38 lines
622 B
Plaintext
38 lines
622 B
Plaintext
&control
|
|
calculation = 'bands',
|
|
restart_mode = 'from_scratch',
|
|
prefix = 'silicon',
|
|
outdir = './tmp/'
|
|
pseudo_dir = '/opt/qe-7.3.1/pseudo'
|
|
verbosity = 'high'
|
|
/
|
|
|
|
&system
|
|
ibrav = 2,
|
|
celldm(1) = 10.2076,
|
|
nat = 2,
|
|
ntyp = 1,
|
|
ecutwfc = 50,
|
|
ecutrho = 400,
|
|
nbnd = 8
|
|
/
|
|
|
|
&electrons
|
|
conv_thr = 1e-8,
|
|
mixing_beta = 0.6
|
|
/
|
|
|
|
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 {crystal_b}
|
|
5
|
|
0.0000 0.5000 0.0000 20 !L
|
|
0.0000 0.0000 0.0000 30 !G
|
|
-0.500 0.0000 -0.500 10 !X
|
|
-0.375 0.2500 -0.375 30 !U
|
|
0.0000 0.0000 0.0000 20 !G |