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burai/pseudopot/Bi.pbe-dn-kjpaw_psl.1.0.0.UPF

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<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.1.2
Author: ADC
Generation date: 30Jul2016
Pseudopotential type: PAW
Element: Bi
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 45. Ry
Suggested minimum cutoff for charge density: 455. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.1000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
6S 1 0 2.00 1.700 2.000 -1.064016
6P 2 1 3.00 2.200 2.400 -0.335939
5D 3 2 10.00 0.900 1.600 -1.990504
Generation configuration:
6S 1 0 2.00 1.700 2.000 -1.064012
6S 1 0 0.00 1.700 2.000 4.000000
6P 2 1 3.00 2.200 2.400 -0.335938
6P 2 1 0.00 2.200 2.400 6.000000
5D 3 2 10.00 0.900 1.600 -1.990501
5D 3 2 0.00 0.900 1.600 6.000000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='Bi',
zed=83.,
rel=1,
config='[Xe] 4f14 6s2 6p3 5d10',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Bi.pbe-dn-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=2.1,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
/
6
6S 1 0 2.00 0.00 1.70 2.00 0.0
6S 1 0 0.00 4.00 1.70 2.00 0.0
6P 2 1 3.00 0.00 2.20 2.40 0.0
6P 2 1 0.00 6.00 2.20 2.40 0.0
5D 3 2 10.00 0.00 0.90 1.60 0.0
5D 3 2 0.00 6.00 0.90 1.60 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.1.2'
author="ADC"
date="30Jul2016"
comment=""
element="Bi"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PBX PBC"
z_valence="1.500000000000000E+001"
total_psenergy="-9.060927800161576E+002"
wfc_cutoff="4.523541214314464E+001"
rho_cutoff="4.546623035090402E+002"
l_max="2"
l_max_rho="4"
l_local="-1"
mesh_size="1283"
number_of_wfc="3"
number_of_proj="6"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1283" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="8.300000000000000E+001">
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</PP_GIPAW_CORE_ORBITALS>
</PP_GIPAW>
</UPF>
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