quantum-espresso/PP/simple_transport/examples/scf/As.pbe-n-kjpaw_psl.0.2.upf

12350 lines
1.1 MiB

<UPF version="2.0.1">
<PP_INFO>
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Author: ADC
Generation date: 10Apr2014
Pseudopotential type: PAW
Element: As
Functional: SLA PW PBX PBC
Suggested minimum cutoff for wavefunctions: 20. Ry
Suggested minimum cutoff for charge density: 103. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
L component and cutoff radius for Local Potential: 2 2.0000
Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
4S 1 0 2.00 1.700 1.800 -1.065286
4P 2 1 3.00 1.900 2.000 -0.381818
Generation configuration:
4S 1 0 2.00 1.700 1.800 -1.065283
4S 1 0 0.00 1.700 1.800 0.400000
4P 2 1 3.00 1.900 2.000 -0.381816
4P 2 1 0.00 1.900 2.000 0.400000
4D 3 2 -2.00 2.000 2.000 0.500000
Pseudization used: troullier-martins
<PP_INPUTFILE>
&input
title='As',
zed=33.,
rel=1,
config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='As.pbe-n-kjpaw_psl.0.2.UPF',
author='ADC',
lloc=2,
which_augfun ='PSQ',
rmatch_augfun= 1.6,
nlcc=.true.,
new_core_ps=.true.,
rcore=1.6,
tm=.true.
lgipaw_reconstruction=.true.
use_paw_as_gipaw=.true.
/
5
4S 1 0 2.00 0.00 1.70 1.80 0.0
4S 1 0 0.00 0.40 1.70 1.80 0.0
4P 2 1 3.00 0.00 1.90 2.00 0.0
4P 2 1 0.00 0.40 1.90 2.00 0.0
4D 3 2 -2.00 0.50 2.00 2.00 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="ADC"
date="10Apr2014"
comment=""
element="As"
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="-1.756492685342342E+002"
wfc_cutoff="1.990675496448887E+001"
rho_cutoff="1.031374548506744E+002"
l_max="1"
l_max_rho="2"
l_local="2"
mesh_size="1209"
number_of_wfc="2"
number_of_proj="4"/>
<PP_MESH dx="1.250000000000000E-002" mesh="1209" xmin="-7.000000000000000E+000" rmax="1.000000000000000E+002"
zmesh="3.300000000000000E+001">
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