28_Ni_18_1.7_2.2_pbe_n_v1.0.upf

<UPF version="2.0.1">
  <PP_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):  29 Ha                                                            #
# Ecut (1e-4 Ha/atom accuracy):  34 Ha                                                            #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD):  0.28 Bohr                                    #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD):  0.26 Bohr                                    #
# These are estimates. Actual spacing should always be determined by refining the mesh            #
# (or equivalently increasing Ecut) until desired error is achieved.                              #
# *********************************************************************************************** #

 This pseudopotential file has been produced using the code
 ONCVPSP  (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
 scalar-relativistic version 4.0.1 06/04/2019 by D. R. Hamann
 The code is available through a link at URL www.mat-simresearch.com.
 Documentation with the package provides a full discription of the
 input data below.


 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 using these pseudopotentials.

    <PP_INPUTFILE>
# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Ni 28.00    3    4       4      upf
#
#   n    l    f        energy (Ha)
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2    8.00
    4    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   1.72647  -4.08136    4    8   6.34031
    1   2.22171  -2.62346    4    8   7.50000
    2   2.00455  -0.32612    4    9   8.13335
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.01851      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   3.87398
    1    2   2.80000
    2    2   1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    3   3.00000   1.70000
#
# 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
    </PP_INPUTFILE>
  </PP_INFO>
  <!--                               -->
  <!-- END OF HUMAN READABLE SECTION -->
  <!--                               -->
    <PP_HEADER
       generated="Generated using ONCVPSP code by D. R. Hamann"
       author="anonymous"
       date="220820"
       comment=""
       element="Ni"
       pseudo_type="NC"
       relativistic="scalar"
       is_ultrasoft="F"
       is_paw="F"
       is_coulomb="F"
       has_so="F"
       has_wfc="F"
       has_gipaw="F"
       core_correction="T"
       functional="PBE"
       z_valence="   18.00"
       total_psenergy="  -3.06856694849E+02"
       rho_cutoff="   1.36900000000E+01"
       l_max="2"
       l_local="-1"
       mesh_size="  1370"
       number_of_wfc="4"
       number_of_proj="6"/>
 <PP_MESH>
   <PP_R type="real"  size="1370" columns="8">
    0.0000    0.0100    0.0200    0.0300    0.0400    0.0500    0.0600    0.0700
    0.0800    0.0900    0.1000    0.1100    0.1200    0.1300    0.1400    0.1500
    0.1600    0.1700    0.1800    0.1900    0.2000    0.2100    0.2200    0.2300
    0.2400    0.2500    0.2600    0.2700    0.2800    0.2900    0.3000    0.3100
    0.3200    0.3300    0.3400    0.3500    0.3600    0.3700    0.3800    0.3900
    0.4000    0.4100    0.4200    0.4300    0.4400    0.4500    0.4600    0.4700
    0.4800    0.4900    0.5000    0.5100    0.5200    0.5300    0.5400    0.5500
    0.5600    0.5700    0.5800    0.5900    0.6000    0.6100    0.6200    0.6300
    0.6400    0.6500    0.6600    0.6700    0.6800    0.6900    0.7000    0.7100
    0.7200    0.7300    0.7400    0.7500    0.7600    0.7700    0.7800    0.7900
    0.8000    0.8100    0.8200    0.8300    0.8400    0.8500    0.8600    0.8700
    0.8800    0.8900    0.9000    0.9100    0.9200    0.9300    0.9400    0.9500
    0.9600    0.9700    0.9800    0.9900    1.0000    1.0100    1.0200    1.0300
    1.0400    1.0500    1.0600    1.0700    1.0800    1.0900    1.1000    1.1100
    1.1200    1.1300    1.1400    1.1500    1.1600    1.1700    1.1800    1.1900
    1.2000    1.2100    1.2200    1.2300    1.2400    1.2500    1.2600    1.2700
    1.2800    1.2900    1.3000    1.3100    1.3200    1.3300    1.3400    1.3500
    1.3600    1.3700    1.3800    1.3900    1.4000    1.4100    1.4200    1.4300
    1.4400    1.4500    1.4600    1.4700    1.4800    1.4900    1.5000    1.5100
    1.5200    1.5300    1.5400    1.5500    1.5600    1.5700    1.5800    1.5900
    1.6000    1.6100    1.6200    1.6300    1.6400    1.6500    1.6600    1.6700
    1.6800    1.6900    1.7000    1.7100    1.7200    1.7300    1.7400    1.7500
    1.7600    1.7700    1.7800    1.7900    1.8000    1.8100    1.8200    1.8300
    1.8400    1.8500    1.8600    1.8700    1.8800    1.8900    1.9000    1.9100
    1.9200    1.9300    1.9400    1.9500    1.9600    1.9700    1.9800    1.9900
    2.0000    2.0100    2.0200    2.0300    2.0400    2.0500    2.0600    2.0700
    2.0800    2.0900    2.1000    2.1100    2.1200    2.1300    2.1400    2.1500
    2.1600    2.1700    2.1800    2.1900    2.2000    2.2100    2.2200    2.2300
    2.2400    2.2500    2.2600    2.2700    2.2800    2.2900    2.3000    2.3100
    2.3200    2.3300    2.3400    2.3500    2.3600    2.3700    2.3800    2.3900
    2.4000    2.4100    2.4200    2.4300    2.4400    2.4500    2.4600    2.4700
    2.4800    2.4900    2.5000    2.5100    2.5200    2.5300    2.5400    2.5500
    2.5600    2.5700    2.5800    2.5900    2.6000    2.6100    2.6200    2.6300
    2.6400    2.6500    2.6600    2.6700    2.6800    2.6900    2.7000    2.7100
    2.7200    2.7300    2.7400    2.7500    2.7600    2.7700    2.7800    2.7900
    2.8000    2.8100    2.8200    2.8300    2.8400    2.8500    2.8600    2.8700
    2.8800    2.8900    2.9000    2.9100    2.9200    2.9300    2.9400    2.9500
    2.9600    2.9700    2.9800    2.9900    3.0000    3.0100    3.0200    3.0300
    3.0400    3.0500    3.0600    3.0700    3.0800    3.0900    3.1000    3.1100
    3.1200    3.1300    3.1400    3.1500    3.1600    3.1700    3.1800    3.1900
    3.2000    3.2100    3.2200    3.2300    3.2400    3.2500    3.2600    3.2700
    3.2800    3.2900    3.3000    3.3100    3.3200    3.3300    3.3400    3.3500
    3.3600    3.3700    3.3800    3.3900    3.4000    3.4100    3.4200    3.4300
    3.4400    3.4500    3.4600    3.4700    3.4800    3.4900    3.5000    3.5100
    3.5200    3.5300    3.5400    3.5500    3.5600    3.5700    3.5800    3.5900
    3.6000    3.6100    3.6200    3.6300    3.6400    3.6500    3.6600    3.6700
    3.6800    3.6900    3.7000    3.7100    3.7200    3.7300    3.7400    3.7500
    3.7600    3.7700    3.7800    3.7900    3.8000    3.8100    3.8200    3.8300
    3.8400    3.8500    3.8600    3.8700    3.8800    3.8900    3.9000    3.9100
    3.9200    3.9300    3.9400    3.9500    3.9600    3.9700    3.9800    3.9900
    4.0000    4.0100    4.0200    4.0300    4.0400    4.0500    4.0600    4.0700
    4.0800    4.0900    4.1000    4.1100    4.1200    4.1300    4.1400    4.1500
    4.1600    4.1700    4.1800    4.1900    4.2000    4.2100    4.2200    4.2300
    4.2400    4.2500    4.2600    4.2700    4.2800    4.2900    4.3000    4.3100
    4.3200    4.3300    4.3400    4.3500    4.3600    4.3700    4.3800    4.3900
    4.4000    4.4100    4.4200    4.4300    4.4400    4.4500    4.4600    4.4700
    4.4800    4.4900    4.5000    4.5100    4.5200    4.5300    4.5400    4.5500
    4.5600    4.5700    4.5800    4.5900    4.6000    4.6100    4.6200    4.6300
    4.6400    4.6500    4.6600    4.6700    4.6800    4.6900    4.7000    4.7100
    4.7200    4.7300    4.7400    4.7500    4.7600    4.7700    4.7800    4.7900
    4.8000    4.8100    4.8200    4.8300    4.8400    4.8500    4.8600    4.8700
    4.8800    4.8900    4.9000    4.9100    4.9200    4.9300    4.9400    4.9500
    4.9600    4.9700    4.9800    4.9900    5.0000    5.0100    5.0200    5.0300
    5.0400    5.0500    5.0600    5.0700    5.0800    5.0900    5.1000    5.1100
    5.1200    5.1300    5.1400    5.1500    5.1600    5.1700    5.1800    5.1900
    5.2000    5.2100    5.2200    5.2300    5.2400    5.2500    5.2600    5.2700
    5.2800    5.2900    5.3000    5.3100    5.3200    5.3300    5.3400    5.3500
    5.3600    5.3700    5.3800    5.3900    5.4000    5.4100    5.4200    5.4300
    5.4400    5.4500    5.4600    5.4700    5.4800    5.4900    5.5000    5.5100
    5.5200    5.5300    5.5400    5.5500    5.5600    5.5700    5.5800    5.5900
    5.6000    5.6100    5.6200    5.6300    5.6400    5.6500    5.6600    5.6700
    5.6800    5.6900    5.7000    5.7100    5.7200    5.7300    5.7400    5.7500
    5.7600    5.7700    5.7800    5.7900    5.8000    5.8100    5.8200    5.8300
    5.8400    5.8500    5.8600    5.8700    5.8800    5.8900    5.9000    5.9100
    5.9200    5.9300    5.9400    5.9500    5.9600    5.9700    5.9800    5.9900
    6.0000    6.0100    6.0200    6.0300    6.0400    6.0500    6.0600    6.0700
    6.0800    6.0900    6.1000    6.1100    6.1200    6.1300    6.1400    6.1500
    6.1600    6.1700    6.1800    6.1900    6.2000    6.2100    6.2200    6.2300
    6.2400    6.2500    6.2600    6.2700    6.2800    6.2900    6.3000    6.3100
    6.3200    6.3300    6.3400    6.3500    6.3600    6.3700    6.3800    6.3900
    6.4000    6.4100    6.4200    6.4300    6.4400    6.4500    6.4600    6.4700
    6.4800    6.4900    6.5000    6.5100    6.5200    6.5300    6.5400    6.5500
    6.5600    6.5700    6.5800    6.5900    6.6000    6.6100    6.6200    6.6300
    6.6400    6.6500    6.6600    6.6700    6.6800    6.6900    6.7000    6.7100
    6.7200    6.7300    6.7400    6.7500    6.7600    6.7700    6.7800    6.7900
    6.8000    6.8100    6.8200    6.8300    6.8400    6.8500    6.8600    6.8700
    6.8800    6.8900    6.9000    6.9100    6.9200    6.9300    6.9400    6.9500
    6.9600    6.9700    6.9800    6.9900    7.0000    7.0100    7.0200    7.0300
    7.0400    7.0500    7.0600    7.0700    7.0800    7.0900    7.1000    7.1100
    7.1200    7.1300    7.1400    7.1500    7.1600    7.1700    7.1800    7.1900
    7.2000    7.2100    7.2200    7.2300    7.2400    7.2500    7.2600    7.2700
    7.2800    7.2900    7.3000    7.3100    7.3200    7.3300    7.3400    7.3500
    7.3600    7.3700    7.3800    7.3900    7.4000    7.4100    7.4200    7.4300
    7.4400    7.4500    7.4600    7.4700    7.4800    7.4900    7.5000    7.5100
    7.5200    7.5300    7.5400    7.5500    7.5600    7.5700    7.5800    7.5900
    7.6000    7.6100    7.6200    7.6300    7.6400    7.6500    7.6600    7.6700
    7.6800    7.6900    7.7000    7.7100    7.7200    7.7300    7.7400    7.7500
    7.7600    7.7700    7.7800    7.7900    7.8000    7.8100    7.8200    7.8300
    7.8400    7.8500    7.8600    7.8700    7.8800    7.8900    7.9000    7.9100
    7.9200    7.9300    7.9400    7.9500    7.9600    7.9700    7.9800    7.9900
    8.0000    8.0100    8.0200    8.0300    8.0400    8.0500    8.0600    8.0700
    8.0800    8.0900    8.1000    8.1100    8.1200    8.1300    8.1400    8.1500
    8.1600    8.1700    8.1800    8.1900    8.2000    8.2100    8.2200    8.2300
    8.2400    8.2500    8.2600    8.2700    8.2800    8.2900    8.3000    8.3100
    8.3200    8.3300    8.3400    8.3500    8.3600    8.3700    8.3800    8.3900
    8.4000    8.4100    8.4200    8.4300    8.4400    8.4500    8.4600    8.4700
    8.4800    8.4900    8.5000    8.5100    8.5200    8.5300    8.5400    8.5500
    8.5600    8.5700    8.5800    8.5900    8.6000    8.6100    8.6200    8.6300
    8.6400    8.6500    8.6600    8.6700    8.6800    8.6900    8.7000    8.7100
    8.7200    8.7300    8.7400    8.7500    8.7600    8.7700    8.7800    8.7900
    8.8000    8.8100    8.8200    8.8300    8.8400    8.8500    8.8600    8.8700
    8.8800    8.8900    8.9000    8.9100    8.9200    8.9300    8.9400    8.9500
    8.9600    8.9700    8.9800    8.9900    9.0000    9.0100    9.0200    9.0300
    9.0400    9.0500    9.0600    9.0700    9.0800    9.0900    9.1000    9.1100
    9.1200    9.1300    9.1400    9.1500    9.1600    9.1700    9.1800    9.1900
    9.2000    9.2100    9.2200    9.2300    9.2400    9.2500    9.2600    9.2700
    9.2800    9.2900    9.3000    9.3100    9.3200    9.3300    9.3400    9.3500
    9.3600    9.3700    9.3800    9.3900    9.4000    9.4100    9.4200    9.4300
    9.4400    9.4500    9.4600    9.4700    9.4800    9.4900    9.5000    9.5100
    9.5200    9.5300    9.5400    9.5500    9.5600    9.5700    9.5800    9.5900
    9.6000    9.6100    9.6200    9.6300    9.6400    9.6500    9.6600    9.6700
    9.6800    9.6900    9.7000    9.7100    9.7200    9.7300    9.7400    9.7500
    9.7600    9.7700    9.7800    9.7900    9.8000    9.8100    9.8200    9.8300
    9.8400    9.8500    9.8600    9.8700    9.8800    9.8900    9.9000    9.9100
    9.9200    9.9300    9.9400    9.9500    9.9600    9.9700    9.9800    9.9900
   10.0000   10.0100   10.0200   10.0300   10.0400   10.0500   10.0600   10.0700
   10.0800   10.0900   10.1000   10.1100   10.1200   10.1300   10.1400   10.1500
   10.1600   10.1700   10.1800   10.1900   10.2000   10.2100   10.2200   10.2300
   10.2400   10.2500   10.2600   10.2700   10.2800   10.2900   10.3000   10.3100
   10.3200   10.3300   10.3400   10.3500   10.3600   10.3700   10.3800   10.3900
   10.4000   10.4100   10.4200   10.4300   10.4400   10.4500   10.4600   10.4700
   10.4800   10.4900   10.5000   10.5100   10.5200   10.5300   10.5400   10.5500
   10.5600   10.5700   10.5800   10.5900   10.6000   10.6100   10.6200   10.6300
   10.6400   10.6500   10.6600   10.6700   10.6800   10.6900   10.7000   10.7100
   10.7200   10.7300   10.7400   10.7500   10.7600   10.7700   10.7800   10.7900
   10.8000   10.8100   10.8200   10.8300   10.8400   10.8500   10.8600   10.8700
   10.8800   10.8900   10.9000   10.9100   10.9200   10.9300   10.9400   10.9500
   10.9600   10.9700   10.9800   10.9900   11.0000   11.0100   11.0200   11.0300
   11.0400   11.0500   11.0600   11.0700   11.0800   11.0900   11.1000   11.1100
   11.1200   11.1300   11.1400   11.1500   11.1600   11.1700   11.1800   11.1900
   11.2000   11.2100   11.2200   11.2300   11.2400   11.2500   11.2600   11.2700
   11.2800   11.2900   11.3000   11.3100   11.3200   11.3300   11.3400   11.3500
   11.3600   11.3700   11.3800   11.3900   11.4000   11.4100   11.4200   11.4300
   11.4400   11.4500   11.4600   11.4700   11.4800   11.4900   11.5000   11.5100
   11.5200   11.5300   11.5400   11.5500   11.5600   11.5700   11.5800   11.5900
   11.6000   11.6100   11.6200   11.6300   11.6400   11.6500   11.6600   11.6700
   11.6800   11.6900   11.7000   11.7100   11.7200   11.7300   11.7400   11.7500
   11.7600   11.7700   11.7800   11.7900   11.8000   11.8100   11.8200   11.8300
   11.8400   11.8500   11.8600   11.8700   11.8800   11.8900   11.9000   11.9100
   11.9200   11.9300   11.9400   11.9500   11.9600   11.9700   11.9800   11.9900
   12.0000   12.0100   12.0200   12.0300   12.0400   12.0500   12.0600   12.0700
   12.0800   12.0900   12.1000   12.1100   12.1200   12.1300   12.1400   12.1500
   12.1600   12.1700   12.1800   12.1900   12.2000   12.2100   12.2200   12.2300
   12.2400   12.2500   12.2600   12.2700   12.2800   12.2900   12.3000   12.3100
   12.3200   12.3300   12.3400   12.3500   12.3600   12.3700   12.3800   12.3900
   12.4000   12.4100   12.4200   12.4300   12.4400   12.4500   12.4600   12.4700
   12.4800   12.4900   12.5000   12.5100   12.5200   12.5300   12.5400   12.5500
   12.5600   12.5700   12.5800   12.5900   12.6000   12.6100   12.6200   12.6300
   12.6400   12.6500   12.6600   12.6700   12.6800   12.6900   12.7000   12.7100
   12.7200   12.7300   12.7400   12.7500   12.7600   12.7700   12.7800   12.7900
   12.8000   12.8100   12.8200   12.8300   12.8400   12.8500   12.8600   12.8700
   12.8800   12.8900   12.9000   12.9100   12.9200   12.9300   12.9400   12.9500
   12.9600   12.9700   12.9800   12.9900   13.0000   13.0100   13.0200   13.0300
   13.0400   13.0500   13.0600   13.0700   13.0800   13.0900   13.1000   13.1100
   13.1200   13.1300   13.1400   13.1500   13.1600   13.1700   13.1800   13.1900
   13.2000   13.2100   13.2200   13.2300   13.2400   13.2500   13.2600   13.2700
   13.2800   13.2900   13.3000   13.3100   13.3200   13.3300   13.3400   13.3500
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</UPF>