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|
<UPF version="2.0.1">
<PP_INFO>
This pseudopotential file has been produced using the code
ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential)
scalar-relativistic version 3.3.1 12/12/2017 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
Rh 45.00 6 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 10.00
4 0 2.00
4 1 6.00
5 0 2.00
4 2 7.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 2.40816 -3.16433 5 8 5.70251
1 2.55616 -1.97988 5 8 5.59007
2 2.58683 -0.31897 5 8 5.53303
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.53047 0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 2.96888
1 2 1.93145
2 2 1.61536
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
0 0.00000 0.00000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-5.00 3.00 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="180627"
comment=""
element="Rh"
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="F"
functional="PBE"
z_valence=" 17.00"
total_psenergy=" -2.16210692785E+02"
rho_cutoff=" 1.44100000000E+01"
l_max="2"
l_local="-1"
mesh_size=" 1442"
number_of_wfc="4"
number_of_proj="6"/>
<PP_MESH>
<PP_R type="real" size="1442" 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
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
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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
3.4400 3.4500 3.4600 3.4700 3.4800 3.4900 3.5000 3.5100
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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
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
5.9200 5.9300 5.9400 5.9500 5.9600 5.9700 5.9800 5.9900
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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
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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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7.2000 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
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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
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10.3200 10.3300 10.3400 10.3500 10.3600 10.3700 10.3800 10.3900
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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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11.5200 11.5300 11.5400 11.5500 11.5600 11.5700 11.5800 11.5900
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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
12.0000 12.0100 12.0200 12.0300 12.0400 12.0500 12.0600 12.0700
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