mirror of https://gitlab.com/QEF/q-e.git
28 lines
508 B
Plaintext
28 lines
508 B
Plaintext
&CONTROL
|
|
calculation = 'scf'
|
|
outdir = './out'
|
|
pseudo_dir = '../../pseudo'
|
|
prefix = 'si'
|
|
/
|
|
&SYSTEM
|
|
ibrav = 2
|
|
celldm(1) = 10.262200042863787
|
|
ecutwfc = 20.0
|
|
ntyp = 1
|
|
nat = 2
|
|
/
|
|
&ELECTRONS
|
|
conv_thr = 1.6e-08
|
|
/
|
|
|
|
ATOMIC_SPECIES
|
|
Si 28.085 Si.upf
|
|
|
|
K_POINTS automatic
|
|
6 6 6 0 0 0
|
|
|
|
ATOMIC_POSITIONS crystal
|
|
Si -0.0000000000 0.0000000000 -0.0000000000
|
|
Si 0.2500000000 0.2500000000 0.2500000000
|
|
|