mirror of https://gitlab.com/QEF/q-e.git
20 lines
356 B
Plaintext
20 lines
356 B
Plaintext
&input
|
|
title='Ag'
|
|
zed=47.
|
|
rel=1,
|
|
config='[Kr] 4d10.0 5s1.0 5p0.0'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
/
|
|
&inputp
|
|
lloc=0,
|
|
pseudotype=3,
|
|
file_pseudopw='Ag.pbe-rrkjus.UPF',
|
|
author='ADC',
|
|
/
|
|
4
|
|
5P 2 1 0.00 0.00 2.50 2.50 1
|
|
4D 3 2 10.00 0.00 1.80 2.40 1
|
|
4D 3 2 0.00 -0.30 1.80 2.40 1
|
|
5S 1 0 1.00 0.00 2.30 2.30 1
|