26_Fe_16_2.0_2.5_pbe_n_v1.0.psp8

Fe    ONCVPSP-4.0.1  r_core=   2.02252   2.50854   2.49358
     26.0000     16.0000      210714    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  3.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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     8  7.0000000000000E-02  7.6894872429063E+01 -5.9467671769985E+01 -8.0647790798705E+02  1.8161716520345E+03  2.3873456439242E+04
     9  8.0000000000000E-02  7.6260184384537E+01 -6.7437700497421E+01 -7.8713746543924E+02  2.0503768554347E+03  2.2949552070029E+04
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    11  1.0000000000000E-01  7.4756887015705E+01 -8.2740454200596E+01 -7.4167719737648E+02  2.4884574930952E+03  2.0792716439024E+04
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    14  1.3000000000000E-01  7.1952793777907E+01 -1.0378154008112E+02 -6.5822483048977E+02  3.0555033792003E+03  1.6890292110842E+04
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   456  4.5500000000000E+00  1.1024331071883E-02  1.1024871772997E-02  0.0000000000000E+00
   457  4.5600000000000E+00  1.0868939662265E-02  1.0869471984736E-02  0.0000000000000E+00
   458  4.5700000000000E+00  1.0715737505589E-02  1.0716261585247E-02  0.0000000000000E+00
   459  4.5800000000000E+00  1.0564693957852E-02  1.0565209928199E-02  0.0000000000000E+00
   460  4.5900000000000E+00  1.0415778793933E-02  1.0416286786190E-02  0.0000000000000E+00
   461  4.6000000000000E+00  1.0268962202188E-02  1.0269462345333E-02  0.0000000000000E+00
   462  4.6100000000000E+00  1.0124214779102E-02  1.0124707199914E-02  0.0000000000000E+00
   463  4.6200000000000E+00  9.9815075240086E-03  9.9819923471050E-03  0.0000000000000E+00
   464  4.6300000000000E+00  9.8408118338670E-03  9.8412891817434E-03  0.0000000000000E+00
   465  4.6400000000000E+00  9.7020994981031E-03  9.7025694911717E-03  0.0000000000000E+00
   466  4.6500000000000E+00  9.5653426935113E-03  9.5658054501386E-03  0.0000000000000E+00
   467  4.6600000000000E+00  9.4305139792159E-03  9.4309696157592E-03  0.0000000000000E+00
   468  4.6700000000000E+00  9.2975862916919E-03  9.2980349225358E-03  0.0000000000000E+00
   469  4.6800000000000E+00  9.1665329398446E-03  9.1669746774364E-03  0.0000000000000E+00
   470  4.6900000000000E+00  9.0373276001470E-03  9.0377625550315E-03  0.0000000000000E+00
   471  4.7000000000000E+00  8.9099443118354E-03  8.9103725926887E-03  0.0000000000000E+00
   472  4.7100000000000E+00  8.7843574721601E-03  8.7847791858237E-03  0.0000000000000E+00
   473  4.7200000000000E+00  8.6605418316946E-03  8.6609570832077E-03  0.0000000000000E+00
   474  4.7300000000000E+00  8.5384724896982E-03  8.5388813823301E-03  0.0000000000000E+00
   475  4.7400000000000E+00  8.4181248895348E-03  8.4185275248166E-03  0.0000000000000E+00
   476  4.7500000000000E+00  8.2994748141454E-03  8.2998712919010E-03  0.0000000000000E+00
   477  4.7600000000000E+00  8.1824983815753E-03  8.1828887999515E-03  0.0000000000000E+00
   478  4.7700000000000E+00  8.0671720405529E-03  8.0675564960499E-03  0.0000000000000E+00
   479  4.7800000000000E+00  7.9534725661234E-03  7.9538511536233E-03  0.0000000000000E+00
   480  4.7900000000000E+00  7.8413770553322E-03  7.8417498681284E-03  0.0000000000000E+00
   481  4.8000000000000E+00  7.7308629229619E-03  7.7312300527867E-03  0.0000000000000E+00
   482  4.8100000000000E+00  7.6219078973189E-03  7.6222694343717E-03  0.0000000000000E+00
   483  4.8200000000000E+00  7.5144900160714E-03  7.5148460490455E-03  0.0000000000000E+00
   484  4.8300000000000E+00  7.4085876221370E-03  7.4089382382464E-03  0.0000000000000E+00
   485  4.8400000000000E+00  7.3041793596198E-03  7.3045246446251E-03  0.0000000000000E+00
   486  4.8500000000000E+00  7.2012441697962E-03  7.2015842080306E-03  0.0000000000000E+00
   487  4.8600000000000E+00  7.0997612871500E-03  7.1000961615440E-03  0.0000000000000E+00
   488  4.8700000000000E+00  6.9997102354545E-03  7.0000400275610E-03  0.0000000000000E+00
   489  4.8800000000000E+00  6.9010708239023E-03  6.9013956139207E-03  0.0000000000000E+00
   490  4.8900000000000E+00  6.8038231432828E-03  6.8041430100828E-03  0.0000000000000E+00
   491  4.9000000000000E+00  6.7079475622054E-03  6.7082625833500E-03  0.0000000000000E+00
   492  4.9100000000000E+00  6.6134247233687E-03  6.6137349751377E-03  0.0000000000000E+00
   493  4.9200000000000E+00  6.5202355398762E-03  6.5205410972882E-03  0.0000000000000E+00
   494  4.9300000000000E+00  6.4283611915959E-03  6.4286621284306E-03  0.0000000000000E+00
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   496  4.9500000000000E+00  6.2484830324406E-03  6.2487749446114E-03  0.0000000000000E+00
   497  4.9600000000000E+00  6.1604428829889E-03  6.1607303887019E-03  0.0000000000000E+00
   498  4.9700000000000E+00  6.0736448846248E-03  6.0739280529162E-03  0.0000000000000E+00
   499  4.9800000000000E+00  5.9880714979888E-03  5.9883503967602E-03  0.0000000000000E+00
   500  4.9900000000000E+00  5.9037054295688E-03  5.9039801256068E-03  0.0000000000000E+00
   501  5.0000000000000E+00  5.8205296283631E-03  5.8208001873587E-03  0.0000000000000E+00
   502  5.0100000000000E+00  5.7385272825855E-03  5.7387937691531E-03  0.0000000000000E+00
   503  5.0200000000000E+00  5.6576818164105E-03  5.6579442941067E-03  0.0000000000000E+00
   504  5.0300000000000E+00  5.5779768867606E-03  5.5782354181022E-03  0.0000000000000E+00
   505  5.0400000000000E+00  5.4993963801324E-03  5.4996510266146E-03  0.0000000000000E+00
   506  5.0500000000000E+00  5.4219244094639E-03  5.4221752315779E-03  0.0000000000000E+00
   507  5.0600000000000E+00  5.3455453110396E-03  5.3457923682900E-03  0.0000000000000E+00
   508  5.0700000000000E+00  5.2702436414366E-03  5.2704869923581E-03  0.0000000000000E+00
   509  5.0800000000000E+00  5.1960041745075E-03  5.1962438766821E-03  0.0000000000000E+00
   510  5.0900000000000E+00  5.1228118984025E-03  5.1230480084754E-03  0.0000000000000E+00
   511  5.1000000000000E+00  5.0506520126292E-03  5.0508845863252E-03  0.0000000000000E+00
   512  5.1100000000000E+00  4.9795099251494E-03  4.9797390172885E-03  0.0000000000000E+00
   513  5.1200000000000E+00  4.9093712495132E-03  4.9095969140261E-03  0.0000000000000E+00
   514  5.1300000000000E+00  4.8402218020295E-03  4.8404440919733E-03  0.0000000000000E+00
   515  5.1400000000000E+00  4.7720475989734E-03  4.7722665665458E-03  0.0000000000000E+00
   516  5.1500000000000E+00  4.7048348538278E-03  4.7050505503825E-03  0.0000000000000E+00
   517  5.1600000000000E+00  4.6385699745628E-03  4.6387824506234E-03  0.0000000000000E+00
   518  5.1700000000000E+00  4.5732395609480E-03  4.5734488662223E-03  0.0000000000000E+00
   519  5.1800000000000E+00  4.5088304019002E-03  4.5090365852943E-03  0.0000000000000E+00
   520  5.1900000000000E+00  4.4453294728664E-03  4.4455325824980E-03  0.0000000000000E+00
   521  5.2000000000000E+00  4.3827239332390E-03  4.3829240164512E-03  0.0000000000000E+00
   522  5.2100000000000E+00  4.3210011238059E-03  4.3211982271799E-03  0.0000000000000E+00
   523  5.2200000000000E+00  4.2601485642330E-03  4.2603427336015E-03  0.0000000000000E+00
   524  5.2300000000000E+00  4.2001539505799E-03  4.2003452310395E-03  0.0000000000000E+00
   525  5.2400000000000E+00  4.1410051528483E-03  4.1411935887719E-03  0.0000000000000E+00
   526  5.2500000000000E+00  4.0826902125613E-03  4.0828758476108E-03  0.0000000000000E+00
   527  5.2600000000000E+00  4.0251973403763E-03  4.0253802175140E-03  0.0000000000000E+00
   528  5.2700000000000E+00  3.9685149137274E-03  3.9686950752283E-03  0.0000000000000E+00
   529  5.2800000000000E+00  3.9126314745004E-03  3.9128089619633E-03  0.0000000000000E+00
   530  5.2900000000000E+00  3.8575357267371E-03  3.8577105810966E-03  0.0000000000000E+00
   531  5.3000000000000E+00  3.8032165343710E-03  3.8033887959082E-03  0.0000000000000E+00
   532  5.3100000000000E+00  3.7496629189923E-03  3.7498326273460E-03  0.0000000000000E+00
   533  5.3200000000000E+00  3.6968640576433E-03  3.6970312518207E-03  0.0000000000000E+00
   534  5.3300000000000E+00  3.6448092806418E-03  3.6449739990292E-03  0.0000000000000E+00
   535  5.3400000000000E+00  3.5934880694350E-03  3.5936503498081E-03  0.0000000000000E+00
   536  5.3500000000000E+00  3.5428900544809E-03  3.5430499340151E-03  0.0000000000000E+00
   537  5.3600000000000E+00  3.4930050131584E-03  3.4931625284388E-03  0.0000000000000E+00
   538  5.3700000000000E+00  3.4438228677054E-03  3.4439780547366E-03  0.0000000000000E+00
   539  5.3800000000000E+00  3.3953336831845E-03  3.3954865774006E-03  0.0000000000000E+00
   540  5.3900000000000E+00  3.3475276654762E-03  3.3476783017499E-03  0.0000000000000E+00
   541  5.4000000000000E+00  3.3003951592982E-03  3.3005435719504E-03  0.0000000000000E+00
   542  5.4100000000000E+00  3.2539266462530E-03  3.2540728690617E-03  0.0000000000000E+00
   543  5.4200000000000E+00  3.2081127429001E-03  3.2082568091101E-03  0.0000000000000E+00
   544  5.4300000000000E+00  3.1629441988556E-03  3.1630861411865E-03  0.0000000000000E+00
   545  5.4400000000000E+00  3.1184118949166E-03  3.1185517455722E-03  0.0000000000000E+00
   546  5.4500000000000E+00  3.0745068412119E-03  3.0746446318883E-03  0.0000000000000E+00
   547  5.4600000000000E+00  3.0312201753767E-03  3.0313559372710E-03  0.0000000000000E+00
   548  5.4700000000000E+00  2.9885431607534E-03  2.9886769245717E-03  0.0000000000000E+00
   549  5.4800000000000E+00  2.9464671846157E-03  2.9465989805815E-03  0.0000000000000E+00
   550  5.4900000000000E+00  2.9049837564179E-03  2.9051136142799E-03  0.0000000000000E+00
   551  5.5000000000000E+00  2.8640845060674E-03  2.8642124551073E-03  0.0000000000000E+00
   552  5.5100000000000E+00  2.8237611822212E-03  2.8238872512616E-03  0.0000000000000E+00
   553  5.5200000000000E+00  2.7840056506060E-03  2.7841298680175E-03  0.0000000000000E+00
   554  5.5300000000000E+00  2.7448098923602E-03  2.7449322860696E-03  0.0000000000000E+00
   555  5.5400000000000E+00  2.7061660024005E-03  2.7062865998973E-03  0.0000000000000E+00
   556  5.5500000000000E+00  2.6680661878092E-03  2.6681850161532E-03  0.0000000000000E+00
   557  5.5600000000000E+00  2.6305027662447E-03  2.6306198520730E-03  0.0000000000000E+00
   558  5.5700000000000E+00  2.5934681643736E-03  2.5935835339076E-03  0.0000000000000E+00
   559  5.5800000000000E+00  2.5569549163249E-03  2.5570685953768E-03  0.0000000000000E+00
   560  5.5900000000000E+00  2.5209556621648E-03  2.5210676761446E-03  0.0000000000000E+00
   561  5.6000000000000E+00  2.4854631463929E-03  2.4855735203150E-03  0.0000000000000E+00
   562  5.6100000000000E+00  2.4504702164600E-03  2.4505789749493E-03  0.0000000000000E+00
   563  5.6200000000000E+00  2.4159698213054E-03  2.4160769886039E-03  0.0000000000000E+00
   564  5.6300000000000E+00  2.3819550099148E-03  2.3820606098879E-03  0.0000000000000E+00
   565  5.6400000000000E+00  2.3484189298989E-03  2.3485229860414E-03  0.0000000000000E+00
   566  5.6500000000000E+00  2.3153548260909E-03  2.3154573615330E-03  0.0000000000000E+00
   567  5.6600000000000E+00  2.2827560391642E-03  2.2828570766776E-03  0.0000000000000E+00
   568  5.6700000000000E+00  2.2506160042690E-03  2.2507155662727E-03  0.0000000000000E+00
   569  5.6800000000000E+00  2.2189282496883E-03  2.2190263582540E-03  0.0000000000000E+00
   570  5.6900000000000E+00  2.1876863955125E-03  2.1877830723706E-03  0.0000000000000E+00
   571  5.7000000000000E+00  2.1568841523322E-03  2.1569794188770E-03  0.0000000000000E+00
   572  5.7100000000000E+00  2.1265153199502E-03  2.1266091972456E-03  0.0000000000000E+00
   573  5.7200000000000E+00  2.0965737861105E-03  2.0966662948954E-03  0.0000000000000E+00
   574  5.7300000000000E+00  2.0670535252463E-03  2.0671446859396E-03  0.0000000000000E+00
   575  5.7400000000000E+00  2.0379485972444E-03  2.0380384299502E-03  0.0000000000000E+00
   576  5.7500000000000E+00  2.0092531462282E-03  2.0093416707409E-03  0.0000000000000E+00
   577  5.7600000000000E+00  1.9809613993567E-03  1.9810486351660E-03  0.0000000000000E+00
   578  5.7700000000000E+00  1.9530676656409E-03  1.9531536319368E-03  0.0000000000000E+00
   579  5.7800000000000E+00  1.9255663347775E-03  1.9256510504550E-03  0.0000000000000E+00
   580  5.7900000000000E+00  1.8984518759981E-03  1.8985353596620E-03  0.0000000000000E+00
   581  5.8000000000000E+00  1.8717188369350E-03  1.8718011069043E-03  0.0000000000000E+00
   582  5.8100000000000E+00  1.8453618425031E-03  1.8454429168161E-03  0.0000000000000E+00
   583  5.8200000000000E+00  1.8193755937981E-03  1.8194554902163E-03  0.0000000000000E+00
   584  5.8300000000000E+00  1.7937548670093E-03  1.7938336030222E-03  0.0000000000000E+00
   585  5.8400000000000E+00  1.7684945123482E-03  1.7685721051776E-03  0.0000000000000E+00
   586  5.8500000000000E+00  1.7435894529932E-03  1.7436659195974E-03  0.0000000000000E+00
   587  5.8600000000000E+00  1.7190346840478E-03  1.7191100411259E-03  0.0000000000000E+00
   588  5.8700000000000E+00  1.6948252715144E-03  1.6948995355103E-03  0.0000000000000E+00
   589  5.8800000000000E+00  1.6709563512831E-03  1.6710295383895E-03  0.0000000000000E+00
   590  5.8900000000000E+00  1.6474231281337E-03  1.6474952542965E-03  0.0000000000000E+00
   591  5.9000000000000E+00  1.6242208747531E-03  1.6242919556747E-03  0.0000000000000E+00
   592  5.9100000000000E+00  1.6013449307656E-03  1.6014149819095E-03  0.0000000000000E+00
   593  5.9200000000000E+00  1.5787907017783E-03  1.5788597383722E-03  0.0000000000000E+00
   594  5.9300000000000E+00  1.5565536584390E-03  1.5566216954789E-03  0.0000000000000E+00
   595  5.9400000000000E+00  1.5346293355076E-03  1.5346963877615E-03  0.0000000000000E+00
   596  5.9500000000000E+00  1.5130133309417E-03  1.5130794129530E-03  0.0000000000000E+00
   597  5.9600000000000E+00  1.4917013049944E-03  1.4917664310857E-03  0.0000000000000E+00
   598  5.9700000000000E+00  1.4706889793251E-03  1.4707531636014E-03  0.0000000000000E+00
   599  5.9800000000000E+00  1.4499721361231E-03  1.4500353924755E-03  0.0000000000000E+00
   600  5.9900000000000E+00  1.4295466172440E-03  1.4296089593530E-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
  Fe 26.00    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    6.00
    4    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.01687  -3.45509    4    8   6.70755
    1   2.50368  -2.20653    4    8   8.55114
    2   2.48626  -0.27580    4    8   8.55864
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.83375      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.26061
    1    2   2.15783
    2    2   0.80000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   3.00000   1.70000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -24.00   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):  25 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  32 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.31 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.27 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>