40_Zr_12_2.0_2.5_pbe_n_v1.0.psp8

Zr    ONCVPSP-4.0.1  r_core=   2.21223   2.01031   2.50835
     40.0000     12.0000      220723    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  5.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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     1  0.0000000000000E+00  3.8835810348244E+01  2.5292479222117E-10 -1.9341448456453E+02 -2.5535811118971E-06  2.7061197980950E+03
     2  1.0000000000000E-02  3.8826140751660E+01 -1.9336938697800E+00 -1.9327920152278E+02  2.7051688000228E+01  2.7031945277489E+03
     3  2.0000000000000E-02  3.8797145487256E+01 -3.8646830641904E+00 -1.9287364824444E+02  5.4044173418963E+01  2.6943184049926E+03
     4  3.0000000000000E-02  3.8748865103129E+01 -5.7902688266946E+00 -1.9219871220759E+02  8.0918424254537E+01  2.6795532972219E+03
     5  4.0000000000000E-02  3.8681367080581E+01 -7.7077642213621E+00 -1.9125586956760E+02  1.0761574967328E+02  2.6589418511321E+03
     6  5.0000000000000E-02  3.8594745686700E+01 -9.6145000005573E+00 -1.9004718097652E+02  1.3407796846058E+02  2.6325428157168E+03
     7  6.0000000000000E-02  3.8489121768348E+01 -1.1507830421670E+01 -1.8857528565832E+02  1.6024757645753E+02  2.6004338444007E+03
     8  7.0000000000000E-02  3.8364642488303E+01 -1.3385138996163E+01 -1.8684339380290E+02  1.8606791102782E+02  2.5627050444515E+03
     9  8.0000000000000E-02  3.8221481004312E+01 -1.5243844154477E+01 -1.8485527734203E+02  2.1148331315314E+02  2.5194665418194E+03
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   564  5.6300000000000E+00  6.4431850003937E-03  6.4432319127021E-03  2.4707148462996E-16
   565  5.6400000000000E+00  6.3643992476724E-03  6.3644453079701E-03  2.2917761303600E-16
   566  5.6500000000000E+00  6.2865600265671E-03  6.2866052500439E-03  2.1258093914442E-16
   567  5.6600000000000E+00  6.2096563658511E-03  6.2097007674266E-03  1.9718732833917E-16
   568  5.6700000000000E+00  6.1336774109733E-03  6.1337210053011E-03  1.8290947891005E-16
   569  5.6800000000000E+00  6.0586124230814E-03  6.0586552245546E-03  1.6966644390561E-16
   570  5.6900000000000E+00  5.9844507780484E-03  5.9844928008039E-03  1.5738314869739E-16
   571  5.7000000000000E+00  5.9111819655003E-03  5.9112232234233E-03  1.4606334922688E-16
   572  5.7100000000000E+00  5.8387955878465E-03  5.8388360945752E-03  1.3554694635346E-16
   573  5.7200000000000E+00  5.7672813593125E-03  5.7673211282426E-03  1.2570191995397E-16
   574  5.7300000000000E+00  5.6966291049757E-03  5.6966681492647E-03  1.1623202453694E-16
   575  5.7400000000000E+00  5.6268287598032E-03  5.6268670923746E-03  1.0706747477022E-16
   576  5.7500000000000E+00  5.5578703676928E-03  5.5579080012403E-03  9.9208731289916E-17
   577  5.7600000000000E+00  5.4897440805169E-03  5.4897810275086E-03  9.2861138503162E-17
   578  5.7700000000000E+00  5.4224401571697E-03  5.4224764298523E-03  8.9689460163448E-17
   579  5.7800000000000E+00  5.3559489626172E-03  5.3559845730196E-03  8.5647484766222E-17
   580  5.7900000000000E+00  5.2902609669504E-03  5.2902959268879E-03  7.7916882161469E-17
   581  5.8000000000000E+00  5.2253667444427E-03  5.2254010655208E-03  6.2954155872014E-17
   582  5.8100000000000E+00  5.1612569726100E-03  5.1612906662279E-03  4.1179413867717E-17
   583  5.8200000000000E+00  5.0979224312744E-03  5.0979555086291E-03  1.8976146890888E-17
   584  5.8300000000000E+00  5.0353540016325E-03  5.0353864737221E-03  7.0455461977890E-19
   585  5.8400000000000E+00  4.9735426653265E-03  4.9735745429540E-03 -6.1939276488255E-18
   586  5.8500000000000E+00  4.9124795035197E-03  4.9125107972963E-03 -6.3896997368902E-18
   587  5.8600000000000E+00  4.8521556959759E-03  4.8521864163244E-03 -2.6232030958896E-18
   588  5.8700000000000E+00  4.7925625201431E-03  4.7925926773017E-03  7.4502764968102E-19
   589  5.8800000000000E+00  4.7336913502412E-03  4.7337209542662E-03  1.5507611615126E-18
   590  5.8900000000000E+00  4.6755336563537E-03  4.6755627171232E-03  1.1806541798213E-18
   591  5.9000000000000E+00  4.6180810035244E-03  4.6181095307412E-03  8.0069089433314E-20
   592  5.9100000000000E+00  4.5613250508581E-03  4.5613530540530E-03 -1.4925044448002E-19
   593  5.9200000000000E+00  4.5052575506256E-03  4.5052850391607E-03 -1.8253942665385E-19
   594  5.9300000000000E+00  4.4498703473741E-03  4.4498973304451E-03 -9.0142769590296E-20
   595  5.9400000000000E+00  4.3951553770413E-03  4.3951818636812E-03  7.0237964920643E-23
   596  5.9500000000000E+00  4.3411046660749E-03  4.3411306651567E-03  6.5812978411594E-23
   597  5.9600000000000E+00  4.2877103305566E-03  4.2877358507959E-03  6.0248495843185E-23
   598  5.9700000000000E+00  4.2349645753312E-03  4.2349896252892E-03  5.2155052887485E-23
   599  5.9800000000000E+00  4.1828596931403E-03  4.1828842812268E-03  3.8667392282723E-23
   600  5.9900000000000E+00  4.1313880637612E-03  4.1314121982368E-03  2.3147829820340E-23
<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
  Zr 40.00    6    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    2.00
    5    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.20000  -2.00302    4    8   6.30000
    1   2.00818  -1.19294    4    9   6.70000
    2   2.50000  -0.13226    4    8   6.00000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   2.00818      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.83987
    1    2   2.00000
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   5.00000   1.35000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
  -12.00   12.00    0.02
#
# OUTPUT GRID
# rlmax, drl
    6.0000    0.0100
#
# 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):  13 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  17 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.42 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.37 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>