|
&input
|
|
title='O',
|
|
zed=8.0,
|
|
rel=0,
|
|
beta=0.5,
|
|
rlderiv=1.5,
|
|
eminld=-4.0,
|
|
emaxld=4.0,
|
|
deld=0.02d0,
|
|
nld=3,
|
|
iswitch=2,
|
|
dft='PBE',
|
|
/
|
|
3
|
|
1S 1 0 2.0 1
|
|
2S 2 0 2.0 1
|
|
2P 2 1 4.0 1
|
|
&test
|
|
file_pseudo='OPBE.RRKJ3.UPF',
|
|
nconf=1,
|
|
/
|
|
2
|
|
2S 1 0 2.00 0.00 1.40 1.60 1
|
|
2P 2 1 4.00 0.00 1.40 1.60 1
|