mirror of https://gitlab.com/QEF/q-e.git
38 lines
843 B
Plaintext
38 lines
843 B
Plaintext
|
&CONTROL
|
||
|
calculation = "vc-relax" ,
|
||
|
dt = 150
|
||
|
/
|
||
|
&SYSTEM
|
||
|
ibrav = 14,
|
||
|
A = 3.70971016 ,
|
||
|
B = 3.70971016 ,
|
||
|
C = 3.70971016 ,
|
||
|
cosAB = 0.49517470 ,
|
||
|
cosAC = 0.49517470 ,
|
||
|
cosBC = 0.49517470 ,
|
||
|
nat = 2 ,
|
||
|
ntyp = 1 ,
|
||
|
ecutwfc = 25.0 ,
|
||
|
nbnd = 9 ,
|
||
|
occupations = 'smearing' ,
|
||
|
smearing = 'mp' ,
|
||
|
degauss = 0.005
|
||
|
/
|
||
|
&ELECTRONS
|
||
|
conv_thr = 1.0d-7
|
||
|
/
|
||
|
&IONS
|
||
|
/
|
||
|
&CELL
|
||
|
cell_dynamics = 'damp-w' ,
|
||
|
press = 0.00 ,
|
||
|
wmass = 0.00700000
|
||
|
/
|
||
|
ATOMIC_SPECIES
|
||
|
As 74.90000 As.gon.UPF
|
||
|
ATOMIC_POSITIONS crystal
|
||
|
As 0.290010 0.290010 0.290010
|
||
|
As -0.290010 -0.290010 -0.290010
|
||
|
K_POINTS automatic
|
||
|
4 4 4 1 1 1
|