36_Kr_8_1.7_2.3_pbe_n_v1.0.psp8

Kr    ONCVPSP-4.0.1  r_core=   2.10398   1.70652   2.30150
     36.0000      8.0000      210716    zatom,zion,pspd
     8      11   2     4   600     0    pspcod,pspxc,lmax,lloc,mmax,r2well
  5.99000000  7.00000000  0.00000000    rchrg fchrg qchrg
     2     2     2     0     0    nproj
     1     1           extension_switch
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   4
     1  0.0000000000000E+00 -1.1192873202280E+01
     2  1.0000000000000E-02 -1.1192418685119E+01
     3  2.0000000000000E-02 -1.1191053915857E+01
     4  3.0000000000000E-02 -1.1188779852005E+01
     5  4.0000000000000E-02 -1.1185597321127E+01
     6  5.0000000000000E-02 -1.1181507480386E+01
     7  6.0000000000000E-02 -1.1176511815419E+01
     8  7.0000000000000E-02 -1.1170612138766E+01
     9  8.0000000000000E-02 -1.1163810587923E+01
    10  9.0000000000000E-02 -1.1156109623056E+01
    11  1.0000000000000E-01 -1.1147512024330E+01
    12  1.1000000000000E-01 -1.1138020888899E+01
    13  1.2000000000000E-01 -1.1127639627532E+01
    14  1.3000000000000E-01 -1.1116371960879E+01
    15  1.4000000000000E-01 -1.1104221915381E+01
    16  1.5000000000000E-01 -1.1091193818828E+01
    17  1.6000000000000E-01 -1.1077292295560E+01
    18  1.7000000000000E-01 -1.1062522261340E+01
    19  1.8000000000000E-01 -1.1046888917864E+01
    20  1.9000000000000E-01 -1.1030397746961E+01
    21  2.0000000000000E-01 -1.1013054504471E+01
    22  2.1000000000000E-01 -1.0994865213805E+01
    23  2.2000000000000E-01 -1.0975836159233E+01
    24  2.3000000000000E-01 -1.0955973878871E+01
    25  2.4000000000000E-01 -1.0935285157438E+01
    26  2.5000000000000E-01 -1.0913777018756E+01
    27  2.6000000000000E-01 -1.0891456718049E+01
    28  2.7000000000000E-01 -1.0868331734048E+01
    29  2.8000000000000E-01 -1.0844409760931E+01
    30  2.9000000000000E-01 -1.0819698700132E+01
    31  3.0000000000000E-01 -1.0794206652045E+01
    32  3.1000000000000E-01 -1.0767941907649E+01
    33  3.2000000000000E-01 -1.0740912940079E+01
    34  3.3000000000000E-01 -1.0713128396218E+01
    35  3.4000000000000E-01 -1.0684597088257E+01
    36  3.5000000000000E-01 -1.0655327985366E+01
    37  3.6000000000000E-01 -1.0625330205398E+01
    38  3.7000000000000E-01 -1.0594613006758E+01
    39  3.8000000000000E-01 -1.0563185780383E+01
    40  3.9000000000000E-01 -1.0531058041937E+01
    41  4.0000000000000E-01 -1.0498239424201E+01
    42  4.1000000000000E-01 -1.0464739669716E+01
    43  4.2000000000000E-01 -1.0430568623691E+01
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    47  4.6000000000000E-01 -1.0287371651247E+01
    48  4.7000000000000E-01 -1.0249994963151E+01
    49  4.8000000000000E-01 -1.0212007855082E+01
    50  4.9000000000000E-01 -1.0173420720892E+01
    51  5.0000000000000E-01 -1.0134244013231E+01
    52  5.1000000000000E-01 -1.0094488239985E+01
    53  5.2000000000000E-01 -1.0054163961189E+01
    54  5.3000000000000E-01 -1.0013281786404E+01
    55  5.4000000000000E-01 -9.9718523726158E+00
    56  5.5000000000000E-01 -9.9298864226311E+00
    57  5.6000000000000E-01 -9.8873946839704E+00
    58  5.7000000000000E-01 -9.8443879482875E+00
    59  5.8000000000000E-01 -9.8008770512812E+00
    60  5.9000000000000E-01 -9.7568728731417E+00
    61  6.0000000000000E-01 -9.7123863394785E+00
    62  6.1000000000000E-01 -9.6674284227639E+00
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   588  5.8700000000000E+00  3.1664485773657E-04  3.1667943571592E-04  4.1158485754953E-12
   589  5.8800000000000E+00  3.1047171806635E-04  3.1050565471687E-04  3.9048382763989E-12
   590  5.8900000000000E+00  3.0441984274607E-04  3.0445315007358E-04  3.7046675622985E-12
   591  5.9000000000000E+00  2.9848683043982E-04  2.9851952022291E-04  3.5147784278207E-12
   592  5.9100000000000E+00  2.9267032779941E-04  2.9270241159385E-04  3.3346416715492E-12
   593  5.9200000000000E+00  2.8696802849353E-04  2.8699951763654E-04  3.1637553821340E-12
   594  5.9300000000000E+00  2.8137767225778E-04  2.8140857787219E-04  3.0016435271673E-12
   595  5.9400000000000E+00  2.7589704396527E-04  2.7592737696363E-04  2.8478546393157E-12
   596  5.9500000000000E+00  2.7052397271443E-04  2.7055374380305E-04  2.7019605293419E-12
   597  5.9600000000000E+00  2.6525633093613E-04  2.6528555061902E-04  2.5635550794012E-12
   598  5.9700000000000E+00  2.6009203351940E-04  2.6012071210217E-04  2.4322531050740E-12
   599  5.9800000000000E+00  2.5502903695578E-04  2.5505718454938E-04  2.3076892903432E-12
   600  5.9900000000000E+00  2.5006533849921E-04  2.5009296502370E-04  2.1895171402750E-12
<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
  Kr 36.00    6    2       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
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.10000  -0.84704    4    8   6.10000
    1   1.70000  -0.33984    4    7   7.00000
    2   2.30000   0.10000    4    7   7.60000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.50000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.00000
    1    2   3.00000
    2    2   4.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   7.00000   1.24000
#
# 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):  19 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  22 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.35 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.33 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>