mirror of https://gitlab.com/QEF/q-e.git
29 lines
638 B
Plaintext
29 lines
638 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
prefix = 'sic'
|
|
restart_mode = 'from_scratch'
|
|
wf_collect = .true.
|
|
pseudo_dir = '../../pseudo/'
|
|
outdir = './'
|
|
/
|
|
&system
|
|
ibrav = 2
|
|
celldm(1) = 8.237
|
|
nat = 2
|
|
ntyp = 2
|
|
ecutwfc = 30.0
|
|
/
|
|
&electrons
|
|
diagonalization = 'david'
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-10
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.0855 Si.pbe-nl-rrkjus_psl.1.0.0.UPF
|
|
C 12.01078 C.pbe-rrkjus.UPF
|
|
ATOMIC_POSITIONS alat
|
|
Si 0.00 0.00 0.00
|
|
C 0.25 0.25 0.25
|
|
K_POINTS automatic
|
|
4 4 4 0 0 0
|