mirror of https://gitlab.com/QEF/q-e.git
39 lines
857 B
Plaintext
39 lines
857 B
Plaintext
&input
|
|
title='Cu'
|
|
prefix='Cu/ld1',
|
|
zed=29,
|
|
config='[Ar] 4s1.0 3d10.0 4p0.0 5p-2'
|
|
iswitch=3,
|
|
dft='PBE'
|
|
nld=3,
|
|
eminld=-4,
|
|
emaxld=4,
|
|
deld=0.01d0,
|
|
rlderiv=2.65,
|
|
/
|
|
&inputp
|
|
pseudotype=3,
|
|
nlcc=.true.,
|
|
new_core_ps = .true.
|
|
rcore=1.6
|
|
lloc= 1,
|
|
file_pseudopw='Cu.pbe-paw_kj.UPF'
|
|
zval=11
|
|
lpaw=.true.
|
|
lnc2paw=.false.
|
|
which_augfun ='BESSEL'
|
|
rmatch_augfun= 2.0000
|
|
author='"Lorenzo Paulatto" <paulatto@sissa.it>'
|
|
tm = .true.
|
|
file_screen='Cu/ld1.scr'
|
|
!nX n l occ nrg rmin rcut
|
|
/
|
|
7
|
|
3D 3 2 10.00 0.00 2.00 2.10
|
|
3D 3 2 0.00 0.15 2.00 2.10
|
|
4S 1 0 1.00 0.00 2.00 2.10
|
|
4S 1 0 0.00 0.20 2.00 2.10
|
|
4P 2 1 0.00 0.00 2.00 2.30
|
|
4P 2 1 0.00 0.50 2.00 2.30
|
|
5P 2 1 -2.00 0.60 2.20 2.20
|