mirror of https://gitlab.com/QEF/q-e.git
35 lines
678 B
Plaintext
35 lines
678 B
Plaintext
&input
|
|
title='Li'
|
|
prefix='Li/ld1',
|
|
zed=3,
|
|
config='1s2 2s1 2p0 3d-2'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
nld=2,
|
|
eminld=-4,
|
|
emaxld=4,
|
|
deld=0.01d0,
|
|
rlderiv=2.45,
|
|
/
|
|
&inputp
|
|
pseudotype=3,
|
|
nlcc=.true.,
|
|
new_core_ps = .true.
|
|
rcore = 1.80
|
|
lloc=1,
|
|
file_pseudopw='Li.pbe-paw_kj.UPF'
|
|
zval=1
|
|
lpaw=.true.
|
|
lnc2paw=.false.
|
|
which_augfun ='PSQ'
|
|
rmatch_augfun= 2.0000
|
|
author='"Lorenzo Paulatto" <paulatto@sissa.it>'
|
|
tm = .true.
|
|
file_screen='Li/ld1.scr'
|
|
!nX n l occ nrg rmin rcut
|
|
/
|
|
3
|
|
2S 1 0 1.00 0.00 1.50 2.05
|
|
2S 1 0 0.00 1.05 1.50 2.05
|
|
2P 2 1 0.00 1.80 2.00 2.00
|