|
&input
|
|
title='As'
|
|
zed=33.
|
|
rel=1,
|
|
config='[Ar] 3d10.0 4s2.0 4p3.0 4d-2.0'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
/
|
|
&inputp
|
|
lloc=2,
|
|
pseudotype=2,
|
|
file_pseudopw='As.pbe-rrkj.UPF',
|
|
author='ADC',
|
|
/
|
|
3
|
|
4S 1 0 2.00 0.00 2.50 2.50 1
|
|
4P 2 1 3.00 0.00 2.30 2.30 1
|
|
4D 3 2 -2.00 -0.05 2.40 2.40 1
|