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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: MS
Generation date: 20Mar2023
Pseudopotential type: PAW
Element: Np
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 49. Ry
Suggested minimum cutoff for charge density: 287. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential according to Troullier-Martins recipe, cutoff radius: 1.3000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
6S 1 0 2.00 1.300 1.600 -3.671659
7S 2 0 2.00 1.300 1.600 -0.316328
6P 2 1 6.00 1.400 2.000 -1.763363
6D 3 2 1.00 1.400 2.200 -0.166302
5F 4 3 4.00 1.400 1.800 -0.313933
Generation configuration:
6S 1 0 2.00 1.300 1.600 -3.671688
7S 2 0 2.00 1.300 1.600 -0.316338
6P 2 1 6.00 1.400 2.000 -1.763388
7P 3 1 0.00 1.400 2.000 3.500000
6D 3 2 1.00 1.400 2.200 -0.166315
6D 3 2 0.00 1.400 2.200 2.500000
5F 4 3 4.00 1.400 1.800 -0.313960
5F 4 3 0.00 1.400 2.300 0.500000
Pseudization used: troullier-martins
]]>
<PP_INPUTFILE><![CDATA[
&input
title = 'Neptunium'
atom = 'Np',
dft = 'pbe',
config = '[Rn] 5f4.0 6d1.0 7s2.0 7p0',
rel = 1,
iswitch = 3
/
&inputp
lpaw=.true.
pseudotype=3,
file_pseudopw='Np.pbe-spn-kjpaw_MS.UPF',
author='MS',
lloc = -2,
rcloc = 1.3
nlcc = .true.
new_core_ps=.true.
rcore = 1.15,
which_augfun='PSQ',
rmatch_augfun = 1.40,
rmatch_augfun_nc = .true.,
tm=.true.,
lgipaw_reconstruction=.true.,
use_paw_as_gipaw=.true.,
/
8
6S 1 0 2.00 0.00 1.30 1.60 0.0
7S 2 0 2.00 0.00 1.30 1.60 0.0
6P 2 1 6.00 0.00 1.40 2.00 0.0
7P 3 1 0.00 3.50 1.40 2.00 0.0
6D 3 2 1.00 0.00 1.40 2.20 0.0
6D 3 2 0.00 2.50 1.40 2.20 0.0
5F 4 3 4.00 0.00 1.40 1.80 0.0
5F 4 3 0.00 0.50 1.40 2.30 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="MS" date="20Mar2023" comment="" element="Np" 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="1.500000000000e1" total_psenergy="-1.062420159110e3" wfc_cutoff="4.901332498417e1" rho_cutoff="2.871268583698e2" l_max="3" l_max_rho="6" l_local="-2" mesh_size="1293" number_of_wfc="5" number_of_proj="8"/>
<PP_MESH dx="1.250000000000e-2" mesh="1293" xmin="-7.000000000000e0" rmax="1.000000000000e2" zmesh="9.300000000000e1">
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<PP_DIJ>
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</PP_DIJ>
<PP_AUGMENTATION q_with_l="true" nqf="0" nqlc="7" shape="PSQ" cutoff_r="1.400000000000000e0" cutoff_r_index="1009" augmentation_epsilon="1.000000000000000e-12" l_max_aug="6">
<PP_Q>
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</PP_Q>
<!-- augmentation charge multipoles (only for PAW) -->
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</PP_MULTIPOLES>
<PP_QIJL.1.1.0 first_index="1" second_index="1" composite_index="1" angular_momentum="0">
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