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82_Pb_14_3.0_3.1_pbe_n_v1.0.upf
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82_Pb_14_3.0_3.1_pbe_n_v1.0.upf
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<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): 12 Ha #
# Ecut (1e-4 Ha/atom accuracy): 14 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.44 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.41 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
Pb 82.00 12 3 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 10.00
4 0 2.00
4 1 6.00
4 2 10.00
5 0 2.00
5 1 6.00
4 3 14.00
5 2 10.00
6 0 2.00
6 1 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 3.09860 -0.44247 4 7 3.13049
1 2.96143 -0.12854 4 9 4.37870
2 3.10000 -0.77825 4 7 4.97968
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.90000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.70000
1 2 2.70000
2 2 1.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 6.00000 1.34000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-15.00 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="Pb"
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=" 14.00"
total_psenergy=" -1.11279924335E+02"
rho_cutoff=" 1.69100000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1692"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real" size="1692" columns="8">
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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
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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
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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
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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
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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
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11.4400 11.4500 11.4600 11.4700 11.4800 11.4900 11.5000 11.5100
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14.8000 14.8100 14.8200 14.8300 14.8400 14.8500 14.8600 14.8700
14.8800 14.8900 14.9000 14.9100 14.9200 14.9300 14.9400 14.9500
14.9600 14.9700 14.9800 14.9900 15.0000 15.0100 15.0200 15.0300
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15.2800 15.2900 15.3000 15.3100 15.3200 15.3300 15.3400 15.3500
15.3600 15.3700 15.3800 15.3900 15.4000 15.4100 15.4200 15.4300
15.4400 15.4500 15.4600 15.4700 15.4800 15.4900 15.5000 15.5100
15.5200 15.5300 15.5400 15.5500 15.5600 15.5700 15.5800 15.5900
15.6000 15.6100 15.6200 15.6300 15.6400 15.6500 15.6600 15.6700
15.6800 15.6900 15.7000 15.7100 15.7200 15.7300 15.7400 15.7500
15.7600 15.7700 15.7800 15.7900 15.8000 15.8100 15.8200 15.8300
15.8400 15.8500 15.8600 15.8700 15.8800 15.8900 15.9000 15.9100
15.9200 15.9300 15.9400 15.9500 15.9600 15.9700 15.9800 15.9900
16.0000 16.0100 16.0200 16.0300 16.0400 16.0500 16.0600 16.0700
16.0800 16.0900 16.1000 16.1100 16.1200 16.1300 16.1400 16.1500
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16.2400 16.2500 16.2600 16.2700 16.2800 16.2900 16.3000 16.3100
16.3200 16.3300 16.3400 16.3500 16.3600 16.3700 16.3800 16.3900
16.4000 16.4100 16.4200 16.4300 16.4400 16.4500 16.4600 16.4700
16.4800 16.4900 16.5000 16.5100 16.5200 16.5300 16.5400 16.5500
16.5600 16.5700 16.5800 16.5900 16.6000 16.6100 16.6200 16.6300
16.6400 16.6500 16.6600 16.6700 16.6800 16.6900 16.7000 16.7100
16.7200 16.7300 16.7400 16.7500 16.7600 16.7700 16.7800 16.7900
16.8000 16.8100 16.8200 16.8300 16.8400 16.8500 16.8600 16.8700
16.8800 16.8900 16.9000 16.9100
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