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21_Sc_11_2.4_2.5_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): 17 Ha #
# Ecut (1e-4 Ha/atom accuracy): 20 Ha #
# Mesh size (1e-3 Ha/atom accuracy, 12th order FD): 0.37 Bohr #
# Mesh size (1e-4 Ha/atom accuracy, 12th order FD): 0.34 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
Sc 21.00 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 1.00
4 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 2.50000 -2.02265 4 8 7.50000
1 2.50000 -1.23568 4 8 7.50000
2 2.36398 -0.11882 4 8 6.67894
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.30000 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 1.86892
1 2 2.00000
2 2 2.00000
#
# 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="Sc"
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=" 11.00"
total_psenergy=" -9.29733089066E+01"
rho_cutoff=" 1.64900000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1650"
number_of_wfc="4"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real" size="1650" columns="8">
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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
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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
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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
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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
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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
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3.6800 3.6900 3.7000 3.7100 3.7200 3.7300 3.7400 3.7500
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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
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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
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
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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
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13.9200 13.9300 13.9400 13.9500 13.9600 13.9700 13.9800 13.9900
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14.2400 14.2500 14.2600 14.2700 14.2800 14.2900 14.3000 14.3100
14.3200 14.3300 14.3400 14.3500 14.3600 14.3700 14.3800 14.3900
14.4000 14.4100 14.4200 14.4300 14.4400 14.4500 14.4600 14.4700
14.4800 14.4900 14.5000 14.5100 14.5200 14.5300 14.5400 14.5500
14.5600 14.5700 14.5800 14.5900 14.6000 14.6100 14.6200 14.6300
14.6400 14.6500 14.6600 14.6700 14.6800 14.6900 14.7000 14.7100
14.7200 14.7300 14.7400 14.7500 14.7600 14.7700 14.7800 14.7900
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
15.0400 15.0500 15.0600 15.0700 15.0800 15.0900 15.1000 15.1100
15.1200 15.1300 15.1400 15.1500 15.1600 15.1700 15.1800 15.1900
15.2000 15.2100 15.2200 15.2300 15.2400 15.2500 15.2600 15.2700
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
16.1600 16.1700 16.1800 16.1900 16.2000 16.2100 16.2200 16.2300
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
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