mirror of https://gitlab.com/QEF/q-e.git
21 lines
317 B
Plaintext
21 lines
317 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
tstress=.true.
|
|
/
|
|
&system
|
|
ibrav=2, celldm(1) =10.20,
|
|
nat=2, ntyp=1,
|
|
ecutwfc=12.0
|
|
/
|
|
&electrons
|
|
/
|
|
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}
|
|
2
|
|
0.00 0.25 0.00 1.0
|
|
0.25 0.75 0.25 3.0
|