|
&input
|
|
title='S',
|
|
zed=16.0,
|
|
rel=1,
|
|
config='[Ne] 3s2.0 3p4.0 3d-2.0'
|
|
iswitch=3,
|
|
dft='PBE',
|
|
/
|
|
&inputp
|
|
lloc=2,
|
|
pseudotype=2,
|
|
file_pseudopw='S.pbe-rrkj.UPF',
|
|
author='ADC',
|
|
/
|
|
3
|
|
3S 1 0 2.00 0.00 1.90 1.90
|
|
3P 2 1 4.00 0.00 2.10 2.10
|
|
3D 3 2 -2.00 0.25 1.90 1.90
|