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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: 23May2022
Pseudopotential type: USPP
Element: At
Functional: PBE
Suggested minimum cutoff for wavefunctions: 50. Ry
Suggested minimum cutoff for charge density: 471. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
6S 1 0 2.00 1.600 1.700 -1.423969
6P 2 1 5.00 1.800 2.000 -0.490008
5D 3 2 10.00 0.900 1.550 -2.912287
Generation configuration:
6S 1 0 2.00 1.600 1.700 -1.423961
6S 1 0 0.00 1.600 1.700 4.000000
6P 2 1 5.00 1.800 2.000 -0.490006
6P 2 1 0.00 1.800 2.000 7.000000
5D 3 2 10.00 0.900 1.550 -2.912286
5D 3 2 0.00 0.900 1.550 5.500000
Pseudization used: troullier-martins
]]>
<PP_INPUTFILE><![CDATA[
&input
title='At',
zed=85.,
rel=1,
config='[Xe] 4f14 6s2 6p5 5d10',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.false.,
pseudotype=3,
file_pseudopw='At.pbe-dn-rrkjus_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.9,
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.3,
tm=.true.
/
6
6S 1 0 2.00 0.00 1.60 1.70 0.0
6S 1 0 0.00 4.00 1.60 1.70 0.0
6P 2 1 5.00 0.00 1.80 2.00 0.0
6P 2 1 0.00 7.00 1.80 2.00 0.0
5D 3 2 10.00 0.00 0.90 1.55 0.0
5D 3 2 0.00 5.50 0.90 1.55 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="23May2022" comment="" element="At" pseudo_type="USPP" relativistic="scalar" is_ultrasoft="true" is_paw="false" is_coulomb="false" has_so="false" has_wfc="false" has_gipaw="true" paw_as_gipaw="false" core_correction="true" functional="PBE" z_valence="1.700000000000e1" total_psenergy="-2.203512307875e2" wfc_cutoff="5.033384950342e1" rho_cutoff="4.708593709027e2" l_max="2" l_max_rho="4" l_local="-1" mesh_size="1285" number_of_wfc="3" number_of_proj="6"/>
<PP_MESH dx="1.250000000000e-2" mesh="1285" xmin="-7.000000000000e0" rmax="1.000000000000e2" zmesh="8.500000000000e1">
<PP_R>
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