42_Mo_14_2.0_2.6_pbe_n_v1.0.psp8

Mo    ONCVPSP-4.0.1  r_core=   2.31851   2.58210   2.02049
     42.0000     14.0000      210704    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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   594  5.9300000000000E+00  2.6192204896739E-03  2.6193586131176E-03  0.0000000000000E+00
   595  5.9400000000000E+00  2.5861032052095E-03  2.5862395082942E-03  0.0000000000000E+00
   596  5.9500000000000E+00  2.5534086842396E-03  2.5535431916498E-03  0.0000000000000E+00
   597  5.9600000000000E+00  2.5211314420630E-03  2.5212641781353E-03  0.0000000000000E+00
   598  5.9700000000000E+00  2.4892660666942E-03  2.4893970554228E-03  0.0000000000000E+00
   599  5.9800000000000E+00  2.4578072178798E-03  2.4579364829212E-03  0.0000000000000E+00
   600  5.9900000000000E+00  2.4267496261261E-03  2.4268771908045E-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
  Mo 42.00    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    5.00
    5    0    1.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.30622  -2.36471    4    8   8.11579
    1   2.57000  -1.41432    4    7   5.14948
    2   2.01554  -0.13792    4    9   6.57850
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.21066      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   2.21453
    1    2   2.00000
    2    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   3.00000   1.30000
#
# 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):  23 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.35 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.32 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #
</INFO>