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6193 lines (6187 loc) · 321 KB
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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): 10 Ha #
# Ecut (1e-4 Ha/atom accuracy): 13 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.48 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.42 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
Sr 38.00 6 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
5 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 2.50000 -1.50306 4 9 5.50000
1 2.32660 -0.83870 4 8 6.05526
2 2.50000 0.10000 4 9 6.40000
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 2.01320 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.37348
1 2 3.00000
2 2 3.50000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 6.00000 1.35000
#
# 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="Sr"
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=" -6.26799878870E+01"
rho_cutoff=" 1.83500000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1836"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real" size="1836" columns="8">
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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
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2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700
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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
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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
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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
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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
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4.1600 4.1700 4.1800 4.1900 4.2000 4.2100 4.2200 4.2300
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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
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4.6400 4.6500 4.6600 4.6700 4.6800 4.6900 4.7000 4.7100
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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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5.2000 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
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5.6000 5.6100 5.6200 5.6300 5.6400 5.6500 5.6600 5.6700
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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
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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
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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
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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
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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
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
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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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12.5600 12.5700 12.5800 12.5900 12.6000 12.6100 12.6200 12.6300
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13.2800 13.2900 13.3000 13.3100 13.3200 13.3300 13.3400 13.3500
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15.2800 15.2900 15.3000 15.3100 15.3200 15.3300 15.3400 15.3500
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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
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15.9200 15.9300 15.9400 15.9500 15.9600 15.9700 15.9800 15.9900
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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 16.9200 16.9300 16.9400 16.9500
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
17.1200 17.1300 17.1400 17.1500 17.1600 17.1700 17.1800 17.1900
17.2000 17.2100 17.2200 17.2300 17.2400 17.2500 17.2600 17.2700
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
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
17.8400 17.8500 17.8600 17.8700 17.8800 17.8900 17.9000 17.9100
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
18.0800 18.0900 18.1000 18.1100 18.1200 18.1300 18.1400 18.1500
18.1600 18.1700 18.1800 18.1900 18.2000 18.2100 18.2200 18.2300
18.2400 18.2500 18.2600 18.2700 18.2800 18.2900 18.3000 18.3100
18.3200 18.3300 18.3400 18.3500
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