79_Au_19_2.4_2.5_pbe_n_v1.0.psp8

Au    ONCVPSP-4.0.1  r_core=   2.51184   2.43782   2.51184   2.42328
     79.0000     19.0000      210704    zatom,zion,pspd
     8      11   3     4   500     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  4.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     1     0    nproj
     1     1           extension_switch
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   452  4.5100000000000E+00  8.4746841338736E-03  8.4757106049388E-03  1.4980984344691E-09
   453  4.5200000000000E+00  8.3328721489610E-03  8.3338796066894E-03  1.4184728290692E-09
   454  4.5300000000000E+00  8.1935144549080E-03  8.1945032668882E-03  1.3431000989624E-09
   455  4.5400000000000E+00  8.0565667121095E-03  8.0575372384724E-03  1.2717519049350E-09
   456  4.5500000000000E+00  7.9219854232671E-03  7.9229380168452E-03  1.2042122346053E-09
   457  4.5600000000000E+00  7.7897279165147E-03  7.7906629229981E-03  1.1402767361408E-09
   458  4.5700000000000E+00  7.6597523288916E-03  7.6606700869802E-03  1.0797520827374E-09
   459  4.5800000000000E+00  7.5320175901683E-03  7.5329184317207E-03  1.0224553741753E-09
   460  4.5900000000000E+00  7.4064834070188E-03  7.4073676571980E-03  9.6821357347091E-10
   461  4.6000000000000E+00  7.2831102475159E-03  7.2839782249316E-03  9.1686296919121E-10
   462  4.6100000000000E+00  7.1618593259616E-03  7.1627113428090E-03  8.6824867117476E-10
   463  4.6200000000000E+00  7.0426925880342E-03  7.0435289502303E-03  8.2222413308624E-10
   464  4.6300000000000E+00  6.9255726962425E-03  6.9263937035590E-03  7.7865069853714E-10
   465  4.6400000000000E+00  6.8104630156926E-03  6.8112689618857E-03  7.3739717555380E-10
   466  4.6500000000000E+00  6.6973276001480E-03  6.6981187730856E-03  6.9833943187502E-10
   467  4.6600000000000E+00  6.5861311783795E-03  6.5869078601652E-03  6.6136001185716E-10
   468  4.6700000000000E+00  6.4768391408076E-03  6.4776016079026E-03  6.2634777725109E-10
   469  4.6800000000000E+00  6.3694175264159E-03  6.3701660497575E-03  5.9319756405756E-10
   470  4.6900000000000E+00  6.2638330099400E-03  6.2645678550574E-03  5.6180985935217E-10
   471  4.7000000000000E+00  6.1600528893272E-03  6.1607743164557E-03  5.3209049755127E-10
   472  4.7100000000000E+00  6.0580450734493E-03  6.0587533376410E-03  5.0395036974655E-10
   473  4.7200000000000E+00  5.9577780700762E-03  5.9584734213084E-03  4.7730515115776E-10
   474  4.7300000000000E+00  5.8592209740991E-03  5.8599036573806E-03  4.5207504365964E-10
   475  4.7400000000000E+00  5.7623434559927E-03  5.7630137114681E-03  4.2818453016281E-10
   476  4.7500000000000E+00  5.6671157505223E-03  5.6677738135727E-03  4.0556214441489E-10
   477  4.7600000000000E+00  5.5735086456817E-03  5.5741547470247E-03  3.8414025273569E-10
   478  4.7700000000000E+00  5.4814934718571E-03  5.4821278376435E-03  3.6385484646137E-10
   479  4.7800000000000E+00  5.3910420912200E-03  5.3916649431291E-03  3.4464534745584E-10
   480  4.7900000000000E+00  5.3021268873348E-03  5.3027384426671E-03  3.2645442304909E-10
   481  4.8000000000000E+00  5.2147207549793E-03  5.2153212267476E-03  3.0922781063125E-10
   482  4.8100000000000E+00  5.1287970901798E-03  5.1293866871979E-03  2.9291415328357E-10
   483  4.8200000000000E+00  5.0443297804458E-03  5.0449087074154E-03  2.7746484285265E-10
   484  4.8300000000000E+00  4.9612931952052E-03  4.9618616528010E-03  2.6283387169256E-10
   485  4.8400000000000E+00  4.8796621764409E-03  4.8802203613941E-03  2.4897769370800E-10
   486  4.8500000000000E+00  4.7994120295125E-03  4.7999601346917E-03  2.3585509128051E-10
   487  4.8600000000000E+00  4.7205185141680E-03  4.7210567286591E-03  2.2342704993213E-10
   488  4.8700000000000E+00  4.6429578357432E-03  4.6434863449273E-03  2.1165664081648E-10
   489  4.8800000000000E+00  4.5667066365337E-03  4.5672256221633E-03  2.0050890785776E-10
   490  4.8900000000000E+00  4.4917419873466E-03  4.4922516276198E-03  1.8995076183212E-10
   491  4.9000000000000E+00  4.4180413792266E-03  4.4185418488606E-03  1.7995088083710E-10
   492  4.9100000000000E+00  4.3455827153449E-03  4.3460741856468E-03  1.7047961470211E-10
   493  4.9200000000000E+00  4.2743443030554E-03  4.2748269419926E-03  1.6150889540732E-10
   494  4.9300000000000E+00  4.2043048461162E-03  4.2047788183842E-03  1.5301215273633E-10
   495  4.9400000000000E+00  4.1354434370608E-03  4.1359089041504E-03  1.4496423335431E-10
   496  4.9500000000000E+00  4.0677395497300E-03  4.0681966699924E-03  1.3734132499461E-10
   497  4.9600000000000E+00  4.0011730319542E-03  4.0016219606653E-03  1.3012088498431E-10
   498  4.9700000000000E+00  3.9357240983806E-03  3.9361649878033E-03  1.2328157172372E-10
   499  4.9800000000000E+00  3.8713733234473E-03  3.8718063228931E-03  1.1680318050489E-10
   500  4.9900000000000E+00  3.8081016345011E-03  3.8085268903900E-03  1.1066658294902E-10
<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
  Au 79.00   10    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   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   10.00
    6    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.50000  -3.98249    4    9   4.72475
    1   2.43312  -2.19696    4    7   5.62420
    2   2.50000  -0.25273    4    8   5.93504
    3   2.41691   0.10000    4    7   5.42825
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    3   2.41691      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.77073
    1    2   2.50000
    2    2   1.50000
    3    1   1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.37000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -14.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    5.00    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):  16 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  19 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.38 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.35 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>