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burai/pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF

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<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.1.2
Author: ADC
Generation date: 30Jul2016
Pseudopotential type: PAW
Element: N
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 44. Ry
Suggested minimum cutoff for charge density: 320. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.2000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
2S 1 0 2.00 1.000 1.300 -1.365820
2P 2 1 3.00 0.900 1.350 -0.521110
Generation configuration:
2S 1 0 2.00 1.000 1.300 -1.365812
2S 1 0 0.00 1.000 1.300 2.000000
2P 2 1 3.00 0.900 1.350 -0.521105
2P 2 1 0.00 0.900 1.350 0.050000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='N',
zed=7.,
rel=1,
config='[He] 2s2 2p3',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='N.pbe-n-kjpaw_psl.1.0.0.UPF',
author='ADC',
lloc=-1,
rcloc=1.2
which_augfun='PSQ',
rmatch_augfun_nc=.true.,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.7,
tm=.true.
/
4
2S 1 0 2.00 0.00 1.00 1.30 0.0
2S 1 0 0.00 2.00 1.00 1.30 0.0
2P 2 1 3.00 0.00 0.90 1.35 0.0
2P 2 1 0.00 0.05 0.90 1.35 0.0
</PP_INPUTFILE>
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated='Generated using "atomic" code by A. Dal Corso v.5.1.2'
author="ADC"
date="30Jul2016"
comment=""
element=" N"
pseudo_type="PAW"
relativistic="scalar"
is_ultrasoft="T"
is_paw="T"
is_coulomb="F"
has_so="F"
has_wfc="T"
has_gipaw="T"
paw_as_gipaw="T"
core_correction="T"
functional=" SLA PW PBX PBC"
z_valence="5.000000000000000E+000"
total_psenergy="-2.760765437299232E+001"
wfc_cutoff="4.391651096637379E+001"
rho_cutoff="3.202708114553070E+002"
l_max="1"
l_max_rho="2"
l_local="-1"
mesh_size="1085"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1085" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="7.000000000000000E+000">
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</PP_GIPAW_CORE_ORBITALS>
</PP_GIPAW>
</UPF>
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