mirror of https://gitlab.com/QEF/q-e.git
21 lines
404 B
Plaintext
21 lines
404 B
Plaintext
&input
|
|
title='S',
|
|
zed=16.0,
|
|
rel=2,
|
|
config='[Ne] 3s2 3p4 3d-1'
|
|
iswitch=3,
|
|
dft='LDA',
|
|
/
|
|
&inputp
|
|
lloc=2,
|
|
pseudotype=2,
|
|
file_pseudopw='S.rel-pz-rrkj.UPF',
|
|
author='ADC',
|
|
/
|
|
5
|
|
3S 1 0 2.00 0.00 1.90 1.90 0.50
|
|
3P 2 1 2.00 0.00 2.10 2.10 0.50
|
|
3P 2 1 2.00 0.00 2.10 2.10 1.50
|
|
3D 3 2 -2.00 0.25 1.90 1.90 1.50
|
|
3D 3 2 -2.00 0.25 1.90 1.90 2.50
|