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<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Author: TM
Generation date: 10Apr2014
Pseudopotential type: NC
Element: Fe
Functional: LDA
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 0 2.2000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
4P 2 1 0.00 2.400 2.400 -0.105500
3D 3 2 6.00 2.200 2.200 -0.569649
4S 1 0 2.00 2.617 2.617 -0.403421
Generation configuration:
4P 2 1 0.00 2.400 2.400 -0.105501
3D 3 2 6.00 2.200 2.200 -0.569648
4S 1 0 2.00 2.200 2.200 -0.403420
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='Fe',
zed=26.,
rel=1,
config='[Ar] 4s2.0 3d6. 4p0',
iswitch=3,
dft='LDA'
/
&inputp
pseudotype=2,
file_pseudopw='Fe.pz-n-nc.UPF',
author='TM',
lloc=0,
nlcc=.true.,
tm=.true.
/
3
4P 2 1 0.00 0.00 2.40 2.40 0.0
3D 3 2 6.00 0.00 2.20 2.20 0.0
4S 1 0 2.00 0.00 2.20 2.20 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869'
author="TM"
date="10Apr2014"
comment=""
element="Fe"
pseudo_type="NC"
relativistic="scalar"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
paw_as_gipaw="F"
core_correction="T"
functional="LDA"
z_valence="8.000000000000000E+000"
total_psenergy="-5.402229811380978E+001"
wfc_cutoff="0.000000000000000E+000"
rho_cutoff="0.000000000000000E+000"
l_max="2"
l_max_rho="4"
l_local="0"
mesh_size="1191"
number_of_wfc="3"
number_of_proj="2"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1191" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="2.600000000000000E+001">
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</PP_RHOATOM>
</UPF>
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