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|
<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.6.3
Author: ADC
Generation date: 6Sep2018
Pseudopotential type: PAW
Element: B
Functional: SLA PW PBX PBC
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 -0.694058
2P 2 1 1.00 1.000 1.400 -0.265109
Generation configuration:
2S 1 0 2.00 1.000 1.200 -0.694054
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 = .true.,
use_xsd=.FALSE.,
pseudotype=3,
file_pseudopw='B.pbe-n-kjpaw_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.6.3" author="ADC" date=" 6Sep2018" comment="" element=" B" pseudo_type="PAW" relativistic="scalar" is_ultrasoft="true" is_paw="true" is_coulomb="false" has_so="false" has_wfc="true" has_gipaw="true" paw_as_gipaw="true" core_correction="true" functional=" SLA PW PBX PBC" z_valence="3.000000000000e0" total_psenergy="-1.096733636160e1" wfc_cutoff="4.258873786381e1" rho_cutoff="3.245670417417e2" l_max="1" l_max_rho="2" l_local="-1" mesh_size="1059" number_of_wfc="2" number_of_proj="4"/>
<PP_MESH dx="1.250000000000e-2" mesh="1059" xmin="-7.000000000000e0" rmax="1.000000000000e2" zmesh="5.000000000000e0">
<PP_R>
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<PP_DIJ>
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</PP_DIJ>
<PP_AUGMENTATION q_with_l="true" nqf="0" nqlc="3" shape="PSQ" cutoff_r="-1.000000000000000e0" cutoff_r_index="735" augmentation_epsilon="1.000000000000000e-12" l_max_aug="2">
<PP_Q>
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</PP_Q>
<!-- augmentation charge multipoles (only for PAW) -->
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</PP_MULTIPOLES>
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</PP_GIPAW_CORE_ORBITALS>
</PP_GIPAW>
</UPF>
|