|||
We can obtain the Pseudo-potential from QE homepage, of course, we can DIY
&input
title='C',
zed=6,
rel=1,
config='[He] 2s2 2p2 3d-2',
iswitch=3,
dft='PBE'
/
&inputp
lpaw=.true.,
pseudotype=3,
file_pseudopw='C.pbe-n-kjpaw_psl.0.1.UPF',
author='Lorenzo Paulatto',
lloc=2,
which_augfun ='BESSEL',
rmatch_augfun=1.1,
nlcc=.true.,
new_core_ps=.true.,
rcore=0.8,
tm=.true.
lgipaw_reconstruction=.true.
use_paw_as_gipaw=.true.
/
5
2S 1 0 2.00 0.00 1.00 1.30 0.0
2S 1 0 0.00 0.05 1.00 1.30 0.0
2P 2 1 2.00 0.00 1.00 1.45 0.0
2P 2 1 0.00 0.05 1.00 1.45 0.0
3D 3 2 -2.00 0.10 1.10 1.10 0.0
ld1.x < pp.in
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-4-26 03:35
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社