mirror of https://gitlab.com/QEF/q-e.git
35 lines
911 B
Plaintext
35 lines
911 B
Plaintext
&INPUT
|
|
title =''
|
|
|
|
!! either zed or atom
|
|
zed = ! atomic number
|
|
!atom = ! atomic symbol
|
|
|
|
rel = 1 ! allowed values: 0, 1, 2
|
|
|
|
config = '',
|
|
iswitch = ! allowed values: 1, 2, 3, 4
|
|
dft = 'PBE'
|
|
/
|
|
|
|
&INPUTP
|
|
lpaw =
|
|
pseudotype = ! allowed values: 1, 2, 3
|
|
file_pseudopw = ''
|
|
author = '',
|
|
|
|
lloc =
|
|
rcloc =
|
|
which_augfun = ! allowed values: 'PSQ'; for PAW: 'BESSEL', 'GAUSS' , 'BG'
|
|
rmatch_augfun_nc = ! .true. | .false.
|
|
nlcc = ! .true. | .false.
|
|
new_core_ps = ! .true. | .false.
|
|
rcore =
|
|
tm = ! .true. | .false.
|
|
/
|
|
nwfs
|
|
nls(1) nns(1) lls(1) ocs(1) ener(1) rcut(1) rcutus(1) [ jjs(1) ]
|
|
nls(2) nns(2) lls(2) ocs(2) ener(2) rcut(2) rcutus(2) [ jjs(2) ]
|
|
. . .
|
|
nls(nwfs) nns(nwfs) lls(nwfs) ocs(nwfs) ener(nwfs) rcut(nwfs) rcutus(nwfs) [ jjs(nwfs) ]
|