mirror of https://gitlab.com/QEF/q-e.git
32 lines
804 B
Plaintext
32 lines
804 B
Plaintext
&control
|
|
calculation='scf',
|
|
restart_mode='from_scratch',
|
|
prefix='silicon'
|
|
pseudo_dir = '../../pseudo/',
|
|
/
|
|
&system
|
|
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
|
|
ecutwfc = 18.0
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-8
|
|
/
|
|
ATOMIC_SPECIES
|
|
Si 28.086 Si.pz-vbc.UPF
|
|
ATOMIC_POSITIONS (alat)
|
|
Si 0.00 0.00 0.00
|
|
Si 0.25 0.25 0.25
|
|
K_POINTS
|
|
10
|
|
0.1250000 0.1250000 0.1250000 1.00
|
|
0.1250000 0.1250000 0.3750000 3.00
|
|
0.1250000 0.1250000 0.6250000 3.00
|
|
0.1250000 0.1250000 0.8750000 3.00
|
|
0.1250000 0.3750000 0.3750000 3.00
|
|
0.1250000 0.3750000 0.6250000 6.00
|
|
0.1250000 0.3750000 0.8750000 6.00
|
|
0.1250000 0.6250000 0.6250000 3.00
|
|
0.3750000 0.3750000 0.3750000 1.00
|
|
0.3750000 0.3750000 0.6250000 3.00
|