mirror of https://gitlab.com/QEF/q-e.git
36 lines
711 B
Plaintext
36 lines
711 B
Plaintext
&input
|
|
title='C'
|
|
prefix='C/ld1',
|
|
zed=6,
|
|
config='[He] 2s2 2p2 3d-2'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
nld=3,
|
|
eminld=-4,
|
|
emaxld=4,
|
|
deld=0.01d0,
|
|
rlderiv=1.65,
|
|
/
|
|
&inputp
|
|
pseudotype=3,
|
|
nlcc=.true.,
|
|
new_core_ps = .true.
|
|
rcore = 0.8
|
|
lloc=2,
|
|
file_pseudopw='C.pbe-paw_kj.UPF'
|
|
zval=4
|
|
lpaw=.true.
|
|
lnc2paw=.false.
|
|
which_augfun ='BESSEL'
|
|
rmatch_augfun= 1.1000
|
|
author='"Lorenzo Paulatto" <paulatto@sissa.it>'
|
|
tm=.true.
|
|
!nX n l occ nrg rmin rcut
|
|
/
|
|
5
|
|
2S 1 0 2.00 0.00 1.00 1.30
|
|
2S 1 0 0.00 0.05 1.00 1.30
|
|
2P 2 1 2.00 0.00 1.00 1.45
|
|
2P 2 1 0.00 0.05 1.00 1.45
|
|
3D 3 2 -2.00 0.10 1.10 1.10
|