22_Ti_12_2.0_2.8_pbe_n_v1.0.psp8

Ti    ONCVPSP-4.0.1  r_core=   2.80924   2.22468   1.98567
     22.0000     12.0000      220318    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  2.50000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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     5  4.0000000000000E-02  3.7372336157007E+01 -1.6404061179591E+01 -4.0335912856979E+02  5.0307844431362E+02  1.2252702326254E+04
     6  5.0000000000000E-02  3.7188216519547E+01 -2.0410466974109E+01 -3.9771997641906E+02  6.2430120770122E+02  1.1982264034000E+04
     7  6.0000000000000E-02  3.6964334868093E+01 -2.4354467563323E+01 -3.9088306955083E+02  7.4253506047124E+02  1.1655235467098E+04
     8  7.0000000000000E-02  3.6701374620865E+01 -2.8224244195758E+01 -3.8288109367440E+02  8.5722411882089E+02  1.1273677803804E+04
     9  8.0000000000000E-02  3.6400135657553E+01 -3.2008332413320E+01 -3.7375218455404E+02  9.6783481764612E+02  1.0839990596463E+04
    10  9.0000000000000E-02  3.6061530507738E+01 -3.5695675380454E+01 -3.6353968825990E+02  1.0738591921484E+03  1.0356891518725E+04
    11  1.0000000000000E-01  3.5686580018550E+01 -3.9275674654886E+01 -3.5229188956232E+02  1.1748179640122E+03  9.8273964112822E+03
    12  1.1000000000000E-01  3.5276408528705E+01 -4.2738238091566E+01 -3.4006171053743E+02  1.2702634090823E+03  9.2547963250066E+03
    13  1.2000000000000E-01  3.4832238579038E+01 -4.6073824593141E+01 -3.2690638166978E+02  1.3597819870265E+03  8.6426326804245E+03
    14  1.3000000000000E-01  3.4355385192402E+01 -4.9273485444241E+01 -3.1288708793775E+02  1.4429967123046E+03  7.9946704840126E+03
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   449  4.4800000000000E+00  1.9523278586510E-02  1.9523644949825E-02  0.0000000000000E+00
   450  4.4900000000000E+00  1.9290890918436E-02  1.9291252300391E-02  0.0000000000000E+00
   451  4.5000000000000E+00  1.9061112608026E-02  1.9061469082169E-02  0.0000000000000E+00
   452  4.5100000000000E+00  1.8833917877916E-02  1.8834269516596E-02  0.0000000000000E+00
   453  4.5200000000000E+00  1.8609281135123E-02  1.8609628009510E-02  0.0000000000000E+00
   454  4.5300000000000E+00  1.8387176970808E-02  1.8387519150916E-02  0.0000000000000E+00
   455  4.5400000000000E+00  1.8167580160038E-02  1.8167917714745E-02  0.0000000000000E+00
   456  4.5500000000000E+00  1.7950465661535E-02  1.7950798658606E-02  0.0000000000000E+00
   457  4.5600000000000E+00  1.7735808617432E-02  1.7736137123539E-02  0.0000000000000E+00
   458  4.5700000000000E+00  1.7523584353013E-02  1.7523908433750E-02  0.0000000000000E+00
   459  4.5800000000000E+00  1.7313768376448E-02  1.7314088096357E-02  0.0000000000000E+00
   460  4.5900000000000E+00  1.7106336378521E-02  1.7106651801107E-02  0.0000000000000E+00
   461  4.6000000000000E+00  1.6901264232350E-02  1.6901575420100E-02  0.0000000000000E+00
   462  4.6100000000000E+00  1.6698527993096E-02  1.6698835007500E-02  0.0000000000000E+00
   463  4.6200000000000E+00  1.6498103897663E-02  1.6498406799227E-02  0.0000000000000E+00
   464  4.6300000000000E+00  1.6299968364389E-02  1.6300267212657E-02  0.0000000000000E+00
   465  4.6400000000000E+00  1.6104097992722E-02  1.6104392846290E-02  0.0000000000000E+00
   466  4.6500000000000E+00  1.5910469562891E-02  1.5910760479427E-02  0.0000000000000E+00
   467  4.6600000000000E+00  1.5719060035561E-02  1.5719347071818E-02  0.0000000000000E+00
   468  4.6700000000000E+00  1.5529846551477E-02  1.5530129763310E-02  0.0000000000000E+00
   469  4.6800000000000E+00  1.5342806431094E-02  1.5343085873478E-02  0.0000000000000E+00
   470  4.6900000000000E+00  1.5157917174200E-02  1.5158192901243E-02  0.0000000000000E+00
   471  4.7000000000000E+00  1.4975156459518E-02  1.4975428524475E-02  0.0000000000000E+00
   472  4.7100000000000E+00  1.4794502144301E-02  1.4794770599594E-02  0.0000000000000E+00
   473  4.7200000000000E+00  1.4615932263912E-02  1.4616197161140E-02  0.0000000000000E+00
   474  4.7300000000000E+00  1.4439425031391E-02  1.4439686421344E-02  0.0000000000000E+00
   475  4.7400000000000E+00  1.4264958837005E-02  1.4265216769680E-02  0.0000000000000E+00
   476  4.7500000000000E+00  1.4092512247787E-02  1.4092766772404E-02  0.0000000000000E+00
   477  4.7600000000000E+00  1.3922064007065E-02  1.3922315172074E-02  0.0000000000000E+00
   478  4.7700000000000E+00  1.3753593033968E-02  1.3753840887067E-02  0.0000000000000E+00
   479  4.7800000000000E+00  1.3587078422926E-02  1.3587323011074E-02  0.0000000000000E+00
   480  4.7900000000000E+00  1.3422499443151E-02  1.3422740812578E-02  0.0000000000000E+00
   481  4.8000000000000E+00  1.3259835538109E-02  1.3260073734330E-02  0.0000000000000E+00
   482  4.8100000000000E+00  1.3099066324970E-02  1.3099301392798E-02  0.0000000000000E+00
   483  4.8200000000000E+00  1.2940171594056E-02  1.2940403577611E-02  0.0000000000000E+00
   484  4.8300000000000E+00  1.2783131308262E-02  1.2783360250986E-02  0.0000000000000E+00
   485  4.8400000000000E+00  1.2627925602472E-02  1.2628151547140E-02  0.0000000000000E+00
   486  4.8500000000000E+00  1.2474534782958E-02  1.2474757771687E-02  0.0000000000000E+00
   487  4.8600000000000E+00  1.2322939326768E-02  1.2323159401030E-02  0.0000000000000E+00
   488  4.8700000000000E+00  1.2173119881096E-02  1.2173337081729E-02  0.0000000000000E+00
   489  4.8800000000000E+00  1.2025057262642E-02  1.2025271629859E-02  0.0000000000000E+00
   490  4.8900000000000E+00  1.1878732456959E-02  1.1878944030360E-02  0.0000000000000E+00
   491  4.9000000000000E+00  1.1734126617783E-02  1.1734335436366E-02  0.0000000000000E+00
   492  4.9100000000000E+00  1.1591221066358E-02  1.1591427168527E-02  0.0000000000000E+00
   493  4.9200000000000E+00  1.1449997290739E-02  1.1450200714314E-02  0.0000000000000E+00
   494  4.9300000000000E+00  1.1310436945088E-02  1.1310637727316E-02  0.0000000000000E+00
   495  4.9400000000000E+00  1.1172521848956E-02  1.1172720026521E-02  0.0000000000000E+00
   496  4.9500000000000E+00  1.1036233986556E-02  1.1036429595587E-02  0.0000000000000E+00
   497  4.9600000000000E+00  1.0901555506020E-02  1.0901748582099E-02  0.0000000000000E+00
   498  4.9700000000000E+00  1.0768468718644E-02  1.0768659296819E-02  0.0000000000000E+00
   499  4.9800000000000E+00  1.0636956098127E-02  1.0637144212918E-02  0.0000000000000E+00
   500  4.9900000000000E+00  1.0507000279794E-02  1.0507185965200E-02  0.0000000000000E+00
   501  5.0000000000000E+00  1.0378584059807E-02  1.0378767349320E-02  0.0000000000000E+00
   502  5.0100000000000E+00  1.0251690394373E-02  1.0251871320980E-02  0.0000000000000E+00
   503  5.0200000000000E+00  1.0126302398933E-02  1.0126480995129E-02  0.0000000000000E+00
   504  5.0300000000000E+00  1.0002403347343E-02  1.0002579645138E-02  0.0000000000000E+00
   505  5.0400000000000E+00  9.8799766710516E-03  9.8801507019770E-03  0.0000000000000E+00
   506  5.0500000000000E+00  9.7590059582580E-03  9.7591777533752E-03  0.0000000000000E+00
   507  5.0600000000000E+00  9.6394749530680E-03  9.6396445429764E-03  0.0000000000000E+00
   508  5.0700000000000E+00  9.5213675546380E-03  9.5215349694823E-03  0.0000000000000E+00
   509  5.0800000000000E+00  9.4046678163109E-03  9.4048330857887E-03  0.0000000000000E+00
   510  5.0900000000000E+00  9.2893599447435E-03  9.2895230981122E-03  0.0000000000000E+00
   511  5.1000000000000E+00  9.1754282990257E-03  9.1755893651099E-03  0.0000000000000E+00
   512  5.1100000000000E+00  9.0628573897919E-03  9.0630163969903E-03  0.0000000000000E+00
   513  5.1200000000000E+00  8.9516318783245E-03  8.9517888546166E-03  0.0000000000000E+00
   514  5.1300000000000E+00  8.8417365756503E-03  8.8418915486035E-03  0.0000000000000E+00
   515  5.1400000000000E+00  8.7331564416300E-03  8.7333094384061E-03  0.0000000000000E+00
   516  5.1500000000000E+00  8.6258765840409E-03  8.6260276314025E-03  0.0000000000000E+00
   517  5.1600000000000E+00  8.5198822576529E-03  8.5200313819698E-03  0.0000000000000E+00
   518  5.1700000000000E+00  8.4151588632981E-03  8.4153060905540E-03  0.0000000000000E+00
   519  5.1800000000000E+00  8.3116919469359E-03  8.3118373027340E-03  0.0000000000000E+00
   520  5.1900000000000E+00  8.2094671987105E-03  8.2096107082800E-03  0.0000000000000E+00
   521  5.2000000000000E+00  8.1084704520046E-03  8.1086121402065E-03  0.0000000000000E+00
   522  5.2100000000000E+00  8.0086876824876E-03  8.0088275738206E-03  0.0000000000000E+00
   523  5.2200000000000E+00  7.9101050071589E-03  7.9102431257651E-03  0.0000000000000E+00
   524  5.2300000000000E+00  7.8127086833866E-03  7.8128450530573E-03  0.0000000000000E+00
   525  5.2400000000000E+00  7.7164851079427E-03  7.7166197521239E-03  0.0000000000000E+00
   526  5.2500000000000E+00  7.6214208160337E-03  7.6215537578316E-03  0.0000000000000E+00
   527  5.2600000000000E+00  7.5275024803277E-03  7.5276337425139E-03  0.0000000000000E+00
   528  5.2700000000000E+00  7.4347169099783E-03  7.4348465149955E-03  0.0000000000000E+00
   529  5.2800000000000E+00  7.3430510496453E-03  7.3431790196120E-03  0.0000000000000E+00
   530  5.2900000000000E+00  7.2524919785124E-03  7.2526183352283E-03  0.0000000000000E+00
   531  5.3000000000000E+00  7.1630269093024E-03  7.1631516742534E-03  0.0000000000000E+00
   532  5.3100000000000E+00  7.0746431872903E-03  7.0747663816533E-03  0.0000000000000E+00
   533  5.3200000000000E+00  6.9873282893137E-03  6.9874499339617E-03  0.0000000000000E+00
   534  5.3300000000000E+00  6.9010698227822E-03  6.9011899382887E-03  0.0000000000000E+00
   535  5.3400000000000E+00  6.8158555246844E-03  6.8159741313284E-03  0.0000000000000E+00
   536  5.3500000000000E+00  6.7316732605942E-03  6.7317903783647E-03  0.0000000000000E+00
   537  5.3600000000000E+00  6.6485110236754E-03  6.6486266722759E-03  0.0000000000000E+00
   538  5.3700000000000E+00  6.5663569336860E-03  6.5664711325389E-03  0.0000000000000E+00
   539  5.3800000000000E+00  6.4851992359814E-03  6.4853120042326E-03  0.0000000000000E+00
   540  5.3900000000000E+00  6.4050263005173E-03  6.4051376570401E-03  0.0000000000000E+00
   541  5.4000000000000E+00  6.3258266208528E-03  6.3259365842526E-03  0.0000000000000E+00
   542  5.4100000000000E+00  6.2475888131527E-03  6.2476974017708E-03  0.0000000000000E+00
   543  5.4200000000000E+00  6.1703016151908E-03  6.1704088471086E-03  0.0000000000000E+00
   544  5.4300000000000E+00  6.0939538853533E-03  6.0940597783965E-03  0.0000000000000E+00
   545  5.4400000000000E+00  6.0185346016430E-03  6.0186391733852E-03  0.0000000000000E+00
   546  5.4500000000000E+00  5.9440328606840E-03  5.9441361284508E-03  0.0000000000000E+00
   547  5.4600000000000E+00  5.8704378767280E-03  5.8705398576008E-03  0.0000000000000E+00
   548  5.4700000000000E+00  5.7977389806615E-03  5.7978396914812E-03  0.0000000000000E+00
   549  5.4800000000000E+00  5.7259256190142E-03  5.7260250763850E-03  0.0000000000000E+00
   550  5.4900000000000E+00  5.6549873529696E-03  5.6550855732626E-03  0.0000000000000E+00
   551  5.5000000000000E+00  5.5849138573773E-03  5.5850108567338E-03  0.0000000000000E+00
   552  5.5100000000000E+00  5.5156949197663E-03  5.5157907141018E-03  0.0000000000000E+00
   553  5.5200000000000E+00  5.4473204393621E-03  5.4474150443694E-03  0.0000000000000E+00
   554  5.5300000000000E+00  5.3797804261049E-03  5.3798738572574E-03  0.0000000000000E+00
   555  5.5400000000000E+00  5.3130649996702E-03  5.3131572722257E-03  0.0000000000000E+00
   556  5.5500000000000E+00  5.2471643884930E-03  5.2472555174966E-03  0.0000000000000E+00
   557  5.5600000000000E+00  5.1820689287943E-03  5.1821589290817E-03  0.0000000000000E+00
   558  5.5700000000000E+00  5.1177690636100E-03  5.1178579498108E-03  0.0000000000000E+00
   559  5.5800000000000E+00  5.0542553418236E-03  5.0543431283642E-03  0.0000000000000E+00
   560  5.5900000000000E+00  4.9915184172019E-03  4.9916051183087E-03  0.0000000000000E+00
   561  5.6000000000000E+00  4.9295490474343E-03  4.9296346771369E-03  0.0000000000000E+00
   562  5.6100000000000E+00  4.8683380931749E-03  4.8684226653088E-03  0.0000000000000E+00
   563  5.6200000000000E+00  4.8078765170890E-03  4.8079600452985E-03  0.0000000000000E+00
   564  5.6300000000000E+00  4.7481553829032E-03  4.7482378806446E-03  0.0000000000000E+00
   565  5.6400000000000E+00  4.6891658544588E-03  4.6892473350029E-03  0.0000000000000E+00
   566  5.6500000000000E+00  4.6308991947701E-03  4.6309796712050E-03  0.0000000000000E+00
   567  5.6600000000000E+00  4.5733467650860E-03  4.5734262503201E-03  0.0000000000000E+00
   568  5.6700000000000E+00  4.5165000239566E-03  4.5165785307211E-03  0.0000000000000E+00
   569  5.6800000000000E+00  4.4603505263031E-03  4.4604280671546E-03  0.0000000000000E+00
   570  5.6900000000000E+00  4.4048899224934E-03  4.4049665098166E-03  0.0000000000000E+00
   571  5.7000000000000E+00  4.3501099574212E-03  4.3501856034315E-03  0.0000000000000E+00
   572  5.7100000000000E+00  4.2960024695902E-03  4.2960771863359E-03  0.0000000000000E+00
   573  5.7200000000000E+00  4.2425593902027E-03  4.2426331895681E-03  0.0000000000000E+00
   574  5.7300000000000E+00  4.1897727422538E-03  4.1898456359610E-03  0.0000000000000E+00
   575  5.7400000000000E+00  4.1376346396294E-03  4.1377066392411E-03  0.0000000000000E+00
   576  5.7500000000000E+00  4.0861372862098E-03  4.0862084031315E-03  0.0000000000000E+00
   577  5.7600000000000E+00  4.0352729749785E-03  4.0353432204608E-03  0.0000000000000E+00
   578  5.7700000000000E+00  3.9850340871357E-03  3.9851034722768E-03  0.0000000000000E+00
   579  5.7800000000000E+00  3.9354130912171E-03  3.9354816269647E-03  0.0000000000000E+00
   580  5.7900000000000E+00  3.8864025422183E-03  3.8864702393719E-03  0.0000000000000E+00
   581  5.8000000000000E+00  3.8379950807240E-03  3.8380619499375E-03  0.0000000000000E+00
   582  5.8100000000000E+00  3.7901834320432E-03  3.7902494838265E-03  0.0000000000000E+00
   583  5.8200000000000E+00  3.7429604053491E-03  3.7430256500704E-03  0.0000000000000E+00
   584  5.8300000000000E+00  3.6963188928253E-03  3.6963833407132E-03  0.0000000000000E+00
   585  5.8400000000000E+00  3.6502518688171E-03  3.6503155299628E-03  0.0000000000000E+00
   586  5.8500000000000E+00  3.6047523889885E-03  3.6048152733474E-03  0.0000000000000E+00
   587  5.8600000000000E+00  3.5598135894846E-03  3.5598757068787E-03  0.0000000000000E+00
   588  5.8700000000000E+00  3.5154286861006E-03  3.5154900462201E-03  0.0000000000000E+00
   589  5.8800000000000E+00  3.4715909734552E-03  3.4716515858607E-03  0.0000000000000E+00
   590  5.8900000000000E+00  3.4282938241709E-03  3.4283536982951E-03  0.0000000000000E+00
   591  5.9000000000000E+00  3.3855306880596E-03  3.3855898332092E-03  0.0000000000000E+00
   592  5.9100000000000E+00  3.3432950913144E-03  3.3433535166719E-03  0.0000000000000E+00
   593  5.9200000000000E+00  3.3015806357065E-03  3.3016383503321E-03  0.0000000000000E+00
   594  5.9300000000000E+00  3.2603809977889E-03  3.2604380106221E-03  0.0000000000000E+00
   595  5.9400000000000E+00  3.2196899281061E-03  3.2197462479676E-03  0.0000000000000E+00
   596  5.9500000000000E+00  3.1795012504086E-03  3.1795568860018E-03  0.0000000000000E+00
   597  5.9600000000000E+00  3.1398088608744E-03  3.1398638207874E-03  0.0000000000000E+00
   598  5.9700000000000E+00  3.1006067273365E-03  3.1006610200435E-03  0.0000000000000E+00
   599  5.9800000000000E+00  3.0618888885163E-03  3.0619425223793E-03  0.0000000000000E+00
   600  5.9900000000000E+00  3.0236494532621E-03  3.0237024365324E-03  0.0000000000000E+00
<INPUT>
#
#ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
#scalar-relativistic version 4.0.1 06/04/2019
#
#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 utilizing these pseudopotentials.
#
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Ti 22.00    3    4       4      psp8
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2    2.00
    4    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.80000  -2.30174    4    8   4.00000
    1   2.22160  -1.42811    4    8   6.98936
    2   1.97651  -0.15651    4    8   7.54477
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.62510      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.13758
    1    2   2.00000
    2    2   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   2.50000   1.40000
#
# 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
</INPUT>

<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):  23 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  26 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.32 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.30 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>