File: Np.paw.z_15.ld1.uni-marburg.v0.upf

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quantum-espresso-data-sssp 1.3.0-3
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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 &quot;atomic&quot; 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"/>
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    <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">
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      <!-- augmentation charge multipoles (only for PAW) -->
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        </PP_GIPAW_CORE_ORBITAL.13>
    </PP_GIPAW_CORE_ORBITALS>
  </PP_GIPAW>
</UPF>