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5756 lines (5750 loc) · 295 KB
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<UPF version="2.0.1">
<PP_INFO>
# *********************************************************************************************** #
# Copyright (c) 2022 Material Physics & Mechanics Group, Georgia Tech #
# Distributed under GNU General Public License 3 (GPL) (https://www.gnu.org/licenses/) #
# Mostafa Faghih Shojaei, John E. Pask, Andrew J. Medford, and Phanish Suryanarayana. #
# "Soft and transferable pseudopotentials from multi-objective optimization." #
# Computer Physics Communications 283 (2023): 108594. (https://doi.org/10.1016/j.cpc.2022.108594) #
# Acknowledgment: U.S. Department of Energy (DOE), Office of Science (SC): DE-SC0019410 #
# *********************************************************************************************** #
# Ecut (1e-3 Ha/atom accuracy): 13 Ha #
# Ecut (1e-4 Ha/atom accuracy): 16 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.42 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.38 Bohr #
# These are estimates. Actual spacing should always be determined by refining the mesh #
# (or equivalently increasing Ecut) until desired error is achieved. #
# *********************************************************************************************** #
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann
The code is available through a link at URL www.mat-simresearch.com.
Documentation with the package provides a full discription of the
input data below.
While it is not required under the terms of the GNU GPL, it is
suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013)
in any publication using these pseudopotentials.
<PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Re 75.00 10 4 4 upf
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 10.00
4 0 2.00
4 1 6.00
4 2 10.00
4 3 14.00
5 0 2.00
5 1 6.00
5 2 5.00
6 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
3
#
# l, rc, ep, ncon, nbas, qcut
0 2.40000 -3.13294 4 7 6.60840
1 2.58033 -1.72761 4 7 5.36747
2 2.59000 -0.19723 4 9 5.48864
3 2.47855 0.15000 4 7 9.88498
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 2.40000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.91452
1 2 2.00000
2 2 1.80000
3 2 2.90000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 4.00000 1.44000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER
generated="Generated using ONCVPSP code by D. R. Hamann"
author="anonymous"
date="220820"
comment=""
element="Re"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
core_correction="T"
functional="PBE"
z_valence=" 15.00"
total_psenergy=" -1.59621554799E+02"
rho_cutoff=" 1.37100000000E+01"
l_max="3"
l_local="-1"
mesh_size=" 1372"
number_of_wfc="4"
number_of_proj="8"/>
<PP_MESH>
<PP_R type="real" size="1372" columns="8">
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0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500
0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300
0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100
0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900
0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700
0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500
0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300
0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100
0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900
0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700
0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500
0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300
1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100
1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900
1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700
1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500
1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300
1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100
1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900
1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700
1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500
1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300
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2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500
2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300
2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100
2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900
2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700
2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500
2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300
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2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700
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2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300
3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 3.1100
3.1200 3.1300 3.1400 3.1500 3.1600 3.1700 3.1800 3.1900
3.2000 3.2100 3.2200 3.2300 3.2400 3.2500 3.2600 3.2700
3.2800 3.2900 3.3000 3.3100 3.3200 3.3300 3.3400 3.3500
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5.2000 5.2100 5.2200 5.2300 5.2400 5.2500 5.2600 5.2700
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6.1600 6.1700 6.1800 6.1900 6.2000 6.2100 6.2200 6.2300
6.2400 6.2500 6.2600 6.2700 6.2800 6.2900 6.3000 6.3100
6.3200 6.3300 6.3400 6.3500 6.3600 6.3700 6.3800 6.3900
6.4000 6.4100 6.4200 6.4300 6.4400 6.4500 6.4600 6.4700
6.4800 6.4900 6.5000 6.5100 6.5200 6.5300 6.5400 6.5500
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6.6400 6.6500 6.6600 6.6700 6.6800 6.6900 6.7000 6.7100
6.7200 6.7300 6.7400 6.7500 6.7600 6.7700 6.7800 6.7900
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7.2000 7.2100 7.2200 7.2300 7.2400 7.2500 7.2600 7.2700
7.2800 7.2900 7.3000 7.3100 7.3200 7.3300 7.3400 7.3500
7.3600 7.3700 7.3800 7.3900 7.4000 7.4100 7.4200 7.4300
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7.5200 7.5300 7.5400 7.5500 7.5600 7.5700 7.5800 7.5900
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7.9200 7.9300 7.9400 7.9500 7.9600 7.9700 7.9800 7.9900
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8.1600 8.1700 8.1800 8.1900 8.2000 8.2100 8.2200 8.2300
8.2400 8.2500 8.2600 8.2700 8.2800 8.2900 8.3000 8.3100
8.3200 8.3300 8.3400 8.3500 8.3600 8.3700 8.3800 8.3900
8.4000 8.4100 8.4200 8.4300 8.4400 8.4500 8.4600 8.4700
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