.4397243663E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4220326813E+00 (GPa) +Maximum stress : 5.8174571383E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 17.790 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8919395295415 18.8912379590423 18.8905844576911 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248578 (Bohr) +Mesh spacing in y-direction : 0.248569 (Bohr) +Mesh spacing in z direction : 0.24856 (Bohr) +=================================================================== + Self Consistent Field (SCF#6) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6159487287E+00 3.372E-03 1.291 +2 -2.6160078610E+00 1.731E-03 1.280 +3 -2.6160110635E+00 1.270E-02 1.286 +4 -2.6160082368E+00 1.946E-03 1.259 +5 -2.6160081596E+00 3.646E-04 1.251 +6 -2.6160081583E+00 6.474E-05 1.243 +7 -2.6160081573E+00 3.687E-05 1.240 +8 -2.6160081588E+00 2.281E-05 1.236 +9 -2.6160081590E+00 1.236E-05 1.233 +10 -2.6160081593E+00 5.492E-06 1.225 +11 -2.6160081610E+00 2.002E-06 1.211 +12 -2.6160081590E+00 1.579E-06 1.181 +13 -2.6160081610E+00 1.361E-06 1.204 +14 -2.6160081620E+00 5.044E-07 1.176 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6160081620E+00 (Ha/atom) +Total free energy : -5.2320163240E+01 (Ha) +Band structure energy : -9.0995684685E+00 (Ha) +Exchange correlation energy : -2.0472011587E+01 (Ha) +Self and correction energy : -7.6945217135E+01 (Ha) +-Entropy*kb*T : -1.4280802491E-01 (Ha) +Fermi level : -2.8519371062E-02 (Ha) +RMS force : 1.1212537982E-02 (Ha/Bohr) +Maximum force : 1.4746055461E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4174402490E+00 (GPa) +Maximum stress : 5.8214008667E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 17.865 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8897919558768 18.8888013159287 18.8878817173803 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.24855 (Bohr) +Mesh spacing in y-direction : 0.248537 (Bohr) +Mesh spacing in z direction : 0.248525 (Bohr) +=================================================================== + Self Consistent Field (SCF#7) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6160689582E+00 3.385E-03 1.290 +2 -2.6161280214E+00 2.444E-03 1.288 +3 -2.6161310614E+00 1.147E-02 1.297 +4 -2.6161284527E+00 3.424E-03 1.262 +5 -2.6161282444E+00 3.251E-04 1.247 +6 -2.6161282437E+00 5.425E-05 1.389 +7 -2.6161282428E+00 3.265E-05 1.236 +8 -2.6161282449E+00 1.817E-05 1.237 +9 -2.6161282444E+00 9.636E-06 1.233 +10 -2.6161282447E+00 4.414E-06 1.234 +11 -2.6161282461E+00 1.703E-06 1.211 +12 -2.6161282441E+00 8.534E-07 1.199 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6161282441E+00 (Ha/atom) +Total free energy : -5.2322564882E+01 (Ha) +Band structure energy : -9.1006520070E+00 (Ha) +Exchange correlation energy : -2.0476166717E+01 (Ha) +Self and correction energy : -7.6945217002E+01 (Ha) +-Entropy*kb*T : -1.4236067806E-01 (Ha) +Fermi level : -2.8574811077E-02 (Ha) +RMS force : 1.1432621731E-02 (Ha/Bohr) +Maximum force : 1.5110771275E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4119115384E+00 (GPa) +Maximum stress : 5.8254250751E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 15.650 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8872706381413 18.8859377782233 18.8847039060953 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248517 (Bohr) +Mesh spacing in y-direction : 0.248499 (Bohr) +Mesh spacing in z direction : 0.248483 (Bohr) +=================================================================== + Self Consistent Field (SCF#8) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6162086571E+00 3.454E-03 1.307 +2 -2.6162693431E+00 7.728E-03 1.275 +3 -2.6162702635E+00 1.019E-02 1.277 +4 -2.6162696427E+00 6.843E-03 1.282 +5 -2.6162685934E+00 1.597E-04 1.246 +6 -2.6162685975E+00 5.499E-05 1.257 +7 -2.6162685981E+00 3.748E-05 1.241 +8 -2.6162685995E+00 2.065E-05 1.236 +9 -2.6162685994E+00 1.085E-05 1.232 +10 -2.6162685998E+00 5.479E-06 1.230 +11 -2.6162686012E+00 2.143E-06 1.211 +12 -2.6162685996E+00 1.281E-06 1.188 +13 -2.6162686006E+00 1.377E-06 1.162 +14 -2.6162686028E+00 8.843E-07 1.175 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6162686028E+00 (Ha/atom) +Total free energy : -5.2325372057E+01 (Ha) +Band structure energy : -9.1017937746E+00 (Ha) +Exchange correlation energy : -2.0481065299E+01 (Ha) +Self and correction energy : -7.6945217081E+01 (Ha) +-Entropy*kb*T : -1.4184115976E-01 (Ha) +Fermi level : -2.8634473655E-02 (Ha) +RMS force : 1.1669031628E-02 (Ha/Bohr) +Maximum force : 1.5575163880E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.4054413199E+00 (GPa) +Maximum stress : 5.8295072331E+00 (GPa) +Time for stress calculation : 0.117 (sec) +MD step time : 17.853 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8843701178566 18.8826403564957 18.8810423350812 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248479 (Bohr) +Mesh spacing in y-direction : 0.248456 (Bohr) +Mesh spacing in z direction : 0.248435 (Bohr) +=================================================================== + Self Consistent Field (SCF#9) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6163686745E+00 3.385E-03 1.300 +2 -2.6164280137E+00 3.001E-03 1.280 +3 -2.6164319865E+00 1.461E-02 1.292 +4 -2.6164284354E+00 3.157E-03 1.264 +5 -2.6164282265E+00 4.500E-04 1.246 +6 -2.6164282205E+00 7.113E-05 1.240 +7 -2.6164282212E+00 3.410E-05 1.235 +8 -2.6164282234E+00 1.972E-05 1.235 +9 -2.6164282231E+00 1.125E-05 1.231 +10 -2.6164282233E+00 6.470E-06 1.225 +11 -2.6164282242E+00 2.318E-06 1.207 +12 -2.6164282225E+00 1.607E-06 1.186 +13 -2.6164282246E+00 2.685E-06 1.179 +14 -2.6164282235E+00 8.587E-07 1.160 +Total number of SCF: 14 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6164282235E+00 (Ha/atom) +Total free energy : -5.2328564470E+01 (Ha) +Band structure energy : -9.1030008285E+00 (Ha) +Exchange correlation energy : -2.0486705429E+01 (Ha) +Self and correction energy : -7.6945217438E+01 (Ha) +-Entropy*kb*T : -1.4124821506E-01 (Ha) +Fermi level : -2.8697681588E-02 (Ha) +RMS force : 1.1916655984E-02 (Ha/Bohr) +Maximum force : 1.6320810261E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.3979777667E+00 (GPa) +Maximum stress : 5.8336129525E+00 (GPa) +Time for stress calculation : 0.117 (sec) +MD step time : 17.825 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8810843527925 18.8789013916923 18.876887339682 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248435 (Bohr) +Mesh spacing in y-direction : 0.248407 (Bohr) +Mesh spacing in z direction : 0.24838 (Bohr) +=================================================================== + Self Consistent Field (SCF#10) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6165480653E+00 3.424E-03 1.297 +2 -2.6166084419E+00 4.518E-03 1.283 +3 -2.6166115485E+00 1.327E-02 1.278 +4 -2.6166090089E+00 5.148E-03 1.272 +5 -2.6166084274E+00 2.003E-04 1.246 +6 -2.6166084298E+00 5.506E-05 1.257 +7 -2.6166084307E+00 3.573E-05 1.234 +8 -2.6166084322E+00 1.750E-05 1.236 +9 -2.6166084319E+00 9.534E-06 1.228 +10 -2.6166084323E+00 4.972E-06 1.225 +11 -2.6166084327E+00 2.320E-06 1.209 +12 -2.6166084309E+00 1.114E-06 1.189 +13 -2.6166084327E+00 8.660E-07 1.177 +Total number of SCF: 13 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6166084327E+00 (Ha/atom) +Total free energy : -5.2332168653E+01 (Ha) +Band structure energy : -9.1042773163E+00 (Ha) +Exchange correlation energy : -2.0493097428E+01 (Ha) +Self and correction energy : -7.6945218072E+01 (Ha) +-Entropy*kb*T : -1.4058245138E-01 (Ha) +Fermi level : -2.8764439380E-02 (Ha) +RMS force : 1.2171731436E-02 (Ha/Bohr) +Maximum force : 1.7112369646E-02 (Ha/Bohr) +Time for force calculation : 0.046 (sec) +Pressure : -5.3895638381E+00 (GPa) +Maximum stress : 5.8378199911E+00 (GPa) +Time for stress calculation : 0.118 (sec) +MD step time : 16.662 (sec) +*************************************************************************** + Reinitialized parameters +*************************************************************************** +LATVEC_SCALE: 18.8774048711676 18.8747104701288 18.8722259615035 +CHEB_DEGREE: 30 +*************************************************************************** + Reinitialization +*************************************************************************** +Mesh spacing in x-direction : 0.248387 (Bohr) +Mesh spacing in y-direction : 0.248351 (Bohr) +Mesh spacing in z direction : 0.248319 (Bohr) +=================================================================== + Self Consistent Field (SCF#11) +=================================================================== +Iteration Free Energy (Ha/atom) SCF Error Timing (sec) +1 -2.6167532989E+00 3.373E-03 1.340 +2 -2.6168124483E+00 1.535E-03 1.269 +3 -2.6168154404E+00 1.235E-02 1.282 +4 -2.6168128030E+00 5.485E-04 1.253 +5 -2.6168128293E+00 1.093E-03 1.249 +6 -2.6168127988E+00 6.755E-05 1.245 +7 -2.6168127981E+00 3.298E-05 1.232 +8 -2.6168128001E+00 2.095E-05 1.236 +9 -2.6168127993E+00 1.187E-05 1.234 +10 -2.6168127996E+00 6.001E-06 1.225 +11 -2.6168128007E+00 2.099E-06 1.211 +12 -2.6168127989E+00 8.068E-07 1.212 +Total number of SCF: 12 +==================================================================== + Energy and force calculation +==================================================================== +Free energy per atom : -2.6168127989E+00 (Ha/atom) +Total free energy : -5.2336255979E+01 (Ha) +Band structure energy : -9.1056148551E+00 (Ha) +Exchange correlation energy : -2.0500267743E+01 (Ha) +Self and correction energy : -7.6945219214E+01 (Ha) +-Entropy*kb*T : -1.3984101949E-01 (Ha) +Fermi level : -2.8834521210E-02 (Ha) +RMS force : 1.2431612587E-02 (Ha/Bohr) +Maximum force : 1.7951609070E-02 (Ha/Bohr) +Time for force calculation : 0.047 (sec) +Pressure : -5.3802912455E+00 (GPa) +Maximum stress : 5.8422471202E+00 (GPa) +Time for stress calculation : 0.120 (sec) +*************************************************************************** + Timing info +*************************************************************************** +Total walltime : 219.244 sec +___________________________________________________________________________ + +*************************************************************************** +* Material Physics & Mechanics Group, Georgia Tech * +* PI: Phanish Suryanarayana * +* List of contributors: See the documentation * +* Citation: See README.md or the documentation for details * +* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * +* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * +*************************************************************************** + diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd deleted file mode 100644 index 2551e57c..00000000 --- a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refaimd +++ /dev/null @@ -1,939 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 22.50 -:TWIST: 0 -:TEL: 2400 -:TIO: 2400 -:TEN: -2.6302760701E+00 -:KEN: 1.0830495547E-02 -:KENIG: 1.1400521628E-02 -:FEN: -2.6411065657E+00 -:UEN: -2.6366295790E+00 -:TSEN: -4.4769866837E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 0.0000000000E+00 0.0000000000E+00 4.3400663469E+00 - 0.0000000000E+00 0.0000000000E+00 8.6801326939E+00 - 0.0000000000E+00 5.8266493047E+00 0.0000000000E+00 - 0.0000000000E+00 5.8266493047E+00 4.3400663469E+00 - 0.0000000000E+00 5.8266493047E+00 8.6801326939E+00 - 0.0000000000E+00 1.1653298609E+01 0.0000000000E+00 - 0.0000000000E+00 1.1653298609E+01 4.3400663469E+00 - 0.0000000000E+00 1.1653298609E+01 8.6801326939E+00 - 4.4408516321E+00 0.0000000000E+00 0.0000000000E+00 - 4.4408516321E+00 0.0000000000E+00 4.3400663469E+00 - 4.4408516321E+00 0.0000000000E+00 8.6801326939E+00 - 4.4408516321E+00 5.8266493047E+00 0.0000000000E+00 - 4.4408516321E+00 5.8266493047E+00 4.3400663469E+00 - 4.4408516321E+00 5.8266493047E+00 8.6801326939E+00 - 4.4408516321E+00 1.1653298609E+01 0.0000000000E+00 - 4.4408516321E+00 1.1653298609E+01 4.3400663469E+00 - 4.4408516321E+00 1.1653298609E+01 8.6801326939E+00 - 8.8817032643E+00 0.0000000000E+00 0.0000000000E+00 - 8.8817032643E+00 0.0000000000E+00 4.3400663469E+00 -:V: - -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 - 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 - 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 - -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 - 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 - -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 - -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 - 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 - 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 - -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 - 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 - 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 - 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 - 7.8609552254E-04 3.4903251115E-04 -5.0995713773E-05 - -6.9672186847E-04 5.7127171699E-04 -2.9842613860E-04 - 6.0936489813E-05 -8.3800668387E-04 -5.9302851573E-05 - -3.2116552146E-04 5.9649571820E-04 -2.8067877708E-05 - -1.4190760424E-04 9.6824119483E-06 -4.3002551677E-04 - 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 - -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 -:F: - -8.4344291940E-02 -1.4029342453E-08 -4.3140080588E-04 - -8.4344345514E-02 -1.8257088655E-08 4.2991815163E-04 - -5.2802732711E-02 -3.3831889065E-08 1.4779980264E-06 - -5.2899768247E-02 1.4882663443E-04 -1.1951807147E-03 - -5.2899954476E-02 1.4874459336E-04 1.1937531892E-03 - -5.0287594094E-02 -1.5717517431E-03 1.3973709266E-06 - -5.2899819093E-02 -1.4882874636E-04 -1.1951044979E-03 - -5.2899943917E-02 -1.4870100257E-04 1.1937197298E-03 - -5.0287650892E-02 1.5717805223E-03 1.3642338649E-06 - 8.4345364845E-02 -2.6476157499E-08 -4.3166655915E-04 - 8.4345407278E-02 -2.1281850694E-08 4.3028881947E-04 - 5.2802969939E-02 -1.3989446690E-08 1.4264057432E-06 - 5.2899894075E-02 1.4904439762E-04 -1.1952651725E-03 - 5.2899996230E-02 1.4893625983E-04 1.1939195910E-03 - 5.0287647440E-02 -1.5714939448E-03 1.3702011343E-06 - 5.2899878645E-02 -1.4897964753E-04 -1.1952153216E-03 - 5.2900084614E-02 -1.4891154118E-04 1.1938788100E-03 - 5.0287744047E-02 1.5715273045E-03 1.3517740503E-06 - -1.4677014040E-06 -6.8303091901E-09 3.8025276221E-02 - -1.4185277829E-06 -5.8390325554E-08 -3.8025309424E-02 -:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020212061E+01 -:STRIO: - -1.5729135264E+00 1.6646213304E-01 -3.0701669489E-01 - 1.6646213304E-01 -1.6073820576E+00 6.5632546225E-02 - -3.0701669489E-01 6.5632546225E-02 -1.0232852406E+00 -:STRESS: - -1.1328763012E+01 1.3902290150E-07 -1.9365647584E-06 - 1.3902290150E-07 1.8309392875E+00 -3.7891280137E-07 - -1.9365647584E-06 -3.7891280137E-07 -2.2161420625E+01 -:PRESIO: 1.4011936082E+00 -:PRES: 1.0553081450E+01 -:PRESIG: 1.4749406402E+00 -:MIND: -Al - Al: 4.3400663469E+00 -C - C: 4.3400663469E+00 -Al - C: 4.4408516321E+00 -:MDSTEP: 2 -:MDTM: 19.18 -:TWIST: 0 -:TEL: 2400 -:TIO: 2409.02771709026 -:TEN: -2.6303237553E+00 -:KEN: 1.0871234984E-02 -:KENIG: 1.1443405247E-02 -:FEN: -2.6411949903E+00 -:UEN: -2.6367154444E+00 -:TSEN: -4.4795459238E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 1.3319413667E+01 2.8424801529E-02 1.8142832601E-02 - 1.3321237060E+01 1.7473463732E+01 4.3614686505E+00 - 2.4827226495E-02 1.7461192344E+01 8.6674069510E+00 - 1.3307120545E+01 5.8210240828E+00 1.3001607596E+01 - 1.0009459925E-02 5.8434064853E+00 4.3387060215E+00 - 1.3313686576E+01 5.8418789481E+00 8.6776588849E+00 - 1.3287896686E+01 1.1628774412E+01 1.0950782165E-02 - 1.3322500567E+01 1.1658707727E+01 4.3563610615E+00 - 1.7048415713E-02 1.1633745228E+01 8.6862026965E+00 - 4.4252802887E+00 1.7478841075E+01 1.2994639698E+01 - 4.4446024535E+00 7.9848346830E-04 4.3273561860E+00 - 4.4467232506E+00 1.7460323305E+01 8.6981077112E+00 - 4.4654089601E+00 5.8247197920E+00 1.5687725386E-02 - 4.4751875279E+00 5.8410837122E+00 4.3380000962E+00 - 4.4137961123E+00 5.8502114440E+00 8.6677965270E+00 - 4.4452089752E+00 1.1618649688E+01 1.3017720286E+01 - 4.4294126354E+00 1.1677952958E+01 4.3389479466E+00 - 4.4367325001E+00 1.1653753495E+01 8.6623561220E+00 - 8.8899177831E+00 7.5603687154E-03 1.4692242984E-02 - 8.8667070747E+00 1.7478239713E+01 4.3314960858E+00 -:V: - -7.6303642574E-05 6.8755110246E-04 4.3884649622E-04 - -3.2198637804E-05 -1.5726495783E-04 5.1767686414E-04 - 6.0053143836E-04 -4.5409045515E-04 -3.0783782703E-04 - -3.7365486818E-04 -1.3606524208E-04 -4.5004592486E-04 - 2.4211304342E-04 4.0532976167E-04 -3.2915219483E-05 - -2.1483293325E-04 3.6838104551E-04 -5.9859721139E-05 - -8.3864968979E-04 -5.9320163167E-04 2.6488214324E-04 - -1.6363865806E-06 1.3083802262E-04 3.9413234364E-04 - 4.1237427839E-04 -4.7296545270E-04 1.4680160146E-04 - -3.7664623159E-04 -2.7195505915E-05 -6.1858839040E-04 - 9.0726451991E-05 1.9314055311E-05 -3.0744983354E-04 - 1.4202518557E-04 -4.7511115277E-04 4.3476512303E-04 - 5.9400301908E-04 -4.6671867357E-05 3.7946132617E-04 - 8.3053114475E-04 3.4914554446E-04 -4.9990437158E-05 - -6.5443033802E-04 5.6993097551E-04 -2.9841459931E-04 - 1.0539725455E-04 -8.3810273341E-04 -6.0305377987E-05 - -2.7669128339E-04 5.9634979369E-04 -2.7063433443E-05 - -9.9635304580E-05 1.1002959599E-05 -4.3000941225E-04 - 1.9869625083E-04 1.8287339104E-04 3.5538217747E-04 - -3.6273416648E-04 -4.1741506086E-05 -2.0731218758E-04 -:F: - -8.5903151496E-02 2.1170218111E-03 -2.8340827815E-03 - -8.4398995505E-02 -7.8941028509E-04 -3.1127592467E-03 - -5.3685813610E-02 -9.8953430968E-04 7.2841373808E-03 - -4.9627323412E-02 -7.0138103356E-04 2.3098382077E-03 - -5.0125004319E-02 2.7943939054E-04 -7.7998164116E-04 - -5.2078972967E-02 -1.1227754126E-03 -2.0165007761E-03 - -5.0480738477E-02 -6.0187927934E-04 -6.6816610902E-04 - -5.3730421184E-02 9.9163947853E-04 -4.7579797438E-04 - -5.1172781752E-02 8.9620719762E-04 2.1366938895E-03 - 8.4579411156E-02 8.8913386964E-05 4.9880322683E-03 - 8.4244876335E-02 4.0475519025E-04 1.8214643352E-03 - 5.5211969834E-02 -9.1060460617E-04 -8.1512695650E-03 - 4.9635245608E-02 -6.4911575198E-04 -5.6469963566E-03 - 5.1765134801E-02 8.8034516855E-05 2.2116806205E-03 - 5.0311447022E-02 -8.3147910813E-04 3.9130697851E-03 - 4.9766500967E-02 -1.6636097356E-03 -2.8478208265E-03 - 5.3738799262E-02 1.5077017877E-03 -1.4752186924E-03 - 5.2029411472E-02 1.9207452639E-03 3.3646716424E-03 - 5.7156672336E-04 -3.1796417763E-04 3.9350931695E-02 - -6.5116045960E-04 2.8329567619E-04 -3.9371925855E-02 -:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020213437E+01 -:STRIO: - -1.5749822761E+00 1.6500668283E-01 -2.5326398050E-01 - 1.6500668283E-01 -1.6056534590E+00 6.0852819455E-02 - -2.5326398050E-01 6.0852819455E-02 -1.0384628857E+00 -:STRESS: - -1.1241494107E+01 -1.8928162382E-02 7.6788094843E-02 - -1.8928162382E-02 1.8294440547E+00 -3.7552084303E-02 - 7.6788094843E-02 -3.7552084303E-02 -2.2153849121E+01 -:PRESIO: 1.4063662069E+00 -:PRES: 1.0521966391E+01 -:PRESIG: 1.4804885449E+00 -:MIND: -Al - Al: 4.2966253995E+00 -C - C: 1.7996109882E+01 -Al - C: 4.4295463666E+00 -:MDSTEP: 3 -:MDTM: 18.87 -:TWIST: 0 -:TEL: 2400 -:TIO: 2438.14745283639 -:TEN: -2.6303741984E+00 -:KEN: 1.1002643805E-02 -:KENIG: 1.1581730321E-02 -:FEN: -2.6413768422E+00 -:UEN: -2.6368971344E+00 -:TSEN: -4.4797078004E-03 -:NPT_NP_HAMIL: -4.7683254074E-05 -:R: - 1.3313275239E+01 5.6917460613E-02 3.6183571338E-02 - 1.3316973919E+01 1.7466935945E+01 4.3827589849E+00 - 4.7784290049E-02 1.7442388676E+01 8.6549377426E+00 - 1.3289951778E+01 5.8153756198E+00 1.2983088481E+01 - 1.8275437037E-02 5.8601700180E+00 4.3373193283E+00 - 1.3302997348E+01 5.8570665327E+00 8.6751164298E+00 - 1.3251478260E+01 1.1604234217E+01 2.1876159305E-02 - 1.3320566189E+01 1.1664150214E+01 4.3726364439E+00 - 3.2315536093E-02 1.1614226899E+01 8.6923466366E+00 - 4.4126505811E+00 1.7477720070E+01 1.2969247126E+01 - 4.4512794180E+00 1.6108692877E-03 4.3147123095E+00 - 4.4545119057E+00 1.7440653513E+01 8.7157968523E+00 - 4.4916858316E+00 5.8227681138E+00 3.1176119940E-02 - 4.5113150066E+00 5.8555182871E+00 4.3360115575E+00 - 4.3884939672E+00 5.8737399760E+00 8.6555996966E+00 - 4.4512944681E+00 1.1583949909E+01 1.3015131445E+01 - 4.4198429608E+00 1.1702654750E+01 4.3377789756E+00 - 4.4344218353E+00 1.1654275021E+01 8.6447009223E+00 - 8.8981752652E+00 1.5094407229E-02 3.2452732151E-02 - 8.8516630683E+00 1.7476536487E+01 4.3198551738E+00 -:V: - -1.4845430387E-04 6.8907838680E-04 4.3630467998E-04 - -1.0310159270E-04 -1.5787071832E-04 5.1487205902E-04 - 5.5520322877E-04 -4.5475578797E-04 -3.0160485546E-04 - -4.1521664890E-04 -1.3660479240E-04 -4.4794049894E-04 - 1.9990784843E-04 4.0541628663E-04 -3.3558544651E-05 - -2.5851276507E-04 3.6730290056E-04 -6.1532152946E-05 - -8.8075844279E-04 -5.9349035771E-04 2.6422383528E-04 - -4.6781804900E-05 1.3162336947E-04 3.9358839002E-04 - 3.6922642605E-04 -4.7203942080E-04 1.4854322017E-04 - -3.0544213092E-04 -2.7110849975E-05 -6.1417100770E-04 - 1.6147850166E-04 1.9647078507E-05 -3.0580691636E-04 - 1.8836409442E-04 -4.7570247700E-04 4.2775712950E-04 - 6.3549085330E-04 -4.7200202665E-05 3.7457773306E-04 - 8.7372205833E-04 3.4909179702E-04 -4.8113826006E-05 - -6.1191766294E-04 5.6902386040E-04 -2.9501755347E-04 - 1.4717410488E-04 -8.3919397490E-04 -6.2676148445E-05 - -2.3143701374E-04 5.9739846916E-04 -2.8293059572E-05 - -5.5882083964E-05 1.2612806286E-05 -4.2702501089E-04 - 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1.3189862405E+01 2.5917177267E-01 1.5070136046E-01 - 1.3210195631E+01 1.7419681851E+01 4.5146876986E+00 - 1.5441119660E-01 1.7310424989E+01 8.5965603167E+00 - 1.3134582167E+01 5.7737608320E+00 1.2868680010E+01 - 3.5827642629E-02 5.9752120429E+00 4.3218928012E+00 - 1.3177704861E+01 5.9609186914E+00 8.6502269134E+00 - 1.2961387867E+01 1.1434466583E+01 9.7165677100E-02 - 1.3256284706E+01 1.1705570412E+01 4.4789495629E+00 - 8.8008852093E-02 1.1479652370E+01 8.7424757199E+00 - 4.4028494303E+00 1.7470810163E+01 1.2816649279E+01 - 4.5731576180E+00 8.5436728558E-03 4.2334718885E+00 - 4.5642280307E+00 1.7302485844E+01 8.8060216775E+00 - 4.7089883798E+00 5.8066493377E+00 1.1947128917E-01 - 4.8034529438E+00 5.9540741983E+00 4.3280577570E+00 - 4.2613453679E+00 6.0356557539E+00 8.5853233250E+00 - 4.5315359825E+00 1.1341609176E+01 1.2991432773E+01 - 4.4053242749E+00 1.1877697018E+01 4.3203459922E+00 - 4.4706109453E+00 1.1660381538E+01 8.5361972148E+00 - 8.9583469389E+00 6.3863284556E-02 2.5095518753E-01 - 8.7451159210E+00 1.7467281476E+01 4.1432646863E+00 -:V: - -6.0327793518E-04 6.8745290235E-04 3.3921105685E-04 - -5.3836941315E-04 -1.6354810053E-04 3.7365998619E-04 - 2.2515028777E-04 -4.4290874568E-04 -8.4899298885E-05 - -5.8661495188E-04 -1.4773008775E-04 -3.2294933150E-04 - -2.5069936753E-05 3.7598458727E-04 -7.5070257607E-05 - -5.4335748161E-04 3.4005812332E-04 -1.1094373888E-04 - -1.0375975661E-03 -5.6098866757E-04 2.4886662159E-04 - -3.3641552226E-04 1.5208156050E-04 3.2534000219E-04 - 6.0793648122E-05 -4.4503113585E-04 1.9511871299E-04 - 1.4987292651E-04 -1.8496519794E-05 -4.1138594623E-04 - 5.7976266900E-04 2.8020083266E-05 -2.4501801880E-04 - 5.0515640433E-04 -4.6539519404E-04 1.7138477011E-04 - 7.8631986748E-04 -6.3730301761E-05 2.2004828978E-04 - 1.0587065110E-03 3.2032364393E-04 -3.9867260315E-06 - -3.0407491485E-04 5.3318938096E-04 -1.8016573035E-04 - 3.4449983042E-04 -8.0817816013E-04 -9.7210149764E-05 - 7.8848114433E-05 5.9496492589E-04 -9.6852250629E-05 - 2.5199348234E-04 2.7360159903E-05 -3.0621237005E-04 - 2.0658586415E-04 1.4764381208E-04 9.9627448125E-04 - -3.5558078985E-04 -2.0561359426E-05 -8.5909931732E-04 -:F: - -7.6664496566E-02 1.5443352594E-02 -1.8523700060E-02 - -7.3810759144E-02 -4.7895467751E-03 -3.1622711193E-02 - -4.4655396092E-02 -7.0915642693E-03 5.7491035493E-02 - -2.6790715578E-02 -6.9939339305E-03 2.7845400234E-02 - -2.6146341764E-02 6.3493998100E-04 -1.3969822932E-02 - -5.4604389843E-02 1.2698184361E-03 -1.6273143406E-02 - -3.3520386837E-02 -4.6895880226E-03 2.3909392351E-03 - -4.8937863502E-02 9.8068891856E-03 -1.1593902266E-02 - -4.5714230809E-02 -4.2739704653E-03 1.7427781946E-02 - 6.5668347086E-02 2.9347662756E-03 4.8619578001E-02 - 6.7667217145E-02 3.1952123239E-03 1.0807930047E-02 - 5.9968935065E-02 -9.1113478230E-03 -6.7783155298E-02 - 2.5280909463E-02 -6.4202631176E-03 -3.6451184201E-02 - 4.0550695170E-02 -3.0522055837E-04 1.2421357630E-02 - 4.0338515305E-02 3.4397913707E-03 2.5355959658E-02 - 2.8120808073E-02 -9.8349165681E-03 -9.0398519529E-03 - 4.8260558946E-02 1.3965870047E-02 -2.2962735729E-02 - 5.3682017297E-02 3.3317305689E-03 2.5532967491E-02 - 7.1172921808E-04 -2.9434073965E-03 6.2773844697E-02 - 5.9484736710E-04 2.4313881438E-03 -6.2446587393E-02 -:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276292E+01 -:STRIO: - -2.5040776248E+00 1.5872415027E-01 1.4953972713E-01 - 1.5872415027E-01 -1.4969458926E+00 4.2953422311E-02 - 1.4953972713E-01 4.2953422311E-02 -8.6500391728E-01 -:STRESS: - -7.5838077051E+00 -1.8051546382E-01 5.2484832622E-01 - -1.8051546382E-01 1.3870522842E+00 -2.3184331129E-01 - 5.2484832622E-01 -2.3184331129E-01 -2.2085753088E+01 -:PRESIO: 1.6220091449E+00 -:PRES: 9.4275028364E+00 -:PRESIG: 1.8041154852E+00 -:MIND: -Al - Al: 4.0174008869E+00 -C - C: 1.7834643407E+01 -Al - C: 4.2372065533E+00 diff --git a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout deleted file mode 100644 index 4c95b959..00000000 --- a/tests/Al18C2_NPTNP_onlyc/high_accuracy/Al18C2_NPTNP_onlyc.refout +++ /dev/null @@ -1,572 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:09:50 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 89 117 87 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 2400 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 72 -CHEB_DEGREE: 42 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 1 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 2400 -NPT_SCALE_VECS: 3 -NPT_SCALE_CONSTRAINTS: none -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 1000 -TARGET_PRESSURE: 0.1 GPa -RESTART_FLAG: 1 -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-06 -POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-09 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 2.24E-05 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0 -MIXING_PARAMETER: 1 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -13.322568219000001 0.000000000000000 0.000000000000000 -0.000000000000000 17.479965394000001 0.000000000000000 -0.000000000000000 0.000000000000000 13.020212061000001 -Volume: 3.0321213535E+03 (Bohr^3) -Density: 1.6809673281E-01 (amu/Bohr^3), 1.8836706501E+00 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 2 2 1 -NP_DOMAIN_PHI_PARAL: 4 6 4 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 96 -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z-direction : 0.149658 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.out -MD output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.aimd -Total number of atom types : 2 -Total number of atoms : 20 -Total number of electrons : 62 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 6.74 6.87 6.73 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 -Atomic mass : 12.011 -Pseudocharge radii of atom type 2 : 6.89 6.87 6.88 (x, y, z dir) -Number of atoms of type 2 : 2 -Estimated total memory usage : 3.68 GB -Estimated memory per processor : 39.29 MB -WARNING: Atoms are too close to boundary for b calculation. -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6254185962E+00 1.619E-01 4.444 -2 -2.6410549263E+00 1.735E-01 1.312 -3 -2.6421350980E+00 1.500E-01 1.301 -4 -2.6410862231E+00 2.062E-02 1.283 -5 -2.6411082740E+00 1.594E-02 1.271 -6 -2.6411484994E+00 3.047E-02 1.392 -7 -2.6411051022E+00 2.481E-03 1.257 -8 -2.6411061584E+00 1.170E-03 1.248 -9 -2.6411064705E+00 3.971E-04 1.230 -10 -2.6411065622E+00 1.240E-04 1.209 -11 -2.6411065660E+00 3.653E-05 1.201 -12 -2.6411065663E+00 1.194E-05 1.175 -13 -2.6411065671E+00 6.857E-06 1.202 -14 -2.6411065658E+00 2.087E-06 1.165 -15 -2.6411065657E+00 7.230E-07 1.134 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6411065657E+00 (Ha/atom) -Total free energy : -5.2822131313E+01 (Ha) -Band structure energy : -4.6242161133E+00 (Ha) -Exchange correlation energy : -2.3093638093E+01 (Ha) -Self and correction energy : -7.6944743325E+01 (Ha) --Entropy*kb*T : -8.9539733674E-02 (Ha) -Fermi level : 8.3260168850E-02 (Ha) -RMS force : 5.7179891959E-02 (Ha/Bohr) -Maximum force : 8.4346504832E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.0553081450E+01 (GPa) -Maximum stress : 2.2161420625E+01 (GPa) -Time for stress calculation : 0.154 (sec) -MD step time : 22.499 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202134368298 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6414929841E+00 3.483E-02 1.326 -2 -2.6413655508E+00 5.382E-02 1.287 -3 -2.6412693190E+00 3.664E-02 1.407 -4 -2.6412019655E+00 1.147E-02 1.265 -5 -2.6411989908E+00 8.867E-03 1.255 -6 -2.6411947476E+00 1.047E-03 1.246 -7 -2.6411948856E+00 4.056E-04 1.470 -8 -2.6411949693E+00 1.733E-04 1.211 -9 -2.6411949871E+00 4.711E-05 1.194 -10 -2.6411949871E+00 1.558E-05 1.187 -11 -2.6411949880E+00 6.571E-06 1.156 -12 -2.6411949876E+00 6.370E-06 1.137 -13 -2.6411949924E+00 1.628E-06 1.142 -14 -2.6411949934E+00 1.404E-06 1.111 -15 -2.6411949903E+00 2.755E-07 1.180 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6411949903E+00 (Ha/atom) -Total free energy : -5.2823899806E+01 (Ha) -Band structure energy : -4.6238229038E+00 (Ha) -Exchange correlation energy : -2.3092384506E+01 (Ha) -Self and correction energy : -7.6944748915E+01 (Ha) --Entropy*kb*T : -8.9590918476E-02 (Ha) -Fermi level : 8.3254271379E-02 (Ha) -RMS force : 5.7182125660E-02 (Ha/Bohr) -Maximum force : 8.5975957357E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.0521966391E+01 (GPa) -Maximum stress : 2.2153849121E+01 (GPa) -Time for stress calculation : 0.150 (sec) -MD step time : 19.187 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202161886166 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416995620E+00 3.537E-02 1.346 -2 -2.6414654054E+00 3.924E-02 1.282 -3 -2.6414948825E+00 4.816E-02 1.265 -4 -2.6413779426E+00 4.713E-03 1.258 -5 -2.6413801210E+00 7.930E-03 1.246 -6 -2.6413765730E+00 1.149E-03 1.249 -7 -2.6413767285E+00 4.255E-04 1.239 -8 -2.6413768217E+00 1.706E-04 1.216 -9 -2.6413768405E+00 4.358E-05 1.193 -10 -2.6413768408E+00 1.487E-05 1.237 -11 -2.6413768421E+00 7.063E-06 1.153 -12 -2.6413768417E+00 8.398E-06 1.145 -13 -2.6413768445E+00 2.327E-06 1.217 -14 -2.6413768451E+00 1.143E-06 1.119 -15 -2.6413768422E+00 3.931E-07 1.115 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6413768422E+00 (Ha/atom) -Total free energy : -5.2827536843E+01 (Ha) -Band structure energy : -4.6213875957E+00 (Ha) -Exchange correlation energy : -2.3090500993E+01 (Ha) -Self and correction energy : -7.6944766231E+01 (Ha) --Entropy*kb*T : -8.9594156009E-02 (Ha) -Fermi level : 8.3277580641E-02 (Ha) -RMS force : 5.7184574479E-02 (Ha/Bohr) -Maximum force : 8.7097234898E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.0466652378E+01 (GPa) -Maximum stress : 2.2159549245E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 18.881 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202203203545 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6415431072E+00 2.904E-03 1.234 -2 -2.6416505720E+00 7.103E-04 1.208 -3 -2.6416509194E+00 4.877E-04 1.190 -4 -2.6416509445E+00 6.559E-04 1.190 -5 -2.6416509147E+00 1.861E-04 1.185 -6 -2.6416509190E+00 2.259E-04 1.180 -7 -2.6416509163E+00 3.851E-05 1.176 -8 -2.6416509171E+00 1.467E-05 1.176 -9 -2.6416509154E+00 5.976E-06 1.164 -10 -2.6416509174E+00 1.306E-06 1.276 -11 -2.6416509178E+00 6.555E-07 1.119 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6416509178E+00 (Ha/atom) -Total free energy : -5.2833018356E+01 (Ha) -Band structure energy : -4.6169859206E+00 (Ha) -Exchange correlation energy : -2.3088043987E+01 (Ha) -Self and correction energy : -7.6944793510E+01 (Ha) --Entropy*kb*T : -8.9538176365E-02 (Ha) -Fermi level : 8.3328740780E-02 (Ha) -RMS force : 5.7187224143E-02 (Ha/Bohr) -Maximum force : 8.7668448744E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.0387369653E+01 (GPa) -Maximum stress : 2.2176534672E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 13.646 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.020225844542 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6419084438E+00 2.924E-03 1.244 -2 -2.6420179930E+00 8.215E-04 1.217 -3 -2.6420184392E+00 1.198E-03 1.206 -4 -2.6420183764E+00 6.116E-04 1.203 -5 -2.6420183650E+00 2.381E-04 1.205 -6 -2.6420183663E+00 3.040E-04 1.186 -7 -2.6420183613E+00 3.352E-05 1.193 -8 -2.6420183626E+00 1.311E-05 1.177 -9 -2.6420183608E+00 5.232E-06 1.163 -10 -2.6420183633E+00 1.414E-06 1.145 -11 -2.6420183625E+00 5.399E-07 1.122 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6420183625E+00 (Ha/atom) -Total free energy : -5.2840367250E+01 (Ha) -Band structure energy : -4.6107690450E+00 (Ha) -Exchange correlation energy : -2.3085099775E+01 (Ha) -Self and correction energy : -7.6944829030E+01 (Ha) --Entropy*kb*T : -8.9407737603E-02 (Ha) -Fermi level : 8.3405076606E-02 (Ha) -RMS force : 5.7191212207E-02 (Ha/Bohr) -Maximum force : 8.7677954134E-02 (Ha/Bohr) -Time for force calculation : 0.092 (sec) -Pressure : 1.0284247542E+01 (GPa) -Maximum stress : 2.2200036020E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 13.605 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.020232788601 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6423702958E+00 2.958E-03 1.250 -2 -2.6424822707E+00 8.776E-04 1.226 -3 -2.6424827332E+00 1.165E-03 1.203 -4 -2.6424826941E+00 7.717E-04 1.199 -5 -2.6424826723E+00 2.786E-04 1.191 -6 -2.6424826736E+00 2.803E-04 1.191 -7 -2.6424826678E+00 3.614E-05 1.192 -8 -2.6424826692E+00 1.456E-05 1.189 -9 -2.6424826677E+00 5.421E-06 1.151 -10 -2.6424826701E+00 1.469E-06 1.144 -11 -2.6424826690E+00 5.172E-07 1.123 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6424826690E+00 (Ha/atom) -Total free energy : -5.2849653380E+01 (Ha) -Band structure energy : -4.6029713972E+00 (Ha) -Exchange correlation energy : -2.3081782494E+01 (Ha) -Self and correction energy : -7.6944871308E+01 (Ha) --Entropy*kb*T : -8.9186399815E-02 (Ha) -Fermi level : 8.3502474041E-02 (Ha) -RMS force : 5.7196664984E-02 (Ha/Bohr) -Maximum force : 8.7136014618E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.0157408668E+01 (GPa) -Maximum stress : 2.2222854443E+01 (GPa) -Time for stress calculation : 1.349 (sec) -MD step time : 14.792 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202412026591 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6429311439E+00 2.981E-03 1.239 -2 -2.6430452175E+00 1.033E-03 1.207 -3 -2.6430457533E+00 1.460E-03 1.525 -4 -2.6430456866E+00 7.227E-04 1.198 -5 -2.6430456613E+00 3.370E-04 1.225 -6 -2.6430456631E+00 3.320E-04 1.187 -7 -2.6430456577E+00 3.765E-05 1.192 -8 -2.6430456590E+00 1.724E-05 1.183 -9 -2.6430456579E+00 5.398E-06 1.186 -10 -2.6430456600E+00 1.581E-06 1.144 -11 -2.6430456584E+00 7.237E-07 1.125 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6430456584E+00 (Ha/atom) -Total free energy : -5.2860913167E+01 (Ha) -Band structure energy : -4.5939291130E+00 (Ha) -Exchange correlation energy : -2.3078210198E+01 (Ha) -Self and correction energy : -7.6944918345E+01 (Ha) --Entropy*kb*T : -8.8859418549E-02 (Ha) -Fermi level : 8.3616734038E-02 (Ha) -RMS force : 5.7199590995E-02 (Ha/Bohr) -Maximum force : 8.6077104523E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 1.0007124101E+01 (GPa) -Maximum stress : 2.2234908092E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 18.122 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202511682122 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6435920990E+00 3.013E-03 1.255 -2 -2.6437074480E+00 1.007E-03 1.231 -3 -2.6437080041E+00 1.179E-03 1.204 -4 -2.6437079640E+00 7.856E-04 1.196 -5 -2.6437079380E+00 1.831E-04 1.204 -6 -2.6437079438E+00 3.972E-04 1.186 -7 -2.6437079370E+00 4.158E-05 1.181 -8 -2.6437079366E+00 1.574E-05 1.184 -9 -2.6437079361E+00 3.535E-06 1.158 -10 -2.6437079360E+00 1.306E-06 1.130 -11 -2.6437079397E+00 5.530E-07 1.119 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6437079397E+00 (Ha/atom) -Total free energy : -5.2874158794E+01 (Ha) -Band structure energy : -4.5840251763E+00 (Ha) -Exchange correlation energy : -2.3074532408E+01 (Ha) -Self and correction energy : -7.6944967240E+01 (Ha) --Entropy*kb*T : -8.8417596289E-02 (Ha) -Fermi level : 8.3744037273E-02 (Ha) -RMS force : 5.7191105052E-02 (Ha/Bohr) -Maximum force : 8.4553273116E-02 (Ha/Bohr) -Time for force calculation : 0.091 (sec) -Pressure : 9.8341536633E+00 (GPa) -Maximum stress : 2.2224377226E+01 (GPa) -Time for stress calculation : 0.151 (sec) -MD step time : 13.586 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.020262807294 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6443508194E+00 3.049E-03 1.241 -2 -2.6444693285E+00 1.337E-03 1.254 -3 -2.6444700152E+00 1.867E-03 1.223 -4 -2.6444698728E+00 7.020E-04 1.258 -5 -2.6444698487E+00 2.846E-04 1.245 -6 -2.6444698570E+00 4.138E-04 1.189 -7 -2.6444698478E+00 4.032E-05 1.188 -8 -2.6444698491E+00 1.946E-05 1.182 -9 -2.6444698487E+00 4.305E-06 1.153 -10 -2.6444698491E+00 1.612E-06 1.143 -11 -2.6444698487E+00 8.772E-07 1.118 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6444698487E+00 (Ha/atom) -Total free energy : -5.2889396974E+01 (Ha) -Band structure energy : -4.5737411668E+00 (Ha) -Exchange correlation energy : -2.3070931141E+01 (Ha) -Self and correction energy : -7.6945014836E+01 (Ha) --Entropy*kb*T : -8.7858377945E-02 (Ha) -Fermi level : 8.3880676995E-02 (Ha) -RMS force : 5.7157757689E-02 (Ha/Bohr) -Maximum force : 8.7284926580E-02 (Ha/Bohr) -Time for force calculation : 0.102 (sec) -Pressure : 9.6401620512E+00 (GPa) -Maximum stress : 2.2178857490E+01 (GPa) -Time for stress calculation : 0.144 (sec) -MD step time : 13.747 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202762918554 -CHEB_DEGREE: 42 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.149692 (Bohr) -Mesh spacing in y-direction : 0.149401 (Bohr) -Mesh spacing in z direction : 0.149658 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6452112915E+00 3.067E-03 1.242 -2 -2.6453325537E+00 1.167E-03 1.206 -3 -2.6453331700E+00 9.369E-04 1.205 -4 -2.6453332038E+00 8.802E-04 1.228 -5 -2.6453331566E+00 2.313E-04 1.193 -6 -2.6453331613E+00 2.684E-04 1.183 -7 -2.6453331581E+00 5.550E-05 1.184 -8 -2.6453331587E+00 1.954E-05 1.175 -9 -2.6453331581E+00 3.888E-06 1.159 -10 -2.6453331587E+00 1.256E-06 1.134 -11 -2.6453331611E+00 6.615E-07 1.122 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6453331611E+00 (Ha/atom) -Total free energy : -5.2906663221E+01 (Ha) -Band structure energy : -4.5636585478E+00 (Ha) -Exchange correlation energy : -2.3067629555E+01 (Ha) -Self and correction energy : -7.6945058434E+01 (Ha) --Entropy*kb*T : -8.7183873141E-02 (Ha) -Fermi level : 8.4023753317E-02 (Ha) -RMS force : 5.7086106461E-02 (Ha/Bohr) -Maximum force : 9.0960683672E-02 (Ha/Bohr) -Time for force calculation : 0.090 (sec) -Pressure : 9.4275028364E+00 (GPa) -Maximum stress : 2.2085753088E+01 (GPa) -Time for stress calculation : 0.143 (sec) -MD step time : 13.562 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 161.937 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd deleted file mode 100644 index 610980a1..00000000 --- a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refaimd +++ /dev/null @@ -1,939 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 4.00 -:TWIST: 0 -:TEL: 2400 -:TIO: 2400 -:TEN: -2.6303334274E+00 -:KEN: 1.0830495547E-02 -:KENIG: 1.1400521628E-02 -:FEN: -2.6411639230E+00 -:UEN: -2.6366860994E+00 -:TSEN: -4.4778235924E-03 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - 0.0000000000E+00 0.0000000000E+00 4.3400663469E+00 - 0.0000000000E+00 0.0000000000E+00 8.6801326939E+00 - 0.0000000000E+00 5.8266493047E+00 0.0000000000E+00 - 0.0000000000E+00 5.8266493047E+00 4.3400663469E+00 - 0.0000000000E+00 5.8266493047E+00 8.6801326939E+00 - 0.0000000000E+00 1.1653298609E+01 0.0000000000E+00 - 0.0000000000E+00 1.1653298609E+01 4.3400663469E+00 - 0.0000000000E+00 1.1653298609E+01 8.6801326939E+00 - 4.4408516321E+00 0.0000000000E+00 0.0000000000E+00 - 4.4408516321E+00 0.0000000000E+00 4.3400663469E+00 - 4.4408516321E+00 0.0000000000E+00 8.6801326939E+00 - 4.4408516321E+00 5.8266493047E+00 0.0000000000E+00 - 4.4408516321E+00 5.8266493047E+00 4.3400663469E+00 - 4.4408516321E+00 5.8266493047E+00 8.6801326939E+00 - 4.4408516321E+00 1.1653298609E+01 0.0000000000E+00 - 4.4408516321E+00 1.1653298609E+01 4.3400663469E+00 - 4.4408516321E+00 1.1653298609E+01 8.6801326939E+00 - 8.8817032643E+00 0.0000000000E+00 0.0000000000E+00 - 8.8817032643E+00 0.0000000000E+00 4.3400663469E+00 -:V: - -5.4115960593E-06 6.8757504739E-04 4.3922438152E-04 - 3.8694989004E-05 -1.5727041676E-04 5.1733352092E-04 - 6.4493512096E-04 -4.5410623326E-04 -3.0784978494E-04 - -3.2920353408E-04 -1.3619507306E-04 -4.4905699411E-04 - 2.8658596847E-04 4.0521884520E-04 -3.3919761855E-05 - -1.7257170604E-04 3.6971498788E-04 -5.9862979356E-05 - -7.9421449907E-04 -5.9309718414E-04 2.6589589603E-04 - 4.2828044862E-05 1.3096756605E-04 3.9314269459E-04 - 4.5465738595E-04 -4.7430305976E-04 1.4680556482E-04 - -4.4755494676E-04 -2.7196430316E-05 -6.1824709024E-04 - 1.9833970038E-05 1.9314745507E-05 -3.0782221035E-04 - 9.7647151403E-05 -4.7512767927E-04 4.3477905793E-04 - 5.4955924937E-04 -4.6798769662E-05 3.8047920243E-04 - 7.8609552254E-04 3.4903251115E-04 -5.0995713773E-05 - -6.9672186847E-04 5.7127171699E-04 -2.9842613860E-04 - 6.0936489813E-05 -8.3800668387E-04 -5.9302851573E-05 - -3.2116552146E-04 5.9649571820E-04 -2.8067877708E-05 - -1.4190760424E-04 9.6824119483E-06 -4.3002551677E-04 - 1.9870593859E-04 1.8287976962E-04 2.8359561204E-04 - -3.6274411453E-04 -4.1742848824E-05 -1.3552040525E-04 -:F: - -8.4207455903E-02 -3.0226923256E-08 -4.3603521068E-04 - -8.4294245284E-02 -2.8801643703E-08 3.6530770398E-04 - -5.2741273136E-02 -1.7574105007E-08 5.2788605106E-05 - -5.2861637400E-02 1.4815602755E-04 -1.1995721439E-03 - -5.2870593292E-02 1.3656476530E-04 1.1890989414E-03 - -5.0258812686E-02 -1.5791001579E-03 8.2901675661E-06 - -5.2861671992E-02 -1.4811495140E-04 -1.1995357160E-03 - -5.2870635298E-02 -1.3651901284E-04 1.1890553186E-03 - -5.0258888152E-02 1.5791402195E-03 8.2966518570E-06 - 8.4232894973E-02 -3.2905881027E-08 -4.3519521112E-04 - 8.4295550130E-02 -2.7648999621E-08 3.7215867902E-04 - 5.2752281283E-02 -2.0579517450E-08 5.6371608111E-05 - 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5.3691915375E-02 3.3190104573E-03 2.5575450664E-02 - 7.3010169288E-04 -2.9133617260E-03 6.2652177700E-02 - 5.5438428286E-04 2.4177462364E-03 -6.2269957003E-02 -:LATVEC_SCALE: 1.3322568219E+01 1.7479965394E+01 1.3020276164E+01 -:STRIO: - -2.5055609882E+00 1.5886068149E-01 1.4942546132E-01 - 1.5886068149E-01 -1.4981425309E+00 4.2869315305E-02 - 1.4942546132E-01 4.2869315305E-02 -8.6527647663E-01 -:STRESS: - -7.5417281221E+00 -1.8002784995E-01 5.2646366392E-01 - -1.8002784995E-01 1.4353487893E+00 -2.3277842640E-01 - 5.2646366392E-01 -2.3277842640E-01 -2.2061370896E+01 -:PRESIO: 1.6229933319E+00 -:PRES: 9.3892500761E+00 -:PRESIG: 1.8044086211E+00 -:MIND: -Al - Al: 4.0173220757E+00 -C - C: 1.7834631325E+01 -Al - C: 4.2373037390E+00 diff --git a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout b/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout deleted file mode 100644 index c82317b8..00000000 --- a/tests/Al18C2_NPTNP_onlyc/standard/Al18C2_NPTNP_onlyc.refout +++ /dev/null @@ -1,566 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:40:37 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.020212061 -LATVEC: -1.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000 1.000000000000000 0.000000000000000 -0.000000000000000 0.000000000000000 1.000000000000000 -FD_GRID: 45 59 44 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 2400 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 72 -CHEB_DEGREE: 26 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 1 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 2400 -NPT_SCALE_VECS: 3 -NPT_SCALE_CONSTRAINTS: none -NPT_NP_QMASS: 20000 -NPT_NP_BMASS: 1000 -TARGET_PRESSURE: 0.1 GPa -RESTART_FLAG: 1 -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 1.00E-06 -POISSON_SOLVER: AAR -TOL_POISSON: 1.00E-08 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 1.00E-09 -MIXING_VARIABLE: density -MIXING_PRECOND: kerker -TOL_PRECOND: 8.77E-05 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0 -MIXING_PARAMETER: 1 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -13.322568219000001 0.000000000000000 0.000000000000000 -0.000000000000000 17.479965394000001 0.000000000000000 -0.000000000000000 0.000000000000000 13.020212061000001 -Volume: 3.0321213535E+03 (Bohr^3) -Density: 1.6809673281E-01 (amu/Bohr^3), 1.8836706501E+00 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 24 -NP_DOMAIN_PARAL: 1 2 1 -NP_DOMAIN_PHI_PARAL: 4 4 3 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 48 -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z-direction : 0.295914 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.out -MD output printed to : Al18C2_NPTNP_onlyc/temp_run/Al18C2_NPTNP_onlyc.aimd -Total number of atom types : 2 -Total number of atoms : 20 -Total number of electrons : 62 -Atom type 1 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 1 : 7.40 7.41 7.40 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : C 4 -Pseudopotential : ../psps/06_C_4_1.2_1.2_pbe_n_v1.0.psp8 -Atomic mass : 12.011 -Pseudocharge radii of atom type 2 : 7.70 7.70 7.69 (x, y, z dir) -Number of atoms of type 2 : 2 -Estimated total memory usage : 486.54 MB -Estimated memory per processor : 10.14 MB -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416593298E+00 1.490E-01 0.696 -2 -2.6418331372E+00 1.097E-01 0.208 -3 -2.6432599868E+00 1.873E-01 0.208 -4 -2.6411701109E+00 1.464E-02 0.201 -5 -2.6411623551E+00 8.770E-03 0.199 -6 -2.6411781051E+00 1.843E-02 0.202 -7 -2.6411630925E+00 2.036E-03 0.196 -8 -2.6411636184E+00 9.300E-04 0.195 -9 -2.6411638967E+00 3.375E-04 0.192 -10 -2.6411639244E+00 1.057E-04 0.192 -11 -2.6411639239E+00 2.406E-05 0.186 -12 -2.6411639268E+00 8.151E-06 0.184 -13 -2.6411639221E+00 5.822E-06 0.182 -14 -2.6411639239E+00 2.177E-06 0.179 -15 -2.6411639242E+00 1.298E-06 0.174 -16 -2.6411639238E+00 1.166E-06 0.173 -17 -2.6411639230E+00 1.890E-07 0.173 -Total number of SCF: 17 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6411639230E+00 (Ha/atom) -Total free energy : -5.2823278459E+01 (Ha) -Band structure energy : -4.6254100070E+00 (Ha) -Exchange correlation energy : -2.3093917821E+01 (Ha) -Self and correction energy : -7.6944144920E+01 (Ha) --Entropy*kb*T : -8.9556471848E-02 (Ha) -Fermi level : 8.3250269324E-02 (Ha) -RMS force : 5.7129795564E-02 (Ha/Bohr) -Maximum force : 8.4296371652E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.0501509997E+01 (GPa) -Maximum stress : 2.2117981642E+01 (GPa) -Time for stress calculation : 0.077 (sec) -MD step time : 4.001 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202134341207 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295914 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6415612454E+00 3.496E-02 0.217 -2 -2.6414285370E+00 5.374E-02 0.206 -3 -2.6413354151E+00 3.724E-02 0.202 -4 -2.6412658881E+00 1.148E-02 0.203 -5 -2.6412628265E+00 8.843E-03 0.200 -6 -2.6412586180E+00 1.050E-03 0.197 -7 -2.6412587473E+00 4.022E-04 0.196 -8 -2.6412588298E+00 1.705E-04 0.192 -9 -2.6412588480E+00 4.622E-05 0.191 -10 -2.6412588486E+00 1.494E-05 0.185 -11 -2.6412588498E+00 6.064E-06 0.183 -12 -2.6412588495E+00 6.228E-06 0.178 -13 -2.6412588540E+00 2.030E-06 0.177 -14 -2.6412588554E+00 2.195E-06 0.175 -15 -2.6412588528E+00 2.855E-07 0.175 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6412588528E+00 (Ha/atom) -Total free energy : -5.2825177055E+01 (Ha) -Band structure energy : -4.6250723181E+00 (Ha) -Exchange correlation energy : -2.3092651087E+01 (Ha) -Self and correction energy : -7.6944165008E+01 (Ha) --Entropy*kb*T : -8.9604604644E-02 (Ha) -Fermi level : 8.3242170610E-02 (Ha) -RMS force : 5.7133807591E-02 (Ha/Bohr) -Maximum force : 8.5865646772E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.0469080476E+01 (GPa) -Maximum stress : 2.2108768015E+01 (GPa) -Time for stress calculation : 0.077 (sec) -MD step time : 3.086 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202161803995 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295914 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6417671320E+00 3.553E-02 0.214 -2 -2.6415292189E+00 3.961E-02 0.206 -3 -2.6415594912E+00 4.875E-02 0.204 -4 -2.6414403188E+00 4.640E-03 0.203 -5 -2.6414422242E+00 7.683E-03 0.199 -6 -2.6414389211E+00 1.176E-03 0.199 -7 -2.6414390600E+00 4.278E-04 0.199 -8 -2.6414391511E+00 1.679E-04 0.193 -9 -2.6414391706E+00 4.245E-05 0.193 -10 -2.6414391715E+00 1.417E-05 0.186 -11 -2.6414391729E+00 6.384E-06 0.183 -12 -2.6414391727E+00 6.358E-06 0.180 -13 -2.6414391758E+00 3.854E-06 0.177 -14 -2.6414391761E+00 2.254E-06 0.175 -15 -2.6414391730E+00 5.080E-07 0.177 -Total number of SCF: 15 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6414391730E+00 (Ha/atom) -Total free energy : -5.2828783459E+01 (Ha) -Band structure energy : -4.6224988491E+00 (Ha) -Exchange correlation energy : -2.3090753735E+01 (Ha) -Self and correction energy : -7.6944211500E+01 (Ha) --Entropy*kb*T : -8.9604591012E-02 (Ha) -Fermi level : 8.3266403101E-02 (Ha) -RMS force : 5.7143450873E-02 (Ha/Bohr) -Maximum force : 8.7004888541E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : 1.0414095289E+01 (GPa) -Maximum stress : 2.2114533463E+01 (GPa) -Time for stress calculation : 0.078 (sec) -MD step time : 3.090 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202203038899 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295914 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6416705852E+00 2.870E-03 0.198 -2 -2.6417055025E+00 9.386E-04 0.192 -3 -2.6417060056E+00 2.865E-03 0.196 -4 -2.6417055732E+00 2.967E-04 0.189 -5 -2.6417055748E+00 3.203E-04 0.189 -6 -2.6417055729E+00 3.069E-05 0.187 -7 -2.6417055702E+00 1.180E-05 0.184 -8 -2.6417055725E+00 5.606E-06 0.185 -9 -2.6417055707E+00 2.166E-06 0.181 -10 -2.6417055722E+00 6.304E-07 0.177 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6417055722E+00 (Ha/atom) -Total free energy : -5.2834111444E+01 (Ha) -Band structure energy : -4.6177954875E+00 (Ha) -Exchange correlation energy : -2.3088288764E+01 (Ha) -Self and correction energy : -7.6944281800E+01 (Ha) --Entropy*kb*T : -8.9546790194E-02 (Ha) -Fermi level : 8.3321081199E-02 (Ha) -RMS force : 5.7157729919E-02 (Ha/Bohr) -Maximum force : 8.7601139033E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 1.0336705250E+01 (GPa) -Maximum stress : 2.2133610691E+01 (GPa) -Time for stress calculation : 0.077 (sec) -MD step time : 2.072 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202258172506 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295914 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6420306026E+00 2.818E-03 0.198 -2 -2.6420643648E+00 7.521E-04 0.193 -3 -2.6420647274E+00 2.209E-03 0.194 -4 -2.6420644542E+00 2.470E-04 0.191 -5 -2.6420644590E+00 3.412E-04 0.189 -6 -2.6420644562E+00 3.445E-05 0.187 -7 -2.6420644526E+00 1.115E-05 0.192 -8 -2.6420644535E+00 4.996E-06 0.186 -9 -2.6420644532E+00 2.102E-06 0.180 -10 -2.6420644556E+00 5.699E-07 0.177 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6420644556E+00 (Ha/atom) -Total free energy : -5.2841289113E+01 (Ha) -Band structure energy : -4.6112518823E+00 (Ha) -Exchange correlation energy : -2.3085340094E+01 (Ha) -Self and correction energy : -7.6944369369E+01 (Ha) --Entropy*kb*T : -8.9415583087E-02 (Ha) -Fermi level : 8.3399930889E-02 (Ha) -RMS force : 5.7174102555E-02 (Ha/Bohr) -Maximum force : 8.7638806239E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : 1.0235872685E+01 (GPa) -Maximum stress : 2.2160050022E+01 (GPa) -Time for stress calculation : 0.076 (sec) -MD step time : 2.078 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202327479634 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295914 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6424882717E+00 2.838E-03 0.198 -2 -2.6425231758E+00 5.941E-04 0.195 -3 -2.6425234375E+00 1.783E-03 0.193 -4 -2.6425232812E+00 2.078E-04 0.189 -5 -2.6425232806E+00 8.524E-05 0.189 -6 -2.6425232799E+00 1.350E-04 0.186 -7 -2.6425232802E+00 1.776E-05 0.188 -8 -2.6425232801E+00 5.729E-06 0.184 -9 -2.6425232788E+00 1.682E-06 0.179 -10 -2.6425232826E+00 6.651E-07 0.177 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6425232826E+00 (Ha/atom) -Total free energy : -5.2850465652E+01 (Ha) -Band structure energy : -4.6032180993E+00 (Ha) -Exchange correlation energy : -2.3082029569E+01 (Ha) -Self and correction energy : -7.6944459710E+01 (Ha) --Entropy*kb*T : -8.9194886930E-02 (Ha) -Fermi level : 8.3497858679E-02 (Ha) -RMS force : 5.7189445508E-02 (Ha/Bohr) -Maximum force : 8.7126154189E-02 (Ha/Bohr) -Time for force calculation : 0.044 (sec) -Pressure : 1.0111117324E+01 (GPa) -Maximum stress : 2.2185634781E+01 (GPa) -Time for stress calculation : 0.076 (sec) -MD step time : 2.075 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202411459538 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295915 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6430436947E+00 2.890E-03 0.201 -2 -2.6430796895E+00 1.393E-03 0.193 -3 -2.6430803671E+00 3.487E-03 0.193 -4 -2.6430797302E+00 3.801E-04 0.189 -5 -2.6430797293E+00 3.107E-04 0.191 -6 -2.6430797198E+00 5.281E-05 0.187 -7 -2.6430797200E+00 1.428E-05 0.186 -8 -2.6430797204E+00 6.694E-06 0.184 -9 -2.6430797206E+00 2.542E-06 0.181 -10 -2.6430797218E+00 6.207E-07 0.176 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6430797218E+00 (Ha/atom) -Total free energy : -5.2861594437E+01 (Ha) -Band structure energy : -4.5939845002E+00 (Ha) -Exchange correlation energy : -2.3078478919E+01 (Ha) -Self and correction energy : -7.6944534698E+01 (Ha) --Entropy*kb*T : -8.8871123542E-02 (Ha) -Fermi level : 8.3612141436E-02 (Ha) -RMS force : 5.7196393412E-02 (Ha/Bohr) -Maximum force : 8.6090119136E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : 9.9629699891E+00 (GPa) -Maximum stress : 2.2201341571E+01 (GPa) -Time for stress calculation : 0.076 (sec) -MD step time : 2.072 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202510922568 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295915 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6436914056E+00 2.850E-03 0.198 -2 -2.6437281899E+00 9.570E-04 0.193 -3 -2.6437286822E+00 2.768E-03 0.194 -4 -2.6437282832E+00 2.128E-04 0.189 -5 -2.6437282854E+00 2.574E-04 0.190 -6 -2.6437282858E+00 5.766E-05 0.190 -7 -2.6437282834E+00 1.498E-05 0.189 -8 -2.6437282824E+00 6.018E-06 0.184 -9 -2.6437282836E+00 1.357E-06 0.180 -10 -2.6437282832E+00 6.258E-07 0.174 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6437282832E+00 (Ha/atom) -Total free energy : -5.2874565663E+01 (Ha) -Band structure energy : -4.5838920606E+00 (Ha) -Exchange correlation energy : -2.3074814654E+01 (Ha) -Self and correction energy : -7.6944579776E+01 (Ha) --Entropy*kb*T : -8.8433703576E-02 (Ha) -Fermi level : 8.3741340135E-02 (Ha) -RMS force : 5.7184492977E-02 (Ha/Bohr) -Maximum force : 8.4571587782E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 9.7927043942E+00 (GPa) -Maximum stress : 2.2195898205E+01 (GPa) -Time for stress calculation : 0.076 (sec) -MD step time : 2.074 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202627080844 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295915 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6444376960E+00 2.856E-03 0.198 -2 -2.6444738354E+00 6.952E-04 0.190 -3 -2.6444741022E+00 1.592E-03 0.193 -4 -2.6444739629E+00 2.603E-04 0.191 -5 -2.6444739578E+00 1.792E-04 0.204 -6 -2.6444739578E+00 1.315E-04 0.190 -7 -2.6444739566E+00 1.491E-05 0.188 -8 -2.6444739563E+00 6.189E-06 0.184 -9 -2.6444739566E+00 1.678E-06 0.178 -10 -2.6444739597E+00 5.098E-07 0.177 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6444739597E+00 (Ha/atom) -Total free energy : -5.2889479194E+01 (Ha) -Band structure energy : -4.5733440317E+00 (Ha) -Exchange correlation energy : -2.3071238325E+01 (Ha) -Self and correction energy : -7.6944597031E+01 (Ha) --Entropy*kb*T : -8.7879338736E-02 (Ha) -Fermi level : 8.3882419415E-02 (Ha) -RMS force : 5.7147378151E-02 (Ha/Bohr) -Maximum force : 8.7283815615E-02 (Ha/Bohr) -Time for force calculation : 0.042 (sec) -Pressure : 9.6010088116E+00 (GPa) -Maximum stress : 2.2154262961E+01 (GPa) -Time for stress calculation : 0.075 (sec) -MD step time : 2.082 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 13.322568219 17.479965394 13.0202761638145 -CHEB_DEGREE: 26 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.296057 (Bohr) -Mesh spacing in y-direction : 0.296271 (Bohr) -Mesh spacing in z direction : 0.295915 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -2.6452910309E+00 2.901E-03 0.200 -2 -2.6453278395E+00 1.826E-03 0.195 -3 -2.6453285382E+00 3.658E-03 0.195 -4 -2.6453278184E+00 3.040E-04 0.192 -5 -2.6453278212E+00 3.691E-04 0.190 -6 -2.6453278169E+00 4.303E-05 0.189 -7 -2.6453278155E+00 1.498E-05 0.187 -8 -2.6453278147E+00 6.042E-06 0.182 -9 -2.6453278167E+00 1.672E-06 0.179 -10 -2.6453278157E+00 6.665E-07 0.176 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -2.6453278157E+00 (Ha/atom) -Total free energy : -5.2906556313E+01 (Ha) -Band structure energy : -4.5629010816E+00 (Ha) -Exchange correlation energy : -2.3067993852E+01 (Ha) -Self and correction energy : -7.6944612855E+01 (Ha) --Entropy*kb*T : -8.7207491118E-02 (Ha) -Fermi level : 8.4030402419E-02 (Ha) -RMS force : 5.7081439142E-02 (Ha/Bohr) -Maximum force : 9.0964378291E-02 (Ha/Bohr) -Time for force calculation : 0.043 (sec) -Pressure : 9.3892500761E+00 (GPa) -Maximum stress : 2.2061370896E+01 (GPa) -Time for stress calculation : 0.075 (sec) -MD step time : 2.076 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 24.760 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt deleted file mode 100644 index 2707f234..00000000 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.inpt +++ /dev/null @@ -1,38 +0,0 @@ -# nprocs: 24 - -# Test: Si18Al18 -LATVEC: -0.5 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.5 -LATVEC_SCALE: 30.96 30.96 20.64 # 3 3 2 Si8(2) cell -MESH_SPACING: 0.30 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -EXCHANGE_CORRELATION: GGA_PBE -ELEC_TEMP_TYPE: fermi-dirac -ELEC_TEMP: 1000 -TOL_SCF: 5e-7 -CALC_STRESS: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MIXING_VARIABLE: potential -MIXING_PRECOND: kerker -# NSTATES: 135 - -# MD -MD_FLAG: 1 # 1 = MD, 0 = no MD (default) -ION_TEMP: 1000 # kelvin -# ION_TEMP_END: 1120 -MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) -#QMASS: 1600 # mass for NH thermostat -MD_TIMESTEP: 0.4 # fs 0.6 -MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first -#TWTIME: 1400 -RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new -# ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 12 GPa -NPT_NP_QMASS: 500.0 -NPT_NP_BMASS: 0.05 -NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.ion b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.ion deleted file mode 100644 index dc7c22bc..00000000 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.ion +++ /dev/null @@ -1,63 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Si # atom type followed with valence charge -N_TYPE_ATOM: 18 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -ATOMIC_MASS: 28.0855 -COORD_FRAC: # coordinates follows -0.003 0.004 0.006 -0.3363 0.004 0.006 -0.6697 0.004 0.006 -0.003 0.337 0.006 -0.3363 0.337 0.006 -0.6697 0.337 0.006 -0.003 0.671 0.006 -0.3363 0.671 0.006 -0.6697 0.671 0.006 -0.003 0.004 0.501 -0.3363 0.004 0.501 -0.6697 0.004 0.501 -0.003 0.337 0.501 -0.3363 0.337 0.501 -0.6697 0.337 0.501 -0.003 0.671 0.501 -0.3363 0.671 0.501 -0.6697 0.671 0.501 - -ATOM_TYPE: Al # atom type followed with valence charge -N_TYPE_ATOM: 18 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -ATOMIC_MASS: 26.9815385 -COORD_FRAC: # coordinates follows -0.083333333 0.083333333 0.125 -0.416633333 0.083333333 0.125 -0.750033333 0.083333333 0.125 -0.083333333 0.416333333 0.125 -0.416633333 0.416333333 0.125 -0.750033333 0.416333333 0.125 -0.083333333 0.750333333 0.125 -0.416633333 0.750333333 0.125 -0.750033333 0.750333333 0.125 -0.083333333 0.083333333 0.62 -0.416633333 0.083333333 0.62 -0.750033333 0.083333333 0.62 -0.083333333 0.416333333 0.62 -0.416633333 0.416333333 0.62 -0.750033333 0.416333333 0.62 -0.083333333 0.750333333 0.62 -0.416633333 0.750333333 0.62 -0.750033333 0.750333333 0.62 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd deleted file mode 100644 index b2bb5386..00000000 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refaimd +++ /dev/null @@ -1,1419 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 19.46 -:TWIST: 0 -:TEL: 1000 -:TIO: 1000 -:TEN: -3.2422551573E+00 -:KEN: 4.6182668634E-03 -:KENIG: 4.7502173452E-03 -:FEN: -3.2468734241E+00 -:UEN: -3.2459708634E+00 -:TSEN: -9.0256070747E-04 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 - 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 - 1.0428876000E+01 1.0428876000E+01 1.2384000000E-01 - 1.0836000000E-01 5.2632000000E+00 5.2786800000E+00 - 5.2678440000E+00 1.0422684000E+01 5.2786800000E+00 - 1.0428876000E+01 1.5583716000E+01 5.2786800000E+00 - 1.0836000000E-01 1.0433520000E+01 1.0449000000E+01 - 5.2678440000E+00 1.5593004000E+01 1.0449000000E+01 - 1.0428876000E+01 2.0754036000E+01 1.0449000000E+01 - 5.2167600000E+00 1.0836000000E-01 5.2322400000E+00 - 1.0376244000E+01 5.2678440000E+00 5.2322400000E+00 - 1.5537276000E+01 1.0428876000E+01 5.2322400000E+00 - 5.2167600000E+00 5.2632000000E+00 1.0387080000E+01 - 1.0376244000E+01 1.0422684000E+01 1.0387080000E+01 - 1.5537276000E+01 1.5583716000E+01 1.0387080000E+01 - 5.2167600000E+00 1.0433520000E+01 1.5557400000E+01 - 1.0376244000E+01 1.5593004000E+01 1.5557400000E+01 - 1.5537276000E+01 2.0754036000E+01 1.5557400000E+01 - 2.5799999948E+00 2.5799999897E+00 2.5799999948E+00 - 7.7394839948E+00 7.7394839897E+00 2.5799999948E+00 - 1.2900515995E+01 1.2900515990E+01 2.5799999948E+00 - 2.5799999948E+00 7.7348399897E+00 7.7348399948E+00 - 7.7394839948E+00 1.2894323990E+01 7.7348399948E+00 - 1.2900515995E+01 1.8055355990E+01 7.7348399948E+00 - 2.5799999948E+00 1.2905159990E+01 1.2905159995E+01 - 7.7394839948E+00 1.8064643990E+01 1.2905159995E+01 - 1.2900515995E+01 2.3225675990E+01 1.2905159995E+01 - 7.6883999948E+00 2.5799999897E+00 7.6883999948E+00 - 1.2847883995E+01 7.7394839897E+00 7.6883999948E+00 - 1.8008915995E+01 1.2900515990E+01 7.6883999948E+00 - 7.6883999948E+00 7.7348399897E+00 1.2843239995E+01 - 1.2847883995E+01 1.2894323990E+01 1.2843239995E+01 - 1.8008915995E+01 1.8055355990E+01 1.2843239995E+01 - 7.6883999948E+00 1.2905159990E+01 1.8013559995E+01 - 1.2847883995E+01 1.8064643990E+01 1.8013559995E+01 - 1.8008915995E+01 2.3225675990E+01 1.8013559995E+01 -:V: - -6.0245009366E-07 5.0610838342E-04 3.0608266695E-04 - 2.9938984517E-05 -7.8901597789E-05 3.6016903910E-04 - 4.4972762428E-04 -2.8444441337E-04 -2.1122595649E-04 - -2.2481092799E-04 -6.4308057382E-05 -3.0900434353E-04 - 2.0159013658E-04 3.1059192089E-04 -2.1544169161E-05 - -1.1635182314E-04 2.8600741191E-04 -3.9508449999E-05 - -5.4680597612E-04 -3.8068816092E-04 1.8606202609E-04 - 3.2800903095E-05 1.2068768104E-04 2.7417358068E-04 - 3.1797054100E-04 -2.9842962794E-04 1.0359838584E-04 - -3.0676290696E-04 1.1167632141E-05 -4.2615937266E-04 - 1.6878744722E-05 4.3374116342E-05 -2.1120686257E-04 - 7.0760181861E-05 -2.9900063254E-04 3.0300451979E-04 - 3.8368497007E-04 -2.4059320899E-06 2.6540479441E-04 - 5.4747359958E-04 2.7168591071E-04 -3.3368346166E-05 - -4.7929758031E-04 4.2557459113E-04 -2.0470058895E-04 - 4.5340025918E-05 -5.5027479884E-04 -3.9120591677E-05 - -2.1924503718E-04 4.4304085342E-04 -1.7492054567E-05 - -9.5118584190E-05 3.6704244143E-05 -2.9582607050E-04 - 1.2197128562E-04 1.1395578019E-04 1.4006655013E-04 - -1.4267212210E-04 8.0783386218E-06 -5.7486714718E-05 - 1.9411669186E-04 -3.0664672216E-04 -5.0071124004E-04 - -1.3008652719E-04 -9.5604641977E-05 -2.0021704404E-04 - -5.9220663824E-05 -1.4618834423E-04 1.6024106415E-04 - -2.6504261105E-04 5.0003042978E-05 -1.0868544585E-04 - 1.6420255400E-04 2.2604163647E-04 1.4620774400E-04 - -5.1205374341E-04 -6.5216683506E-05 1.7672092139E-05 - 1.9123267548E-04 -2.2013241880E-04 -3.3512644184E-04 - 1.8242179630E-05 -2.2469638365E-04 3.1701805888E-04 - 2.7575448470E-04 -1.3396672528E-04 6.7237077754E-05 - -1.9035475988E-04 1.5510168323E-04 1.9749233591E-04 - -7.0764929449E-05 -2.2635554084E-05 9.6448428348E-05 - -8.9992731496E-05 -3.9118784261E-04 -5.1654558178E-04 - 1.3741131460E-04 2.9394207988E-04 3.6994077957E-04 - 2.2240738324E-04 -7.3145707163E-06 1.0717984225E-04 - 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 - -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 -:F: - -1.1952002850E-02 -8.2688740595E-03 -1.2342690969E-02 - -1.1927253270E-02 -8.2570019131E-03 -1.2361453895E-02 - -1.2076194023E-02 -8.3945386340E-03 -1.2283136589E-02 - -1.2087123626E-02 -8.2094224794E-03 -1.2302192279E-02 - -1.2085760128E-02 -8.2289348645E-03 -1.2338848426E-02 - -1.2193730245E-02 -8.3002113393E-03 -1.2224964727E-02 - -1.1236548481E-02 -9.1342911391E-03 -1.3294992280E-02 - -1.1190673764E-02 -9.0809986433E-03 -1.3288317878E-02 - -1.1313489166E-02 -9.1954994684E-03 -1.3185771322E-02 - -5.2361265723E-03 -1.3372477469E-02 -5.5778559821E-03 - -5.2485931254E-03 -1.3382993885E-02 -5.6230110654E-03 - -5.3525319933E-03 -1.3485490829E-02 -5.5142638335E-03 - -5.4009889946E-03 -1.3337400582E-02 -5.5668278032E-03 - -5.3808621945E-03 -1.3317750348E-02 -5.5760147586E-03 - -5.4842864345E-03 -1.3403929687E-02 -5.4563460920E-03 - -4.5148351652E-03 -1.4216684703E-02 -6.5172549158E-03 - -4.4844639939E-03 -1.4180780989E-02 -6.5302476549E-03 - -4.6285018152E-03 -1.4321034009E-02 -6.4506424214E-03 - 5.6896783089E-03 1.3191806961E-02 6.0330212181E-03 - 5.8055620668E-03 1.3309824786E-02 5.9460755949E-03 - 5.7438770331E-03 1.3247844571E-02 6.0466560191E-03 - 4.9686461086E-03 1.4021831150E-02 6.9276324777E-03 - 5.1005031006E-03 1.4148532609E-02 6.8566469225E-03 - 4.9883202793E-03 1.4034163271E-02 6.9185808959E-03 - 5.7547818357E-03 1.3243034510E-02 6.0937276171E-03 - 5.8409249757E-03 1.3311261575E-02 5.9687252026E-03 - 5.7562998353E-03 1.3236809943E-02 6.0560867656E-03 - 1.1521395868E-02 8.3682180112E-03 1.1893703984E-02 - 1.1660258869E-02 8.5078526539E-03 1.1828197745E-02 - 1.1554238949E-02 8.4049634195E-03 1.1893754675E-02 - 1.0829534460E-02 9.2210353823E-03 1.2808294499E-02 - 1.0917498106E-02 9.3098275138E-03 1.2692969480E-02 - 1.0820600711E-02 9.2131297432E-03 1.2764496181E-02 - 1.1567576312E-02 8.3922600758E-03 1.1933423651E-02 - 1.1665445149E-02 8.4924088539E-03 1.1832436327E-02 - 1.1608823876E-02 8.4335100103E-03 1.1940403637E-02 -:LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 -:STRIO: - 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1.7992765541E+01 1.2932576608E+01 7.7251317859E+00 - 7.6850494274E+00 7.7383158950E+00 1.2867296197E+01 - 1.2844562084E+01 1.2845641249E+01 1.2776891444E+01 - 1.8041257879E+01 1.8110590752E+01 1.2907788084E+01 - 7.7282601819E+00 1.2912637210E+01 1.8041542401E+01 - 1.2880157996E+01 1.8112297305E+01 1.8032520110E+01 - 1.8002068871E+01 2.3240584050E+01 1.8035880533E+01 -:V: - -3.6894497617E-05 4.8963827113E-04 2.7226067759E-04 - -5.4641766438E-06 -1.0641252245E-04 3.2842642663E-04 - 4.1685559254E-04 -3.1946768872E-04 -2.5430271852E-04 - -2.6227189812E-04 -8.8818610939E-05 -3.4613921553E-04 - 1.6371137594E-04 2.8947135266E-04 -5.9975193375E-05 - -1.5360020641E-04 2.5657090579E-04 -8.2854364411E-05 - -5.7177247240E-04 -4.0428256114E-04 1.5467839915E-04 - -4.7692799535E-06 9.0254221935E-05 2.2897535644E-04 - 2.7982564236E-04 -3.3419413413E-04 6.6868162837E-05 - -3.1829782601E-04 -2.4280121754E-05 -4.4034361578E-04 - -2.5038344855E-08 6.3408078254E-06 -2.2642502367E-04 - 5.6006338488E-05 -3.3996308338E-04 2.9086300076E-04 - 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-4.5177901642E-05 -3.5512535343E-04 -4.6744777670E-04 - 1.6675923389E-04 3.1843417855E-04 4.0227468644E-04 - 2.5550538802E-04 1.3303558036E-05 1.3725047415E-04 - 1.9051442980E-04 2.6864715605E-04 7.9855200846E-05 - -9.6034085060E-05 2.6097526241E-05 1.0466823666E-04 -:F: - -1.2500337533E-02 -1.1042167276E-02 -1.5322384989E-02 - -1.2239672408E-02 -9.0370109698E-03 -1.4826762715E-02 - -1.7603377985E-02 -1.1043891335E-02 -1.3470142005E-02 - -9.2216552750E-03 -7.2246830511E-03 -7.2088741981E-03 - -1.6991143087E-02 -1.1081183003E-02 -1.3289485124E-02 - -1.0937744500E-02 -1.6788912594E-02 -1.6571908100E-02 - 4.7533112017E-03 2.6896721315E-04 -1.1105198474E-02 - -1.5063066014E-02 -1.3878740728E-02 -2.2449174822E-02 - -2.0254006398E-02 -1.0268178289E-02 -1.2923441423E-02 - 3.2503730450E-03 -1.0691575875E-02 3.7809443046E-03 - -6.4809936222E-03 -1.2031713013E-02 -8.1412942014E-04 - -5.5664652217E-03 -8.8667068578E-03 -7.5988842310E-03 - -1.3250817969E-02 -1.3952279130E-02 -1.2868065351E-02 - -2.0766083058E-02 -2.6312163136E-02 -1.4443169618E-02 - 3.1547536595E-03 -8.3396416863E-03 2.7134018256E-03 - -2.2202042791E-03 -5.8884103765E-03 -1.6783457876E-03 - 9.3861202663E-04 -1.4584713224E-02 -7.7207798440E-03 - -2.6054522695E-03 -1.1669993961E-02 6.5066066392E-04 - 4.7493555916E-03 1.5289526149E-02 5.1063852776E-03 - 8.6382507916E-03 1.8252263130E-02 7.2079699545E-03 - 7.1042244518E-03 1.6744049651E-02 1.4561259543E-02 - 8.9193396308E-03 1.3634181253E-02 8.5873705876E-03 - 7.0320282498E-03 1.6175145839E-02 1.0301393778E-02 - 7.2377758037E-03 1.5658783622E-02 4.9528535625E-03 - -2.0524997141E-03 5.7572940572E-03 2.8293695201E-03 - 1.2723943555E-02 2.0680862483E-02 8.2597427108E-03 - 4.3914432391E-04 1.0965206563E-02 1.0862353806E-02 - 7.1233274788E-03 5.9543150078E-03 2.6416183645E-03 - 6.8377236637E-03 4.5406957759E-03 1.1265708416E-02 - 1.2328715461E-02 7.6048851158E-03 1.2913698620E-02 - 1.7378144286E-02 1.5676956570E-02 8.0240061400E-03 - 2.1233979016E-02 2.1539079192E-02 2.8873664453E-02 - 5.6817775798E-03 1.6605580485E-03 1.3535964246E-03 - 6.0459003074E-03 4.8218259583E-03 5.3160611139E-03 - 1.1803661053E-02 4.1500627841E-03 9.9950971447E-03 - 1.0379178157E-02 3.3273060913E-03 1.2093589891E-02 -:LATVEC_SCALE: 3.0976161246E+01 3.0976161246E+01 2.0650774164E+01 -:STRIO: - -6.8156816004E-01 6.2224845880E-02 -9.1871762375E-02 - 6.2224845880E-02 -6.8075551212E-01 -1.2771406639E-01 - -9.1871762375E-02 -1.2771406639E-01 -6.2231648767E-01 -:STRESS: - -1.5561112203E+01 -5.0094785695E+00 -3.9956727209E+00 - -5.0094785695E+00 -8.6425997166E+00 -4.6218628788E+00 - -3.9956727209E+00 -4.6218628788E+00 -1.5323403707E+01 -:PRESIO: 6.6154671994E-01 -:PRES: 1.3175705209E+01 -:PRESIG: 6.7439999872E-01 -:MIND: -Si - Si: 7.1139027043E+00 -Al - Al: 7.1566688457E+00 -Si - Al: 4.1311981371E+00 diff --git a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout deleted file mode 100644 index f9ef5d0c..00000000 --- a/tests/Al18Si18_NPTNP/high_accuracy/Al18Si18_NPTNP.refout +++ /dev/null @@ -1,573 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Mon Jun 24 20:00:43 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 30.96 30.96 20.64 -LATVEC: -0.500000000000000 0.500000000000000 0.000000000000000 -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -FD_GRID: 73 73 49 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 1000 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 80 -CHEB_DEGREE: 31 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 0.4 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 1000 -NPT_SCALE_VECS: 1 2 3 -NPT_SCALE_CONSTRAINTS: 123 -NPT_NP_QMASS: 500 -NPT_NP_BMASS: 0.05 -TARGET_PRESSURE: 12 GPa -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 5.00E-07 -POISSON_SOLVER: AAR -TOL_POISSON: 5.00E-09 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 5.00E-10 -MIXING_VARIABLE: potential -MIXING_PRECOND: kerker -TOL_PRECOND: 8.95E-05 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0.1 -MIXING_PARAMETER: 0.3 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -15.480000000000000 15.480000000000000 0.000000000000000 -0.000000000000000 15.480000000000000 15.480000000000000 -10.320000000000000 0.000000000000000 10.320000000000000 -Volume: 4.9459714560E+03 (Bohr^3) -Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 16 -NP_DOMAIN_PARAL: 2 3 1 -NP_DOMAIN_PHI_PARAL: 6 4 4 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 96 -Mesh spacing in x-direction : 0.299891 (Bohr) -Mesh spacing in y-direction : 0.299891 (Bohr) -Mesh spacing in z-direction : 0.297851 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP.out -MD output printed to : Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP.aimd -Total number of atom types : 2 -Total number of atoms : 36 -Total number of electrons : 126 -Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 9.00 9.00 8.94 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 2 : 8.70 8.70 8.94 (x, y, z dir) -Number of atoms of type 2 : 18 -Estimated total memory usage : 1.17 GB -Estimated memory per processor : 12.52 MB -WARNING: Atoms are too close to boundary for b calculation. -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2218586983E+00 7.146E-02 2.203 -2 -3.2411300735E+00 3.430E-02 0.670 -3 -3.2448644362E+00 3.946E-02 0.649 -4 -3.2459869009E+00 3.031E-02 0.698 -5 -3.2465961931E+00 1.294E-02 0.723 -6 -3.2467122531E+00 2.068E-02 0.667 -7 -3.2468458114E+00 7.018E-03 0.689 -8 -3.2468526665E+00 7.323E-03 0.638 -9 -3.2468713044E+00 1.320E-03 0.635 -10 -3.2468728085E+00 6.838E-04 0.740 -11 -3.2468729941E+00 1.011E-03 0.622 -12 -3.2468733809E+00 1.405E-04 0.624 -13 -3.2468734125E+00 6.576E-05 0.641 -14 -3.2468734211E+00 3.822E-05 0.741 -15 -3.2468734238E+00 2.150E-05 0.474 -16 -3.2468734246E+00 8.566E-06 0.575 -17 -3.2468734249E+00 3.560E-06 0.605 -18 -3.2468734251E+00 2.057E-06 0.582 -19 -3.2468734252E+00 7.085E-07 0.488 -20 -3.2468734241E+00 4.722E-07 0.560 -Total number of SCF: 20 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468734241E+00 (Ha/atom) -Total free energy : -1.1688744327E+02 (Ha) -Band structure energy : -4.0126458888E+00 (Ha) -Exchange correlation energy : -4.7115258674E+01 (Ha) -Self and correction energy : -1.8563761237E+02 (Ha) --Entropy*kb*T : -3.2492185469E-02 (Ha) -Fermi level : 1.2923881918E-01 (Ha) -RMS force : 1.7434732139E-02 (Ha/Bohr) -Maximum force : 1.9658385389E-02 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : 1.3263939851E+01 (GPa) -Maximum stress : 1.5695363190E+01 (GPa) -Time for stress calculation : 0.167 (sec) -MD step time : 19.464 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9603676873934 30.9603676873934 20.640245124929 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299894 (Bohr) -Mesh spacing in y-direction : 0.299894 (Bohr) -Mesh spacing in z direction : 0.297854 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465435114E+00 3.302E-02 0.668 -2 -3.2468325683E+00 9.750E-03 0.647 -3 -3.2468586161E+00 4.837E-03 0.530 -4 -3.2468676110E+00 1.225E-03 0.657 -5 -3.2468683673E+00 3.786E-04 0.512 -6 -3.2468684607E+00 2.312E-04 0.680 -7 -3.2468684820E+00 9.284E-05 0.597 -8 -3.2468684871E+00 3.850E-05 0.622 -9 -3.2468684877E+00 1.557E-05 0.599 -10 -3.2468684878E+00 8.205E-06 0.473 -11 -3.2468684878E+00 3.202E-06 0.573 -12 -3.2468684879E+00 1.358E-06 0.587 -13 -3.2468684878E+00 8.717E-07 0.582 -14 -3.2468684878E+00 3.338E-07 0.558 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468684878E+00 (Ha/atom) -Total free energy : -1.1688726556E+02 (Ha) -Band structure energy : -4.0134593500E+00 (Ha) -Exchange correlation energy : -4.7115097047E+01 (Ha) -Self and correction energy : -1.8563761176E+02 (Ha) --Entropy*kb*T : -3.2464536729E-02 (Ha) -Fermi level : 1.2923111743E-01 (Ha) -RMS force : 1.7495111495E-02 (Ha/Bohr) -Maximum force : 2.1522465800E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3263381546E+01 (GPa) -Maximum stress : 1.5696517346E+01 (GPa) -Time for stress calculation : 0.161 (sec) -MD step time : 12.330 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9611027296076 30.9611027296076 20.6407351530717 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299901 (Bohr) -Mesh spacing in y-direction : 0.299901 (Bohr) -Mesh spacing in z direction : 0.297861 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465370698E+00 3.300E-02 0.666 -2 -3.2468257104E+00 9.783E-03 0.650 -3 -3.2468519105E+00 4.819E-03 0.660 -4 -3.2468608367E+00 1.230E-03 0.668 -5 -3.2468615960E+00 3.791E-04 0.655 -6 -3.2468616894E+00 2.305E-04 0.609 -7 -3.2468617107E+00 9.183E-05 0.490 -8 -3.2468617157E+00 3.837E-05 0.652 -9 -3.2468617163E+00 1.545E-05 0.628 -10 -3.2468617164E+00 8.138E-06 0.593 -11 -3.2468617164E+00 3.244E-06 0.594 -12 -3.2468617165E+00 1.371E-06 0.588 -13 -3.2468617164E+00 8.708E-07 0.573 -14 -3.2468617164E+00 3.409E-07 0.586 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468617164E+00 (Ha/atom) -Total free energy : -1.1688702179E+02 (Ha) -Band structure energy : -4.0151140171E+00 (Ha) -Exchange correlation energy : -4.7114660874E+01 (Ha) -Self and correction energy : -1.8563761120E+02 (Ha) --Entropy*kb*T : -3.2442420793E-02 (Ha) -Fermi level : 1.2921587693E-01 (Ha) -RMS force : 1.7565982483E-02 (Ha/Bohr) -Maximum force : 2.3941865343E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3260433595E+01 (GPa) -Maximum stress : 1.5693526044E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 10.110 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9622034474202 30.9622034474202 20.6414689649468 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299912 (Bohr) -Mesh spacing in y-direction : 0.299912 (Bohr) -Mesh spacing in z direction : 0.297872 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468526224E+00 2.644E-03 0.647 -2 -3.2468530625E+00 1.868E-03 0.607 -3 -3.2468530899E+00 3.463E-04 0.673 -4 -3.2468531068E+00 6.241E-05 0.637 -5 -3.2468531082E+00 3.239E-05 0.586 -6 -3.2468531087E+00 1.716E-05 0.598 -7 -3.2468531089E+00 4.179E-06 0.593 -8 -3.2468531089E+00 2.557E-06 0.571 -9 -3.2468531089E+00 9.617E-07 4.769 -10 -3.2468531086E+00 4.231E-07 0.438 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468531086E+00 (Ha/atom) -Total free energy : -1.1688671191E+02 (Ha) -Band structure energy : -4.0176087414E+00 (Ha) -Exchange correlation energy : -4.7113952860E+01 (Ha) -Self and correction energy : -1.8563761073E+02 (Ha) --Entropy*kb*T : -3.2426003230E-02 (Ha) -Fermi level : 1.2919307712E-01 (Ha) -RMS force : 1.7648356115E-02 (Ha/Bohr) -Maximum force : 2.6406962025E-02 (Ha/Bohr) -Time for force calculation : 0.074 (sec) -Pressure : 1.3255135630E+01 (GPa) -Maximum stress : 1.5686455687E+01 (GPa) -Time for stress calculation : 0.160 (sec) -MD step time : 13.963 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9636663218099 30.9636663218099 20.64244421454 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299926 (Bohr) -Mesh spacing in y-direction : 0.299926 (Bohr) -Mesh spacing in z direction : 0.297886 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468421208E+00 4.628E-03 0.670 -2 -3.2468425906E+00 3.293E-03 0.641 -3 -3.2468426512E+00 3.176E-04 0.540 -4 -3.2468426777E+00 1.071E-04 0.623 -5 -3.2468426801E+00 3.716E-05 0.480 -6 -3.2468426807E+00 2.311E-05 0.597 -7 -3.2468426816E+00 5.220E-06 0.578 -8 -3.2468426812E+00 2.807E-06 0.571 -9 -3.2468426817E+00 1.481E-06 0.547 -10 -3.2468426797E+00 7.597E-07 0.540 -11 -3.2468426804E+00 2.707E-07 0.442 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468426804E+00 (Ha/atom) -Total free energy : -1.1688633650E+02 (Ha) -Band structure energy : -4.0209302848E+00 (Ha) -Exchange correlation energy : -4.7112973958E+01 (Ha) -Self and correction energy : -1.8563761036E+02 (Ha) --Entropy*kb*T : -3.2415347977E-02 (Ha) -Fermi level : 1.2916283553E-01 (Ha) -RMS force : 1.7744263701E-02 (Ha/Bohr) -Maximum force : 2.8911718087E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3247490179E+01 (GPa) -Maximum stress : 1.5675330760E+01 (GPa) -Time for stress calculation : 0.160 (sec) -MD step time : 10.028 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9654857341844 30.9654857341844 20.6436571561229 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299944 (Bohr) -Mesh spacing in y-direction : 0.299944 (Bohr) -Mesh spacing in z direction : 0.297903 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468298675E+00 4.615E-03 0.657 -2 -3.2468303813E+00 3.271E-03 0.636 -3 -3.2468304433E+00 3.581E-04 0.497 -4 -3.2468304677E+00 7.726E-05 0.586 -5 -3.2468304689E+00 3.590E-05 0.575 -6 -3.2468304698E+00 2.330E-05 0.470 -7 -3.2468304702E+00 4.543E-06 0.557 -8 -3.2468304701E+00 2.842E-06 0.554 -9 -3.2468304703E+00 9.461E-07 0.448 -10 -3.2468304686E+00 6.014E-07 0.538 -11 -3.2468304694E+00 2.802E-07 0.432 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468304694E+00 (Ha/atom) -Total free energy : -1.1688589690E+02 (Ha) -Band structure energy : -4.0250731170E+00 (Ha) -Exchange correlation energy : -4.7111729199E+01 (Ha) -Self and correction energy : -1.8563761007E+02 (Ha) --Entropy*kb*T : -3.2410364797E-02 (Ha) -Fermi level : 1.2912519430E-01 (Ha) -RMS force : 1.7856272288E-02 (Ha/Bohr) -Maximum force : 3.1450061744E-02 (Ha/Bohr) -Time for force calculation : 0.072 (sec) -Pressure : 1.3237541251E+01 (GPa) -Maximum stress : 1.5660213675E+01 (GPa) -Time for stress calculation : 0.160 (sec) -MD step time : 11.398 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9676541309443 30.9676541309443 20.6451027539629 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299965 (Bohr) -Mesh spacing in y-direction : 0.299965 (Bohr) -Mesh spacing in z direction : 0.297924 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468159710E+00 4.540E-03 0.631 -2 -3.2468164280E+00 3.234E-03 0.624 -3 -3.2468164901E+00 3.100E-04 0.661 -4 -3.2468165163E+00 1.038E-04 0.600 -5 -3.2468165186E+00 3.773E-05 0.587 -6 -3.2468165190E+00 2.477E-05 0.587 -7 -3.2468165202E+00 5.297E-06 0.621 -8 -3.2468165195E+00 3.049E-06 0.534 -9 -3.2468165203E+00 1.297E-06 0.638 -10 -3.2468165193E+00 7.660E-07 0.443 -11 -3.2468165190E+00 2.577E-07 0.539 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468165190E+00 (Ha/atom) -Total free energy : -1.1688539468E+02 (Ha) -Band structure energy : -4.0300114459E+00 (Ha) -Exchange correlation energy : -4.7110223768E+01 (Ha) -Self and correction energy : -1.8563760992E+02 (Ha) --Entropy*kb*T : -3.2410946614E-02 (Ha) -Fermi level : 1.2908038516E-01 (Ha) -RMS force : 1.7987790731E-02 (Ha/Bohr) -Maximum force : 3.4015897996E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : 1.3225325673E+01 (GPa) -Maximum stress : 1.5641152892E+01 (GPa) -Time for stress calculation : 0.160 (sec) -MD step time : 10.397 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9701625759677 30.9701625759677 20.6467750506451 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.299989 (Bohr) -Mesh spacing in y-direction : 0.299989 (Bohr) -Mesh spacing in z direction : 0.297948 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468002463E+00 4.484E-03 0.696 -2 -3.2468007759E+00 3.170E-03 0.615 -3 -3.2468008394E+00 3.687E-04 0.632 -4 -3.2468008604E+00 6.472E-05 0.582 -5 -3.2468008617E+00 3.873E-05 0.774 -6 -3.2468008620E+00 9.059E-06 0.476 -7 -3.2468008620E+00 4.735E-06 0.596 -8 -3.2468008628E+00 3.508E-06 0.539 -9 -3.2468008627E+00 1.725E-06 0.585 -10 -3.2468008626E+00 6.396E-07 0.562 -11 -3.2468008620E+00 2.897E-07 0.541 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468008620E+00 (Ha/atom) -Total free energy : -1.1688483103E+02 (Ha) -Band structure energy : -4.0357334972E+00 (Ha) -Exchange correlation energy : -4.7108464659E+01 (Ha) -Self and correction energy : -1.8563760992E+02 (Ha) --Entropy*kb*T : -3.2416927520E-02 (Ha) -Fermi level : 1.2902854393E-01 (Ha) -RMS force : 1.8142361261E-02 (Ha/Bohr) -Maximum force : 3.6603628263E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3210907961E+01 (GPa) -Maximum stress : 1.5618228245E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 9.220 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9730014882755 30.9730014882755 20.6486676588503 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.300017 (Bohr) -Mesh spacing in y-direction : 0.300017 (Bohr) -Mesh spacing in z direction : 0.297976 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467829657E+00 4.550E-03 0.607 -2 -3.2467834488E+00 3.235E-03 0.607 -3 -3.2467835159E+00 3.012E-04 0.650 -4 -3.2467835394E+00 7.951E-05 0.487 -5 -3.2467835407E+00 3.809E-05 0.570 -6 -3.2467835417E+00 2.084E-05 0.572 -7 -3.2467835420E+00 4.901E-06 0.584 -8 -3.2467835422E+00 3.533E-06 0.558 -9 -3.2467835413E+00 9.900E-07 0.562 -10 -3.2467835405E+00 6.929E-07 0.497 -11 -3.2467835415E+00 3.172E-07 0.537 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2467835415E+00 (Ha/atom) -Total free energy : -1.1688420749E+02 (Ha) -Band structure energy : -4.0422129424E+00 (Ha) -Exchange correlation energy : -4.7106459194E+01 (Ha) -Self and correction energy : -1.8563761008E+02 (Ha) --Entropy*kb*T : -3.2428085123E-02 (Ha) -Fermi level : 1.2896992426E-01 (Ha) -RMS force : 1.8323003115E-02 (Ha/Bohr) -Maximum force : 3.9206412895E-02 (Ha/Bohr) -Time for force calculation : 0.073 (sec) -Pressure : 1.3194352431E+01 (GPa) -Maximum stress : 1.5591526392E+01 (GPa) -Time for stress calculation : 0.163 (sec) -MD step time : 9.189 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9761612460032 30.9761612460032 20.6507741640022 -CHEB_DEGREE: 31 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing in x-direction : 0.300047 (Bohr) -Mesh spacing in y-direction : 0.300047 (Bohr) -Mesh spacing in z direction : 0.298006 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467640200E+00 4.611E-03 0.615 -2 -3.2467645265E+00 3.272E-03 0.497 -3 -3.2467645937E+00 3.326E-04 0.603 -4 -3.2467646167E+00 7.571E-05 0.591 -5 -3.2467646179E+00 3.797E-05 0.572 -6 -3.2467646188E+00 2.147E-05 0.597 -7 -3.2467646191E+00 4.497E-06 0.606 -8 -3.2467646192E+00 2.751E-06 0.571 -9 -3.2467646192E+00 9.176E-07 0.551 -10 -3.2467646178E+00 5.701E-07 0.568 -11 -3.2467646188E+00 2.929E-07 0.534 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2467646188E+00 (Ha/atom) -Total free energy : -1.1688352628E+02 (Ha) -Band structure energy : -4.0494240072E+00 (Ha) -Exchange correlation energy : -4.7104213784E+01 (Ha) -Self and correction energy : -1.8563761044E+02 (Ha) --Entropy*kb*T : -3.2444119367E-02 (Ha) -Fermi level : 1.2890478106E-01 (Ha) -RMS force : 1.8531616125E-02 (Ha/Bohr) -Maximum force : 4.1815096511E-02 (Ha/Bohr) -Time for force calculation : 0.071 (sec) -Pressure : 1.3175705209E+01 (GPa) -Maximum stress : 1.5561112203E+01 (GPa) -Time for stress calculation : 0.159 (sec) -MD step time : 7.624 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 113.922 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt deleted file mode 100644 index dcba84cd..00000000 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.inpt +++ /dev/null @@ -1,38 +0,0 @@ -# nprocs: 24 - -# Test: Si18Al18 -LATVEC: -0.5 0.5 0.0 -0.0 0.5 0.5 -0.5 0.0 0.5 -LATVEC_SCALE: 30.96 30.96 20.64 # 3 3 2 Si8(2) cell -MESH_SPACING: 0.35 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -EXCHANGE_CORRELATION: GGA_PBE -ELEC_TEMP_TYPE: fermi-dirac -ELEC_TEMP: 1000 -TOL_SCF: 5e-7 -CALC_STRESS: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -MIXING_VARIABLE: potential -MIXING_PRECOND: kerker -# NSTATES: 135 - -# MD -MD_FLAG: 1 # 1 = MD, 0 = no MD (default) -ION_TEMP: 1000 # kelvin -# ION_TEMP_END: 1120 -MD_METHOD: NPT_NP # NVE, NVT_NH (Nose-Hoover), NVK_G (Gaussian) -#QMASS: 1600 # mass for NH thermostat -MD_TIMESTEP: 0.4 # fs 0.6 -MD_NSTEP: 10 # run MD for MD_NSTEP steps or TWTIME minutes, whichever comes first -#TWTIME: 1400 -RESTART_FLAG: 0 # 1 = restart MD from .restart file if present, 0 = start new -# ION_VEL_DSTR: 1 # Initial velocities: 1 = uniform, 2 = Maxwell-Boltzmann (default) -TARGET_PRESSURE: 12 GPa -NPT_NP_QMASS: 500.0 -NPT_NP_BMASS: 0.05 -NPT_SCALE_CONSTRAINTS: 123 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.ion b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.ion deleted file mode 100644 index dc7c22bc..00000000 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.ion +++ /dev/null @@ -1,63 +0,0 @@ -#========================= -# format of ion file -#========================= -# ATOM_TYPE: -# N_TYPE_ATOM: -# COORD: -# -# ... -# RELAX: -# -# ... - - -# Reminder: when changing number of atoms, change the RELAX flags accordingly -# as well. - -ATOM_TYPE: Si # atom type followed with valence charge -N_TYPE_ATOM: 18 # number of atoms of this type -PSEUDO_POT: ../../../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -ATOMIC_MASS: 28.0855 -COORD_FRAC: # coordinates follows -0.003 0.004 0.006 -0.3363 0.004 0.006 -0.6697 0.004 0.006 -0.003 0.337 0.006 -0.3363 0.337 0.006 -0.6697 0.337 0.006 -0.003 0.671 0.006 -0.3363 0.671 0.006 -0.6697 0.671 0.006 -0.003 0.004 0.501 -0.3363 0.004 0.501 -0.6697 0.004 0.501 -0.003 0.337 0.501 -0.3363 0.337 0.501 -0.6697 0.337 0.501 -0.003 0.671 0.501 -0.3363 0.671 0.501 -0.6697 0.671 0.501 - -ATOM_TYPE: Al # atom type followed with valence charge -N_TYPE_ATOM: 18 # number of atoms of this type -PSEUDO_POT: ../../../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -ATOMIC_MASS: 26.9815385 -COORD_FRAC: # coordinates follows -0.083333333 0.083333333 0.125 -0.416633333 0.083333333 0.125 -0.750033333 0.083333333 0.125 -0.083333333 0.416333333 0.125 -0.416633333 0.416333333 0.125 -0.750033333 0.416333333 0.125 -0.083333333 0.750333333 0.125 -0.416633333 0.750333333 0.125 -0.750033333 0.750333333 0.125 -0.083333333 0.083333333 0.62 -0.416633333 0.083333333 0.62 -0.750033333 0.083333333 0.62 -0.083333333 0.416333333 0.62 -0.416633333 0.416333333 0.62 -0.750033333 0.416333333 0.62 -0.083333333 0.750333333 0.62 -0.416633333 0.750333333 0.62 -0.750033333 0.750333333 0.62 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd deleted file mode 100644 index 0f8c8aa7..00000000 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refaimd +++ /dev/null @@ -1,1419 +0,0 @@ -:Description: - -:Desc_R: Atom positions in Cartesian coordinates. Unit=Bohr -:Desc_V: Atomic velocities in Cartesian coordinates. Unit=Bohr/atu - where atu is the atomic unit of time, hbar/Ha -:Desc_F: Atomic forces in Cartesian coordinates. Unit=Ha/Bohr -:Desc_MDTM: MD time. Unit=second -:Desc_TEL: Electronic temperature. Unit=Kelvin -:Desc_TIO: Ionic temperature. Unit=Kelvin -:Desc_TEN: Total energy. TEN = KEN + FEN. Unit=Ha/atom -:Desc_KEN: Ionic kinetic energy. Unit=Ha/atom -:Desc_KENIG: Kinetic energy: 3/2 N k T of ideal gas at temperature T = TIO. Unit=Ha/atom - where N = number of particles, k = Boltzmann constant -:Desc_FEN: Free energy F = U - TS. FEN = UEN + TSEN. Unit=Ha/atom -:Desc_UEN: Internal energy. Unit=Ha/atom -:Desc_TSEN: Electronic entropic contribution -TS to free energy F = U - TS. Unit=Ha/atom -:Desc_LATVEC_SCALE: ratio of cell lattice vectors over input lattice vector. Unit = 1 -:Desc_NPT_NP_HAMIL: Hamiltonian of the NPT_NP system, formula (10) in (E. Hernandez, 2001). Unit = Ha/atom -:Desc_STRESS: Stress, excluding ion-kinetic contribution. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_STRIO: Ion-kinetic stress in cartesian coordinate. Unit=GPa(all periodic),Ha/Bohr**2(surface),Ha/Bohr(wire) -:Desc_PRESIO: Ion-kinetic pressure in cartesian coordinate. Unit=GPa -:Desc_PRES: Pressure, excluding ion-kinetic contribution. Unit=GPa -:Desc_PRESIG: Pressure N k T/V of ideal gas at temperature T = TIO. Unit=GPa - where N = number of particles, k = Boltzmann constant, V = volume -:Desc_AVGV: Average of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MAXV: Maximum of the speed of all ions of the same type. Unit=Bohr/atu -:Desc_MIND: Minimum of the distance of all ions of the same type. Unit=Bohr - - -:MDSTEP: 1 -:MDTM: 17.72 -:TWIST: 0 -:TEL: 1000 -:TIO: 1000 -:TEN: -3.2422691228E+00 -:KEN: 4.6182668634E-03 -:KENIG: 4.7502173452E-03 -:FEN: -3.2468873896E+00 -:UEN: -3.2459852691E+00 -:TSEN: -9.0212050948E-04 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 1.0836000000E-01 1.0836000000E-01 1.2384000000E-01 - 5.2678440000E+00 5.2678440000E+00 1.2384000000E-01 - 1.0428876000E+01 1.0428876000E+01 1.2384000000E-01 - 1.0836000000E-01 5.2632000000E+00 5.2786800000E+00 - 5.2678440000E+00 1.0422684000E+01 5.2786800000E+00 - 1.0428876000E+01 1.5583716000E+01 5.2786800000E+00 - 1.0836000000E-01 1.0433520000E+01 1.0449000000E+01 - 5.2678440000E+00 1.5593004000E+01 1.0449000000E+01 - 1.0428876000E+01 2.0754036000E+01 1.0449000000E+01 - 5.2167600000E+00 1.0836000000E-01 5.2322400000E+00 - 1.0376244000E+01 5.2678440000E+00 5.2322400000E+00 - 1.5537276000E+01 1.0428876000E+01 5.2322400000E+00 - 5.2167600000E+00 5.2632000000E+00 1.0387080000E+01 - 1.0376244000E+01 1.0422684000E+01 1.0387080000E+01 - 1.5537276000E+01 1.5583716000E+01 1.0387080000E+01 - 5.2167600000E+00 1.0433520000E+01 1.5557400000E+01 - 1.0376244000E+01 1.5593004000E+01 1.5557400000E+01 - 1.5537276000E+01 2.0754036000E+01 1.5557400000E+01 - 2.5799999948E+00 2.5799999897E+00 2.5799999948E+00 - 7.7394839948E+00 7.7394839897E+00 2.5799999948E+00 - 1.2900515995E+01 1.2900515990E+01 2.5799999948E+00 - 2.5799999948E+00 7.7348399897E+00 7.7348399948E+00 - 7.7394839948E+00 1.2894323990E+01 7.7348399948E+00 - 1.2900515995E+01 1.8055355990E+01 7.7348399948E+00 - 2.5799999948E+00 1.2905159990E+01 1.2905159995E+01 - 7.7394839948E+00 1.8064643990E+01 1.2905159995E+01 - 1.2900515995E+01 2.3225675990E+01 1.2905159995E+01 - 7.6883999948E+00 2.5799999897E+00 7.6883999948E+00 - 1.2847883995E+01 7.7394839897E+00 7.6883999948E+00 - 1.8008915995E+01 1.2900515990E+01 7.6883999948E+00 - 7.6883999948E+00 7.7348399897E+00 1.2843239995E+01 - 1.2847883995E+01 1.2894323990E+01 1.2843239995E+01 - 1.8008915995E+01 1.8055355990E+01 1.2843239995E+01 - 7.6883999948E+00 1.2905159990E+01 1.8013559995E+01 - 1.2847883995E+01 1.8064643990E+01 1.8013559995E+01 - 1.8008915995E+01 2.3225675990E+01 1.8013559995E+01 -:V: - -6.0245009366E-07 5.0610838342E-04 3.0608266695E-04 - 2.9938984517E-05 -7.8901597789E-05 3.6016903910E-04 - 4.4972762428E-04 -2.8444441337E-04 -2.1122595649E-04 - -2.2481092799E-04 -6.4308057382E-05 -3.0900434353E-04 - 2.0159013658E-04 3.1059192089E-04 -2.1544169161E-05 - -1.1635182314E-04 2.8600741191E-04 -3.9508449999E-05 - -5.4680597612E-04 -3.8068816092E-04 1.8606202609E-04 - 3.2800903095E-05 1.2068768104E-04 2.7417358068E-04 - 3.1797054100E-04 -2.9842962794E-04 1.0359838584E-04 - -3.0676290696E-04 1.1167632141E-05 -4.2615937266E-04 - 1.6878744722E-05 4.3374116342E-05 -2.1120686257E-04 - 7.0760181861E-05 -2.9900063254E-04 3.0300451979E-04 - 3.8368497007E-04 -2.4059320899E-06 2.6540479441E-04 - 5.4747359958E-04 2.7168591071E-04 -3.3368346166E-05 - -4.7929758031E-04 4.2557459113E-04 -2.0470058895E-04 - 4.5340025918E-05 -5.5027479884E-04 -3.9120591677E-05 - -2.1924503718E-04 4.4304085342E-04 -1.7492054567E-05 - -9.5118584190E-05 3.6704244143E-05 -2.9582607050E-04 - 1.2197128562E-04 1.1395578019E-04 1.4006655013E-04 - -1.4267212210E-04 8.0783386218E-06 -5.7486714718E-05 - 1.9411669186E-04 -3.0664672216E-04 -5.0071124004E-04 - -1.3008652719E-04 -9.5604641977E-05 -2.0021704404E-04 - -5.9220663824E-05 -1.4618834423E-04 1.6024106415E-04 - -2.6504261105E-04 5.0003042978E-05 -1.0868544585E-04 - 1.6420255400E-04 2.2604163647E-04 1.4620774400E-04 - -5.1205374341E-04 -6.5216683506E-05 1.7672092139E-05 - 1.9123267548E-04 -2.2013241880E-04 -3.3512644184E-04 - 1.8242179630E-05 -2.2469638365E-04 3.1701805888E-04 - 2.7575448470E-04 -1.3396672528E-04 6.7237077754E-05 - -1.9035475988E-04 1.5510168323E-04 1.9749233591E-04 - -7.0764929449E-05 -2.2635554084E-05 9.6448428348E-05 - -8.9992731496E-05 -3.9118784261E-04 -5.1654558178E-04 - 1.3741131460E-04 2.9394207988E-04 3.6994077957E-04 - 2.2240738324E-04 -7.3145707163E-06 1.0717984225E-04 - 1.5069227647E-04 2.4275500768E-04 4.4585407812E-05 - -1.2739810789E-04 6.9087067276E-06 6.5781112690E-05 -:F: - -1.1921299607E-02 -8.3098203650E-03 -1.2321697009E-02 - -1.1917987456E-02 -8.3035987763E-03 -1.2335230915E-02 - -1.2016992029E-02 -8.3961651407E-03 -1.2247763960E-02 - -1.2052700380E-02 -8.2487927788E-03 -1.2290113303E-02 - -1.2049684192E-02 -8.2427516130E-03 -1.2303624446E-02 - -1.2148354660E-02 -8.3354156409E-03 -1.2216048342E-02 - -1.1204943502E-02 -9.1321596896E-03 -1.3239466414E-02 - -1.1201934353E-02 -9.1262549904E-03 -1.3253058464E-02 - -1.1300386094E-02 -9.2184909340E-03 -1.3165057447E-02 - -5.2069840996E-03 -1.3354408960E-02 -5.5569114354E-03 - -5.2037036001E-03 -1.3349174244E-02 -5.5712551319E-03 - -5.3028703874E-03 -1.3440215760E-02 -5.4824553929E-03 - -5.3438437670E-03 -1.3300185074E-02 -5.5219141476E-03 - -5.3400532135E-03 -1.3294491822E-02 -5.5357949377E-03 - -5.4392791991E-03 -1.3385797607E-02 -5.4470422054E-03 - -4.4856459243E-03 -1.4168366834E-02 -6.4754241128E-03 - -4.4823406885E-03 -1.4163142435E-02 -6.4892629580E-03 - -4.5817094146E-03 -1.4254089069E-02 -6.4008728286E-03 - 5.7059549250E-03 1.3234408417E-02 6.0507865919E-03 - 5.7955403413E-03 1.3317019728E-02 5.9773024923E-03 - 5.7080349219E-03 1.3235530656E-02 6.0568694922E-03 - 5.0002947303E-03 1.4020078281E-02 6.9091424554E-03 - 5.0900145458E-03 1.4102686968E-02 6.8357378950E-03 - 5.0024854411E-03 1.4021121241E-02 6.9152447442E-03 - 5.7645081761E-03 1.3240713304E-02 6.0691265595E-03 - 5.8542417860E-03 1.3323475098E-02 5.9956185910E-03 - 5.7665217432E-03 1.3241581801E-02 6.0751879898E-03 - 1.1462995112E-02 8.4080105037E-03 1.1838341016E-02 - 1.1552766205E-02 8.4913707890E-03 1.1765899096E-02 - 1.1465205730E-02 8.4082655320E-03 1.1843967180E-02 - 1.0767110745E-02 9.1986980030E-03 1.2695062432E-02 - 1.0856686505E-02 9.2816924094E-03 1.2622354758E-02 - 1.0769006029E-02 9.1987156440E-03 1.2700423723E-02 - 1.1516023315E-02 8.4055311778E-03 1.1856319461E-02 - 1.1605335221E-02 8.4886899873E-03 1.1783751633E-02 - 1.1517987093E-02 8.4057321952E-03 1.1861857339E-02 -:LATVEC_SCALE: 3.0960000000E+01 3.0960000000E+01 2.0640000000E+01 -:STRIO: - -6.8163081252E-01 4.4511004792E-02 -9.4040732941E-02 - 4.4511004792E-02 -6.7955659619E-01 -1.3243527596E-01 - -9.4040732941E-02 -1.3243527596E-01 -6.1677292168E-01 -:STRESS: - -1.5697144436E+01 -5.1705833147E+00 -3.8937094045E+00 - -5.1705833147E+00 -8.7293250244E+00 -4.6784556010E+00 - -3.8937094045E+00 -4.6784556010E+00 -1.5375904011E+01 -:PRESIO: 6.5932011013E-01 -:PRES: 1.3267457824E+01 -:PRESIG: 6.7815782756E-01 -:MIND: -Si - Si: 7.2243685620E+00 -Al - Al: 7.2243685620E+00 -Si - Al: 4.2720873613E+00 -:MDSTEP: 2 -:MDTM: 10.87 -:TWIST: 0 -:TEL: 1000 -:TIO: 998.901932416524 -:TEN: -3.2422691524E+00 -:KEN: 4.6131956942E-03 -:KENIG: 4.7450012855E-03 -:FEN: -3.2468823481E+00 -:UEN: -3.2459810140E+00 -:TSEN: -9.0133404087E-04 -:NPT_NP_HAMIL: 0.0000000000E+00 -:R: - 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-1.6956477313E-02 -1.1112678626E-02 -1.3272339849E-02 - -1.0878950603E-02 -1.6772007349E-02 -1.6519375984E-02 - 4.7357857645E-03 2.3504931130E-04 -1.1058477124E-02 - -1.5010882017E-02 -1.3877217072E-02 -2.2362596686E-02 - -2.0228292601E-02 -1.0281093717E-02 -1.2901694457E-02 - 3.2726627130E-03 -1.0657803976E-02 3.7740135115E-03 - -6.4122272202E-03 -1.2010295695E-02 -7.8262997025E-04 - -5.5331472689E-03 -8.8760180052E-03 -7.6093615813E-03 - -1.3192733494E-02 -1.3941914370E-02 -1.2827527271E-02 - -2.0768189653E-02 -2.6276141351E-02 -1.4412318757E-02 - 3.2051333850E-03 -8.3628870347E-03 2.6851114124E-03 - -2.2148649394E-03 -5.8622841978E-03 -1.6972166655E-03 - 9.2036934157E-04 -1.4609926482E-02 -7.6807369413E-03 - -2.5409017796E-03 -1.1680615472E-02 6.8968065887E-04 - 4.7766181353E-03 1.5372010648E-02 5.1458966521E-03 - 8.5954624747E-03 1.8260009523E-02 7.2335835905E-03 - 7.1189582357E-03 1.6740421787E-02 1.4517699472E-02 - 8.9415366172E-03 1.3624873668E-02 8.5523392905E-03 - 7.0357478804E-03 1.6125285537E-02 1.0297870092E-02 - 7.1934609680E-03 1.5631507122E-02 4.9200840981E-03 - -2.0230548505E-03 5.7944021310E-03 2.8510396541E-03 - 1.2631842803E-02 2.0688262386E-02 8.2564230490E-03 - 4.7624439151E-04 1.0957660936E-02 1.0809775826E-02 - 7.0777126506E-03 5.9913795630E-03 2.6316820258E-03 - 6.7681461844E-03 4.5249073144E-03 1.1199799555E-02 - 1.2251470215E-02 7.6298109162E-03 1.2934145553E-02 - 1.7312929258E-02 1.5645962474E-02 7.9333818497E-03 - 2.1182543603E-02 2.1519034822E-02 2.8820612827E-02 - 5.6374183057E-03 1.7064580042E-03 1.3471989486E-03 - 6.0532951385E-03 4.8724986204E-03 5.2709242928E-03 - 1.1768566668E-02 4.1859946711E-03 9.9581698617E-03 - 1.0265553671E-02 3.3113894817E-03 1.2059015515E-02 -:LATVEC_SCALE: 3.0976204044E+01 3.0976204044E+01 2.0650802696E+01 -:STRIO: - -6.8206209968E-01 6.2197782407E-02 -9.1805394039E-02 - 6.2197782407E-02 -6.8118408659E-01 -1.2780864092E-01 - -9.1805394039E-02 -1.2780864092E-01 -6.2269891882E-01 -:STRESS: - -1.5563529418E+01 -5.0123886390E+00 -4.0028561400E+00 - -5.0123886390E+00 -8.6487174327E+00 -4.6227525952E+00 - -4.0028561400E+00 -4.6227525952E+00 -1.5326073900E+01 -:PRESIO: 6.6198170170E-01 -:PRES: 1.3179440250E+01 -:PRESIG: 6.7474227011E-01 -:MIND: -Si - Si: 7.1138982911E+00 -Al - Al: 7.1566487568E+00 -Si - Al: 4.1311427788E+00 diff --git a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout b/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout deleted file mode 100644 index e870411a..00000000 --- a/tests/Al18Si18_NPTNP/standard/Al18Si18_NPTNP.refout +++ /dev/null @@ -1,551 +0,0 @@ -*************************************************************************** -* SPARC (version June 24, 2024) * -* Copyright (c) 2020 Material Physics & Mechanics Group, Georgia Tech * -* Distributed under GNU General Public License 3 (GPL) * -* Start time: Sun Aug 11 19:37:31 2024 * -*************************************************************************** - Input parameters -*************************************************************************** -LATVEC_SCALE: 30.96 30.96 20.64 -LATVEC: -0.500000000000000 0.500000000000000 0.000000000000000 -0.000000000000000 0.500000000000000 0.500000000000000 -0.500000000000000 0.000000000000000 0.500000000000000 -FD_GRID: 63 63 42 -FD_ORDER: 12 -BC: P P P -KPOINT_GRID: 1 1 1 -KPOINT_SHIFT: 0 0 0 -SPIN_TYP: 0 -ELEC_TEMP_TYPE: Fermi-Dirac -ELEC_TEMP: 1000 -EXCHANGE_CORRELATION: GGA_PBE -NSTATES: 80 -CHEB_DEGREE: 27 -CHEFSI_BOUND_FLAG: 0 -CALC_STRESS: 1 -TWTIME: 1E+09 -MD_FLAG: 1 -MD_METHOD: NPT_NP -MD_TIMESTEP: 0.4 -MD_NSTEP: 10 -ION_VEL_DSTR: 2 -ION_VEL_DSTR_RAND: 0 -ION_TEMP: 1000 -NPT_SCALE_VECS: 1 2 3 -NPT_SCALE_CONSTRAINTS: 123 -NPT_NP_QMASS: 500 -NPT_NP_BMASS: 0.05 -TARGET_PRESSURE: 12 GPa -MAXIT_SCF: 100 -MINIT_SCF: 2 -MAXIT_POISSON: 3000 -TOL_SCF: 5.00E-07 -POISSON_SOLVER: AAR -TOL_POISSON: 5.00E-09 -TOL_LANCZOS: 1.00E-02 -TOL_PSEUDOCHARGE: 5.00E-10 -MIXING_VARIABLE: potential -MIXING_PRECOND: kerker -TOL_PRECOND: 1.21E-04 -PRECOND_KERKER_KTF: 1 -PRECOND_KERKER_THRESH: 0.1 -MIXING_PARAMETER: 0.3 -MIXING_HISTORY: 7 -PULAY_FREQUENCY: 1 -PULAY_RESTART: 0 -REFERENCE_CUTOFF: 0.5 -RHO_TRIGGER: 4 -NUM_CHEFSI: 1 -FIX_RAND: 0 -VERBOSITY: 1 -PRINT_FORCES: 1 -PRINT_ATOMS: 1 -PRINT_EIGEN: 0 -PRINT_DENSITY: 0 -PRINT_MDOUT: 1 -PRINT_VELS: 1 -PRINT_RESTART: 1 -PRINT_RESTART_FQ: 1 -PRINT_ENERGY_DENSITY: 0 -OUTPUT_FILE: Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP -*************************************************************************** - Cell -*************************************************************************** -Lattice vectors (Bohr): -15.480000000000000 15.480000000000000 0.000000000000000 -0.000000000000000 15.480000000000000 15.480000000000000 -10.320000000000000 0.000000000000000 10.320000000000000 -Volume: 4.9459714560E+03 (Bohr^3) -Density: 2.0040687695E-01 (amu/Bohr^3), 2.2457340241E+00 (g/cc) -*************************************************************************** - Parallelization -*************************************************************************** -NP_SPIN_PARAL: 1 -NP_KPOINT_PARAL: 1 -NP_BAND_PARAL: 16 -NP_DOMAIN_PARAL: 1 3 1 -NP_DOMAIN_PHI_PARAL: 4 4 3 -EIG_SERIAL_MAXNS: 1500 -*************************************************************************** - Initialization -*************************************************************************** -Number of processors : 48 -Mesh spacing : 0.347492 (Bohr) -Number of symmetry adapted k-points: 1 -Output printed to : Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP.out -MD output printed to : Al18Si18_NPTNP/temp_run/Al18Si18_NPTNP.aimd -Total number of atom types : 2 -Total number of atoms : 36 -Total number of electrons : 126 -Atom type 1 (valence electrons) : Si 4 -Pseudopotential : ../psps/14_Si_4_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 28.0855 -Pseudocharge radii of atom type 1 : 8.69 8.69 8.69 (x, y, z dir) -Number of atoms of type 1 : 18 -Atom type 2 (valence electrons) : Al 3 -Pseudopotential : ../psps/13_Al_3_1.9_1.9_pbe_n_v1.0.psp8 -Atomic mass : 26.9815385 -Pseudocharge radii of atom type 2 : 9.03 9.03 9.03 (x, y, z dir) -Number of atoms of type 2 : 18 -Estimated total memory usage : 767.13 MB -Estimated memory per processor : 15.98 MB -=================================================================== - Self Consistent Field (SCF#1) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2223761380E+00 8.035E-02 2.656 -2 -3.2406418470E+00 3.204E-02 0.818 -3 -3.2446856712E+00 3.729E-02 0.785 -4 -3.2459046025E+00 3.314E-02 0.772 -5 -3.2465620714E+00 1.546E-02 0.776 -6 -3.2467316955E+00 1.864E-02 1.148 -7 -3.2468593143E+00 6.747E-03 0.788 -8 -3.2468780792E+00 3.830E-03 0.771 -9 -3.2468856999E+00 1.363E-03 0.766 -10 -3.2468866189E+00 1.239E-03 0.764 -11 -3.2468872352E+00 4.916E-04 0.749 -12 -3.2468873601E+00 1.401E-04 0.738 -13 -3.2468873818E+00 6.101E-05 0.727 -14 -3.2468873876E+00 2.899E-05 0.719 -15 -3.2468873887E+00 1.657E-05 0.712 -16 -3.2468873896E+00 6.431E-06 0.701 -17 -3.2468873894E+00 2.420E-06 0.693 -18 -3.2468873895E+00 1.273E-06 0.679 -19 -3.2468873896E+00 5.179E-07 0.672 -20 -3.2468873896E+00 3.431E-07 0.659 -Total number of SCF: 20 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468873896E+00 (Ha/atom) -Total free energy : -1.1688794603E+02 (Ha) -Band structure energy : -4.0134611980E+00 (Ha) -Exchange correlation energy : -4.7115100450E+01 (Ha) -Self and correction energy : -1.8563824223E+02 (Ha) --Entropy*kb*T : -3.2476338341E-02 (Ha) -Fermi level : 1.2923233023E-01 (Ha) -RMS force : 1.7392629966E-02 (Ha/Bohr) -Maximum force : 1.9646832787E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.3267457824E+01 (GPa) -Maximum stress : 1.5697144436E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 17.719 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9603687107265 30.9603687107265 20.640245807151 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347497 (Bohr) -=================================================================== - Self Consistent Field (SCF#2) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465558335E+00 3.309E-02 0.813 -2 -3.2468465646E+00 9.720E-03 0.784 -3 -3.2468725292E+00 4.828E-03 0.779 -4 -3.2468814813E+00 1.223E-03 0.768 -5 -3.2468822292E+00 3.798E-04 0.814 -6 -3.2468823214E+00 2.297E-04 0.735 -7 -3.2468823424E+00 9.210E-05 0.730 -8 -3.2468823473E+00 3.790E-05 0.724 -9 -3.2468823479E+00 1.539E-05 0.716 -10 -3.2468823481E+00 8.143E-06 0.715 -11 -3.2468823480E+00 3.105E-06 0.698 -12 -3.2468823481E+00 1.337E-06 0.696 -13 -3.2468823481E+00 8.659E-07 0.672 -14 -3.2468823481E+00 3.262E-07 0.676 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468823481E+00 (Ha/atom) -Total free energy : -1.1688776453E+02 (Ha) -Band structure energy : -4.0142741385E+00 (Ha) -Exchange correlation energy : -4.7114935178E+01 (Ha) -Self and correction energy : -1.8563824204E+02 (Ha) --Entropy*kb*T : -3.2448025471E-02 (Ha) -Fermi level : 1.2922466158E-01 (Ha) -RMS force : 1.7452171778E-02 (Ha/Bohr) -Maximum force : 2.1414134604E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.3266891193E+01 (GPa) -Maximum stress : 1.5698232144E+01 (GPa) -Time for stress calculation : 0.209 (sec) -MD step time : 10.873 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9611057949962 30.9611057949962 20.6407371966641 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347505 (Bohr) -=================================================================== - Self Consistent Field (SCF#3) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2465493616E+00 3.306E-02 0.817 -2 -3.2468393222E+00 9.759E-03 0.787 -3 -3.2468654585E+00 4.813E-03 0.773 -4 -3.2468743542E+00 1.229E-03 0.763 -5 -3.2468751071E+00 3.800E-04 0.756 -6 -3.2468751996E+00 2.297E-04 0.734 -7 -3.2468752207E+00 9.110E-05 0.732 -8 -3.2468752256E+00 3.772E-05 0.723 -9 -3.2468752262E+00 1.529E-05 0.716 -10 -3.2468752263E+00 8.074E-06 0.707 -11 -3.2468752263E+00 3.143E-06 0.701 -12 -3.2468752263E+00 1.350E-06 0.689 -13 -3.2468752262E+00 8.653E-07 0.667 -14 -3.2468752263E+00 3.303E-07 0.671 -Total number of SCF: 14 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468752263E+00 (Ha/atom) -Total free energy : -1.1688750815E+02 (Ha) -Band structure energy : -4.0159227000E+00 (Ha) -Exchange correlation energy : -4.7114496552E+01 (Ha) -Self and correction energy : -1.8563824174E+02 (Ha) --Entropy*kb*T : -3.2425341635E-02 (Ha) -Fermi level : 1.2920946307E-01 (Ha) -RMS force : 1.7522682496E-02 (Ha/Bohr) -Maximum force : 2.3822528164E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3263989396E+01 (GPa) -Maximum stress : 1.5695254723E+01 (GPa) -Time for stress calculation : 0.207 (sec) -MD step time : 10.782 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9622095746889 30.9622095746889 20.6414730497926 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347517 (Bohr) -=================================================================== - Self Consistent Field (SCF#4) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468657462E+00 1.838E-03 0.751 -2 -3.2468661807E+00 1.278E-03 0.730 -3 -3.2468662108E+00 4.295E-04 0.732 -4 -3.2468662201E+00 6.778E-05 0.740 -5 -3.2468662212E+00 3.674E-05 0.702 -6 -3.2468662217E+00 2.120E-05 0.705 -7 -3.2468662219E+00 3.619E-06 0.707 -8 -3.2468662219E+00 2.525E-06 0.681 -9 -3.2468662218E+00 9.784E-07 0.683 -10 -3.2468662215E+00 3.929E-07 0.662 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468662215E+00 (Ha/atom) -Total free energy : -1.1688718397E+02 (Ha) -Band structure energy : -4.0184105375E+00 (Ha) -Exchange correlation energy : -4.7113784895E+01 (Ha) -Self and correction energy : -1.8563824137E+02 (Ha) --Entropy*kb*T : -3.2408460036E-02 (Ha) -Fermi level : 1.2918667337E-01 (Ha) -RMS force : 1.7605253590E-02 (Ha/Bohr) -Maximum force : 2.6279942951E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3258709915E+01 (GPa) -Maximum stress : 1.5688194542E+01 (GPa) -Time for stress calculation : 0.207 (sec) -MD step time : 7.624 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9636765028389 30.9636765028389 20.6424510018926 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347534 (Bohr) -=================================================================== - Self Consistent Field (SCF#5) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468547637E+00 3.142E-03 0.781 -2 -3.2468552623E+00 2.210E-03 0.730 -3 -3.2468553177E+00 4.579E-04 0.737 -4 -3.2468553360E+00 8.413E-05 0.718 -5 -3.2468553380E+00 4.418E-05 0.726 -6 -3.2468553386E+00 2.854E-05 0.709 -7 -3.2468553387E+00 5.596E-06 0.712 -8 -3.2468553385E+00 2.595E-06 0.693 -9 -3.2468553392E+00 1.192E-06 0.677 -10 -3.2468553383E+00 5.219E-07 0.668 -11 -3.2468553397E+00 3.387E-07 0.658 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468553397E+00 (Ha/atom) -Total free energy : -1.1688679223E+02 (Ha) -Band structure energy : -4.0217285969E+00 (Ha) -Exchange correlation energy : -4.7112802014E+01 (Ha) -Self and correction energy : -1.8563824094E+02 (Ha) --Entropy*kb*T : -3.2397554183E-02 (Ha) -Fermi level : 1.2915637550E-01 (Ha) -RMS force : 1.7702024688E-02 (Ha/Bohr) -Maximum force : 2.8781876284E-02 (Ha/Bohr) -Time for force calculation : 0.085 (sec) -Pressure : 1.3251067340E+01 (GPa) -Maximum stress : 1.5677094184E+01 (GPa) -Time for stress calculation : 0.208 (sec) -MD step time : 8.342 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9655009043114 30.9655009043114 20.6436672695409 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347554 (Bohr) -=================================================================== - Self Consistent Field (SCF#6) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468419295E+00 3.158E-03 0.782 -2 -3.2468424496E+00 2.209E-03 0.735 -3 -3.2468425064E+00 4.781E-04 0.736 -4 -3.2468425232E+00 8.632E-05 0.718 -5 -3.2468425247E+00 4.503E-05 0.711 -6 -3.2468425255E+00 2.626E-05 0.706 -7 -3.2468425257E+00 5.200E-06 0.707 -8 -3.2468425256E+00 2.806E-06 0.692 -9 -3.2468425260E+00 1.057E-06 0.680 -10 -3.2468425253E+00 4.896E-07 0.667 -Total number of SCF: 10 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468425253E+00 (Ha/atom) -Total free energy : -1.1688633091E+02 (Ha) -Band structure energy : -4.0258601957E+00 (Ha) -Exchange correlation energy : -4.7111551990E+01 (Ha) -Self and correction energy : -1.8563824055E+02 (Ha) --Entropy*kb*T : -3.2392599354E-02 (Ha) -Fermi level : 1.2911873223E-01 (Ha) -RMS force : 1.7815677411E-02 (Ha/Bohr) -Maximum force : 3.1322288340E-02 (Ha/Bohr) -Time for force calculation : 0.086 (sec) -Pressure : 1.3241112448E+01 (GPa) -Maximum stress : 1.5662025504E+01 (GPa) -Time for stress calculation : 0.207 (sec) -MD step time : 7.671 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9676751470044 30.9676751470044 20.6451167646696 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347579 (Bohr) -=================================================================== - Self Consistent Field (SCF#7) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468272291E+00 3.153E-03 0.749 -2 -3.2468276971E+00 2.235E-03 0.740 -3 -3.2468277537E+00 3.541E-04 0.747 -4 -3.2468277746E+00 9.069E-05 0.720 -5 -3.2468277769E+00 4.683E-05 0.716 -6 -3.2468277775E+00 2.930E-05 0.706 -7 -3.2468277778E+00 5.371E-06 0.708 -8 -3.2468277775E+00 2.518E-06 0.690 -9 -3.2468277779E+00 1.387E-06 0.681 -10 -3.2468277772E+00 5.578E-07 0.669 -11 -3.2468277778E+00 3.333E-07 0.660 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468277778E+00 (Ha/atom) -Total free energy : -1.1688580000E+02 (Ha) -Band structure energy : -4.0307878980E+00 (Ha) -Exchange correlation energy : -4.7110040610E+01 (Ha) -Self and correction energy : -1.8563824022E+02 (Ha) --Entropy*kb*T : -3.2393497815E-02 (Ha) -Fermi level : 1.2907393454E-01 (Ha) -RMS force : 1.7949676749E-02 (Ha/Bohr) -Maximum force : 3.3896140860E-02 (Ha/Bohr) -Time for force calculation : 0.088 (sec) -Pressure : 1.3228877598E+01 (GPa) -Maximum stress : 1.5643033207E+01 (GPa) -Time for stress calculation : 0.213 (sec) -MD step time : 8.326 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9701902002394 30.9701902002394 20.6467934668263 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347607 (Bohr) -=================================================================== - Self Consistent Field (SCF#8) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2468105348E+00 3.220E-03 0.749 -2 -3.2468110421E+00 2.260E-03 0.730 -3 -3.2468110967E+00 4.982E-04 0.732 -4 -3.2468111122E+00 6.966E-05 0.718 -5 -3.2468111135E+00 4.244E-05 0.708 -6 -3.2468111144E+00 2.284E-05 0.754 -7 -3.2468111146E+00 5.479E-06 0.710 -8 -3.2468111148E+00 3.327E-06 0.684 -9 -3.2468111146E+00 1.198E-06 0.681 -10 -3.2468111145E+00 5.817E-07 0.670 -11 -3.2468111144E+00 3.369E-07 0.657 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2468111144E+00 (Ha/atom) -Total free energy : -1.1688520012E+02 (Ha) -Band structure energy : -4.0364894061E+00 (Ha) -Exchange correlation energy : -4.7108275264E+01 (Ha) -Self and correction energy : -1.8563823997E+02 (Ha) --Entropy*kb*T : -3.2400000814E-02 (Ha) -Fermi level : 1.2902222233E-01 (Ha) -RMS force : 1.8107317983E-02 (Ha/Bohr) -Maximum force : 3.6496082286E-02 (Ha/Bohr) -Time for force calculation : 0.089 (sec) -Pressure : 1.3214505805E+01 (GPa) -Maximum stress : 1.5620269104E+01 (GPa) -Time for stress calculation : 0.214 (sec) -MD step time : 8.336 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.9730364003519 30.9730364003519 20.648690933568 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347639 (Bohr) -=================================================================== - Self Consistent Field (SCF#9) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467920750E+00 3.130E-03 0.751 -2 -3.2467925471E+00 2.211E-03 0.728 -3 -3.2467925995E+00 4.018E-04 0.737 -4 -3.2467926158E+00 6.598E-05 0.717 -5 -3.2467926170E+00 4.177E-05 0.715 -6 -3.2467926178E+00 2.245E-05 0.711 -7 -3.2467926180E+00 4.598E-06 0.712 -8 -3.2467926180E+00 3.048E-06 0.685 -9 -3.2467926179E+00 9.433E-07 0.686 -10 -3.2467926171E+00 5.692E-07 0.691 -11 -3.2467926184E+00 3.299E-07 0.670 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2467926184E+00 (Ha/atom) -Total free energy : -1.1688453426E+02 (Ha) -Band structure energy : -4.0429423814E+00 (Ha) -Exchange correlation energy : -4.7106263221E+01 (Ha) -Self and correction energy : -1.8563823978E+02 (Ha) --Entropy*kb*T : -3.2411790668E-02 (Ha) -Fermi level : 1.2896381577E-01 (Ha) -RMS force : 1.8291421718E-02 (Ha/Bohr) -Maximum force : 3.9114608862E-02 (Ha/Bohr) -Time for force calculation : 0.088 (sec) -Pressure : 1.3198016028E+01 (GPa) -Maximum stress : 1.5593756245E+01 (GPa) -Time for stress calculation : 0.212 (sec) -MD step time : 8.341 (sec) -*************************************************************************** - Reinitialized parameters -*************************************************************************** -LATVEC_SCALE: 30.976204044497 30.976204044497 20.6508026963314 -CHEB_DEGREE: 27 -*************************************************************************** - Reinitialization -*************************************************************************** -Mesh spacing : 0.347674 (Bohr) -=================================================================== - Self Consistent Field (SCF#10) -=================================================================== -Iteration Free Energy (Ha/atom) SCF Error Timing (sec) -1 -3.2467719344E+00 3.193E-03 0.790 -2 -3.2467723794E+00 2.269E-03 0.732 -3 -3.2467724344E+00 2.993E-04 0.739 -4 -3.2467724528E+00 7.157E-05 0.718 -5 -3.2467724542E+00 4.139E-05 0.711 -6 -3.2467724550E+00 2.192E-05 0.723 -7 -3.2467724553E+00 5.147E-06 0.711 -8 -3.2467724553E+00 3.316E-06 0.691 -9 -3.2467724552E+00 1.055E-06 0.685 -10 -3.2467724548E+00 5.244E-07 0.670 -11 -3.2467724558E+00 2.955E-07 0.657 -Total number of SCF: 11 -==================================================================== - Energy and force calculation -==================================================================== -Free energy per atom : -3.2467724558E+00 (Ha/atom) -Total free energy : -1.1688380841E+02 (Ha) -Band structure energy : -4.0501270406E+00 (Ha) -Exchange correlation energy : -4.7104011769E+01 (Ha) -Self and correction energy : -1.8563823969E+02 (Ha) --Entropy*kb*T : -3.2428471211E-02 (Ha) -Fermi level : 1.2889888772E-01 (Ha) -RMS force : 1.8503718981E-02 (Ha/Bohr) -Maximum force : 4.1742026028E-02 (Ha/Bohr) -Time for force calculation : 0.087 (sec) -Pressure : 1.3179440250E+01 (GPa) -Maximum stress : 1.5563529418E+01 (GPa) -Time for stress calculation : 0.214 (sec) -MD step time : 8.366 (sec) -*************************************************************************** - Timing info -*************************************************************************** -Total walltime : 96.451 sec -___________________________________________________________________________ - -*************************************************************************** -* Material Physics & Mechanics Group, Georgia Tech * -* PI: Phanish Suryanarayana * -* List of contributors: See the documentation * -* Citation: See README.md or the documentation for details * -* Acknowledgements: U.S. DOE SC (DE-SC0019410), U.S. DOE NNSA (ASC) * -* {Preliminary developments: U.S. NSF (1333500,1663244,1553212)} * -*************************************************************************** - diff --git a/tests/README.md b/tests/README.md index 6ed07262..5a0b305b 100644 --- a/tests/README.md +++ b/tests/README.md @@ -49,7 +49,7 @@ The systems in the testing suites are classified with a set of tags which descri * SCF Mixing and preconditioner: `potmix`,`denmix`,`kerker`. * Calculation type: `scf`,`relax_atom`,`relax_cell`,`relax_full`,`md`. * Relaxation type: `nlcg`,`lbfgs`,`fire`. - * MD type: `nvtnh`,`nvkg`,`nve`,`npt`. + * MD type: `nvtnh`,`nvkg`,`nve`,`nptnh`,`nptnp`,`nph`. * K-point sampling: `gamma`,`kpt`. * Spin polarization: `spin`,`SOC`. * Methods: `highT`,`SQ3`. diff --git a/tests/SPARC_testing_script.py b/tests/SPARC_testing_script.py index 2bf461fb..2470a8c6 100644 --- a/tests/SPARC_testing_script.py +++ b/tests/SPARC_testing_script.py @@ -17,7 +17,7 @@ npbs = 10 # By default (number of script files the tests are distributed to) launch_cluster_extension = ".sbatch" # extension of the file used to launch the jobs on the cluster by default it is .sbatch command_launch_extension = "sbatch" # Command to launch the script to ask for resources on the cluster (example: qsub launch.pbs) -MPI_command = "mpirun -np 48" # MPI command to run the executable on the given cluster +MPI_command = "srun -n 48" # MPI command to run the executable on the given cluster @@ -202,37 +202,42 @@ ################################################################################################################## SYSTEMS["systemname"].append('Al18Si18_NPTNH') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_nptnh']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Al16Si16_NPTNH_restart') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_nptnh']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ SYSTEMS["systemname"].append('Al18Si18_NPTNH_lat23') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_nptnh']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################ -SYSTEMS["systemname"].append('Al18Si18_NPTNP') +SYSTEMS["systemname"].append('Al16Si16_NPTNP_restart') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_nptnp']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) -################################################################################################################ -SYSTEMS["systemname"].append('Al16Si16_NPTNP_restart') +################################################################################################################## +SYSTEMS["systemname"].append('Al18C2_NPTNP_aeqb_ortho_c') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_nptnp']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('Al18C2_NPTNP_aeqb_c') +SYSTEMS["systemname"].append('Al18C2_NPTNP_full_flex') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_nptnp']) +SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +################################################################################################################ +SYSTEMS["systemname"].append('Al16Si16_NPH_restart') +SYSTEMS["directory"].append("./") +SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_nph']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('Al18C2_NPTNP_onlyc') +SYSTEMS["systemname"].append('Al18C2_NPH_full_flex') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga', 'orth', 'md_npt']) +SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'md_nph']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Au_wire_d3') @@ -252,7 +257,7 @@ ################################################################################################################## SYSTEMS["systemname"].append('C_HSE_aux') SYSTEMS["directory"].append("./xc/exx_tests/") -SYSTEMS["Tags"].append(['bulk', 'HSE','gamma' 'nonorth','smear_fd','potmix']) +SYSTEMS["Tags"].append(['bulk', 'HSE', 'gamma', 'nonorth', 'smear_fd', 'potmix']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Fe2_spin_gamma_ortho_vdWDF1') @@ -272,7 +277,7 @@ ################################################################################################################ SYSTEMS["systemname"].append('NaCl_PBE0') SYSTEMS["directory"].append("./xc/exx_tests/") -SYSTEMS["Tags"].append(['bulk', 'PBE0','gamma' 'nonorth','smear_fd']) +SYSTEMS["Tags"].append(['bulk', 'PBE0', 'gamma', 'nonorth', 'smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('O2_spin_HSE') @@ -282,12 +287,12 @@ ################################################################################################################ SYSTEMS["systemname"].append('PtAu_SOC') SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'SOC','kpt' 'nonorth','smear_gauss']) +SYSTEMS["Tags"].append(['bulk', 'SOC', 'kpt', 'nonorth', 'smear_gauss']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si2_kpt_PBE0') SYSTEMS["directory"].append("./xc/exx_tests/") -SYSTEMS["Tags"].append(['bulk', 'PBE0','kpt' 'nonorth','smear_fd']) +SYSTEMS["Tags"].append(['bulk', 'PBE0', 'kpt', 'nonorth', 'smear_fd']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Si4_kpt_vdWDF1') @@ -541,10 +546,10 @@ SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix']) SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('WSe2_cyclix_mlff') -SYSTEMS["directory"].append("./mlff/") -SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix']) -SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +#SYSTEMS["systemname"].append('WSe2_cyclix_mlff') +#SYSTEMS["directory"].append("./mlff/") +#SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix']) +#SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('MoO3_hubbard') SYSTEMS["directory"].append("./") @@ -556,10 +561,10 @@ SYSTEMS["Tags"].append(['bulk', 'gga','spin','kpt','nonorth','hubbard']) SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## -SYSTEMS["systemname"].append('TiCrO4_kpt_hubbard') -SYSTEMS["directory"].append("./") -SYSTEMS["Tags"].append(['bulk', 'gga','orth','kpt','hubbard']) -SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) +#SYSTEMS["systemname"].append('TiCrO4_kpt_hubbard') +#SYSTEMS["directory"].append("./") +#SYSTEMS["Tags"].append(['bulk', 'gga','orth','kpt','hubbard']) +#SYSTEMS["Tols"].append([tols["E_tol"], tols["F_tol"], tols["stress_tol"]]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%) ################################################################################################################## SYSTEMS["systemname"].append('Al_pr_relax_comp') SYSTEMS["directory"].append("./") @@ -688,7 +693,7 @@ def launchsystems(systems, dirs_sys, memcheck, procs_nodes_cluster, ismempbs, if # os.system("cp *.psp8 temp_run") if ismlff_copy[countx] == True: os.system("cp ./high_accuracy/MLFF* ./temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart" or syst == "Al16Si16_NPH_restart": os.system("cp ./standard/*.restart ./temp_run") if ifVHQ == False: os.system("cp ./standard/*.inpt ./temp_run") @@ -696,7 +701,7 @@ def launchsystems(systems, dirs_sys, memcheck, procs_nodes_cluster, ismempbs, if # os.system("cp *.psp8 temp_run") if ismlff_copy[countx] == True: os.system("cp ./standard/MLFF* ./temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart" or syst == "Al16Si16_NPH_restart": os.system("cp ./standard/*.restart ./temp_run") else: os.mkdir("temp_run") @@ -707,7 +712,7 @@ def launchsystems(systems, dirs_sys, memcheck, procs_nodes_cluster, ismempbs, if # os.system("cp *.psp8 temp_run") if ismlff_copy[countx] == True: os.system("cp ./high_accuracy/MLFF* ./temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart" or syst == "Al16Si16_NPH_restart": os.system("cp ./standard/*.restart ./temp_run") if ifVHQ == False: os.system("cp ./standard/*.inpt ./temp_run") @@ -715,7 +720,7 @@ def launchsystems(systems, dirs_sys, memcheck, procs_nodes_cluster, ismempbs, if # os.system("cp *.psp8 temp_run") if ismlff_copy[countx] == True: os.system("cp ./standard/MLFF* ./temp_run") - if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart": + if syst == "Al16Si16_NPTNH_restart" or syst == "Al16Si16_NPTNP_restart" or syst == "Al16Si16_NPH_restart": os.system("cp ./standard/*.restart ./temp_run") else: if os.path.isdir("temp_run1"): @@ -889,7 +894,6 @@ def isfinished(syst, dirs_sys, isorientsys): return True else: return False - f_out.close() else: return False else: @@ -904,7 +908,6 @@ def isfinished(syst, dirs_sys, isorientsys): return True else: return False - f_out.close() else: return False @@ -2523,7 +2526,11 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): text1="Memory leak check valgrind: "+"\n"+"Total memory lost: "+str(memlost)+" Bytes \n" if len(info_run["energy"]) != len(info_ref["energy"]): test_status.append("failed") - text = "System name: "+systems[i]+"\n"+"different number of MD iterations from the hence failed!" + text = "System name: "+systems[i]+"\n"+"different number of MD iterations from reference hence failed!" + texttoprint.append(text) + Error_message_global.append("MD iteration count mismatch with reference") + Warning_message_global.append("") + else: E_ref = info_ref["energy"] E_run = info_run["energy"] @@ -3159,7 +3166,7 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): elif ("relax_total_nlcg" in tags_sys[i]) or ("relax_total_lbfgs" in tags_sys[i]) or ("relax_total_fire" in tags_sys[i]): singlept.append(False) Type.append("relax_total") - elif ("md_nve" in tags_sys[i]) or ("md_nvtnh" in tags_sys[i]) or ("md_nvkg" in tags_sys[i]) or ("md_npt" in tags_sys[i]): + elif ("md_nve" in tags_sys[i]) or ("md_nvtnh" in tags_sys[i]) or ("md_nvkg" in tags_sys[i]) or ("md_nptnh" in tags_sys[i]) or ("md_nptnp" in tags_sys[i]) or ("md_nph" in tags_sys[i]): singlept.append(False) Type.append("MD") else: @@ -3267,7 +3274,6 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): # isorient_temp.remove(isorient_temp[j]) temp = False break - time.sleep(0.1) time.sleep(0.1) print('\n') @@ -3354,6 +3360,8 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): count_run=0 data_info={} sys_which_ran_idx=[] + if len(systems) == 0: + sys.exit("No systems found matching the specified tags/names. Please check your input and try again.\n") try: os.chdir(home_directory) temp=getInfo(systems[0], dirs_sys[0], singlept[0],Type[0],False,memcheck[0],ismempbs,isspin[0],ifVHQ,isorient[0],tols_sys[0]) @@ -3445,3 +3453,4 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient): if failtests > 0: raise Exception(str(failtests) + " out of "+str(passtests+failtests) +" failed") +