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20_Ca_10_2.3_2.7_pbe_n_v1.0.upf
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20_Ca_10_2.3_2.7_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): 13 Ha #
# Ecut (1e-4 Ha/atom accuracy): 16 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.42 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.38 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
Ca 20.00 3 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
4 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 2.27052 -1.73059 4 7 6.04496
1 2.50000 -1.02928 4 7 6.00000
2 2.65251 0.00000 4 8 5.94334
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.76362 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.59218
1 2 2.00000
2 2 2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 6.00000 1.28000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-12.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
4.00 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="Ca"
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=" -7.37051399223E+01"
rho_cutoff=" 1.75100000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1752"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real" size="1752" 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
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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
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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
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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
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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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8.1600 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
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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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15.5200 15.5300 15.5400 15.5500 15.5600 15.5700 15.5800 15.5900
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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
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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
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16.9600 16.9700 16.9800 16.9900 17.0000 17.0100 17.0200 17.0300
17.0400 17.0500 17.0600 17.0700 17.0800 17.0900 17.1000 17.1100
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17.2800 17.2900 17.3000 17.3100 17.3200 17.3300 17.3400 17.3500
17.3600 17.3700 17.3800 17.3900 17.4000 17.4100 17.4200 17.4300
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