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56_Ba_10_2.8_2.8_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): 8 Ha #
# Ecut (1e-4 Ha/atom accuracy): 11 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.54 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.46 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
Ba 56.00 9 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
6 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
3
#
# l, rc, ep, ncon, nbas, qcut
0 2.80000 -1.23752 4 7 5.33639
1 2.80000 -0.68855 4 8 4.28476
2 2.80000 0.10000 4 8 5.90000
3 2.80000 0.10000 4 8 5.90000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 2.00000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.11882
1 2 2.50000
2 2 3.00000
3 2 1.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 5.00000 1.25000
#
# 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="Ba"
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=" 10.00"
total_psenergy=" -5.19450131856E+01"
rho_cutoff=" 1.94900000000E+01"
l_max="3"
l_local="-1"
mesh_size=" 1950"
number_of_wfc="3"
number_of_proj="8"/>
<PP_MESH>
<PP_R type="real" size="1950" 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
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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
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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
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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
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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
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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
13.3600 13.3700 13.3800 13.3900 13.4000 13.4100 13.4200 13.4300
13.4400 13.4500 13.4600 13.4700 13.4800 13.4900 13.5000 13.5100
13.5200 13.5300 13.5400 13.5500 13.5600 13.5700 13.5800 13.5900
13.6000 13.6100 13.6200 13.6300 13.6400 13.6500 13.6600 13.6700
13.6800 13.6900 13.7000 13.7100 13.7200 13.7300 13.7400 13.7500
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13.9200 13.9300 13.9400 13.9500 13.9600 13.9700 13.9800 13.9900
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15.6000 15.6100 15.6200 15.6300 15.6400 15.6500 15.6600 15.6700
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16.4800 16.4900 16.5000 16.5100 16.5200 16.5300 16.5400 16.5500
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16.9600 16.9700 16.9800 16.9900 17.0000 17.0100 17.0200 17.0300
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17.2800 17.2900 17.3000 17.3100 17.3200 17.3300 17.3400 17.3500
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17.4400 17.4500 17.4600 17.4700 17.4800 17.4900 17.5000 17.5100
17.5200 17.5300 17.5400 17.5500 17.5600 17.5700 17.5800 17.5900
17.6000 17.6100 17.6200 17.6300 17.6400 17.6500 17.6600 17.6700
17.6800 17.6900 17.7000 17.7100 17.7200 17.7300 17.7400 17.7500
17.7600 17.7700 17.7800 17.7900 17.8000 17.8100 17.8200 17.8300
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17.9200 17.9300 17.9400 17.9500 17.9600 17.9700 17.9800 17.9900
18.0000 18.0100 18.0200 18.0300 18.0400 18.0500 18.0600 18.0700
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18.2400 18.2500 18.2600 18.2700 18.2800 18.2900 18.3000 18.3100
18.3200 18.3300 18.3400 18.3500 18.3600 18.3700 18.3800 18.3900
18.4000 18.4100 18.4200 18.4300 18.4400 18.4500 18.4600 18.4700
18.4800 18.4900 18.5000 18.5100 18.5200 18.5300 18.5400 18.5500
18.5600 18.5700 18.5800 18.5900 18.6000 18.6100 18.6200 18.6300
18.6400 18.6500 18.6600 18.6700 18.6800 18.6900 18.7000 18.7100
18.7200 18.7300 18.7400 18.7500 18.7600 18.7700 18.7800 18.7900
18.8000 18.8100 18.8200 18.8300 18.8400 18.8500 18.8600 18.8700
18.8800 18.8900 18.9000 18.9100 18.9200 18.9300 18.9400 18.9500
18.9600 18.9700 18.9800 18.9900 19.0000 19.0100 19.0200 19.0300
19.0400 19.0500 19.0600 19.0700 19.0800 19.0900 19.1000 19.1100
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19.2000 19.2100 19.2200 19.2300 19.2400 19.2500 19.2600 19.2700
19.2800 19.2900 19.3000 19.3100 19.3200 19.3300 19.3400 19.3500
19.3600 19.3700 19.3800 19.3900 19.4000 19.4100 19.4200 19.4300
19.4400 19.4500 19.4600 19.4700 19.4800 19.4900
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