|
&input
|
|
title='Al',
|
|
zed=13.0,
|
|
rel=0,
|
|
beta=0.5,
|
|
rlderiv=2.4,
|
|
eminld=-4.0,
|
|
emaxld=4.0,
|
|
deld=0.02d0,
|
|
nld=3,
|
|
config='[Ne] 3s2 3p1 3d0 ',
|
|
iswitch=2,
|
|
dft='LDA',
|
|
/
|
|
&test
|
|
pseudotype=1,
|
|
file_pseudo='Al.rrkj3',
|
|
nconf=1,
|
|
/
|
|
2
|
|
3S 1 0 2.00 0.00 2.60 2.60 1
|
|
3P 2 1 1.00 0.00 2.90 2.90 1
|