|
&input
|
|
atom='Mg',
|
|
rel=1,
|
|
config='[Ne] 3s2 3p0 3d-1'
|
|
iswitch=3,
|
|
dft='PBE',
|
|
/
|
|
&inputp
|
|
lloc=2,
|
|
pseudotype=2,
|
|
nlcc=.true.,
|
|
file_pseudopw='Mg.pbe-n-rrkj.UPF',
|
|
author='PG',
|
|
/
|
|
3
|
|
3S 1 0 2.00 0.00 2.50 2.50
|
|
3P 2 1 0.00 0.00 2.70 2.70
|
|
3D 3 2 -2.00 0.25 2.30 2.30
|