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burai/pseudopot/B.pbe-n-rrkjus_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: USPP
Element: B
Functional: PBE
Suggested minimum cutoff for wavefunctions: 43. Ry
Suggested minimum cutoff for charge density: 325. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.2000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
2S 1 0 2.00 1.000 1.200 -0.694057
2P 2 1 1.00 1.000 1.400 -0.265108
Generation configuration:
2S 1 0 2.00 1.000 1.200 -0.694053
2S 1 0 0.00 1.000 1.200 3.000000
2P 2 1 1.00 1.000 1.400 -0.265108
2P 2 1 0.00 1.000 1.400 1.500000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='B',
zed=5.,
rel=1,
config='[He] 2s2 2p1',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.false.,
pseudotype=3,
file_pseudopw='B.pbe-n-rrkjus_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.2
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.9,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.20 0.0
2S 1 0 0.00 3.00 1.00 1.20 0.0
2P 2 1 1.00 0.00 1.00 1.40 0.0
2P 2 1 0.00 1.50 1.00 1.40 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=" B"
pseudo_type="USPP"
relativistic="scalar"
is_ultrasoft="T"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="T"
paw_as_gipaw="F"
core_correction="T"
functional="PBE"
z_valence="3.000000000000000E+000"
total_psenergy="-5.821856354455294E+000"
wfc_cutoff="4.258872771444758E+001"
rho_cutoff="3.245670378597175E+002"
l_max="1"
l_max_rho="2"
l_local="-1"
mesh_size="1059"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1059" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="5.000000000000000E+000">
<PP_R type="real" size="1059" columns="4">
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</UPF>
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