|
&input
|
|
title='Sb'
|
|
zed=51.
|
|
rel=1,
|
|
config='[Kr] 4d10.0 5s2.0 5p3.0 5d-2.0'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
/
|
|
&inputp
|
|
lloc=0,
|
|
pseudotype=2,
|
|
file_pseudopw='Sb.pbe-rrkj.UPF',
|
|
author='ADC',
|
|
/
|
|
3
|
|
5P 2 1 3.00 0.00 2.70 2.70 1
|
|
5D 3 2 -2.00 0.20 2.70 2.70 1
|
|
5S 1 0 2.00 0.00 1.90 1.90 1
|