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|
<?xml version="1.0" encoding="UTF-8"?>
<UPF version="2.0.1">
<PP_INFO><![CDATA[
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Author: ADC
Generation date: 27May2022
Pseudopotential type: PAW
Element: Ra
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 78. Ry
Suggested minimum cutoff for charge density: 523. 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 1.200 2.000 -2.569906
7S 2 0 2.00 1.200 2.000 -0.241172
6P 2 1 6.00 1.200 2.200 -1.218523
5D 3 2 10.00 0.850 1.500 -5.086219
Generation configuration:
6S 1 0 2.00 1.200 2.000 -2.569920
7S 2 0 2.00 1.200 2.000 -0.241177
7S 2 0 0.00 1.200 2.000 6.000000
6P 2 1 6.00 1.200 2.200 -1.218533
7P 3 1 0.00 1.200 2.200 6.500000
5D 3 2 10.00 0.850 1.500 -5.086235
5D 3 2 -2.00 0.850 1.500 -3.200000
Pseudization used: troullier-martins
]]>
<PP_INPUTFILE><![CDATA[
&input
title='Ra',
zed=88.,
rel=1,
config='[Xe] 4f14.0 5d10.0 6s2.0 6p6.0 6d0. 7s2. 7p0.',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='Ra.pbe-spdn-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=1.2,
tm=.true.
/
7
6S 1 0 2.00 0.00 1.20 2.00 0.0
7S 2 0 2.00 0.00 1.20 2.00 0.0
7S 2 0 0.00 6.00 1.20 2.00 0.0
6P 2 1 6.00 0.00 1.20 2.20 0.0
7P 3 1 0.00 6.50 1.20 2.20 0.0
5D 3 2 10.00 0.00 0.85 1.50 0.0
5D 3 2 -2.00 -3.20 0.85 1.50 0.0
]]></PP_INPUTFILE>
</PP_INFO>
<!--
END OF HUMAN READABLE SECTION
-->
<PP_HEADER generated="Generated using "atomic" code by A. Dal Corso v.6.3MaX" author="ADC" date="27May2022" comment="" element="Ra" 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="2.000000000000e1" total_psenergy="-1.118351854479e3" wfc_cutoff="7.825908558359e1" rho_cutoff="5.234225540117e2" l_max="2" l_max_rho="4" l_local="-1" mesh_size="1287" number_of_wfc="4" number_of_proj="7"/>
<PP_MESH dx="1.250000000000e-2" mesh="1287" xmin="-7.000000000000e0" rmax="1.000000000000e2" zmesh="8.800000000000e1">
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<PP_AUGMENTATION q_with_l="true" nqf="0" nqlc="5" shape="PSQ" cutoff_r="-1.000000000000000e0" cutoff_r_index="1001" augmentation_epsilon="1.000000000000000e-12" l_max_aug="4">
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<!-- augmentation charge multipoles (only for PAW) -->
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<PP_QIJL.1.1.0 first_index="1" second_index="1" composite_index="1" angular_momentum="0">
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</PP_GIPAW_CORE_ORBITAL.13>
</PP_GIPAW_CORE_ORBITALS>
</PP_GIPAW>
</UPF>
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