mirror of https://gitlab.com/QEF/q-e.git
20 lines
354 B
Plaintext
20 lines
354 B
Plaintext
&input
|
|
title='H'
|
|
zed=1.0
|
|
rel=2,
|
|
config='1s1.0 2p-1.0'
|
|
iswitch=3,
|
|
dft='LDA'
|
|
/
|
|
&inputp
|
|
lloc=1,
|
|
pseudotype=3,
|
|
file_pseudopw='H.rel-pz-rrkjus.UPF',
|
|
author='ADC',
|
|
/
|
|
4
|
|
1S 1 0 1.00 0.00 1.00 1.10 0.5
|
|
1S 1 0 0.00 -0.10 1.00 1.10 0.5
|
|
2P 2 1 0.00 0.10 1.10 1.10 0.5
|
|
2P 2 1 0.00 0.10 1.10 1.10 1.5
|