mirror of https://gitlab.com/QEF/q-e.git
21 lines
357 B
Plaintext
21 lines
357 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 1-1 0/2 (1+1)*0
|
|
Si 1/4 2*(1/8) 1/(2/(1/2))
|
|
K_POINTS
|
|
2
|
|
0.250000 0.250000 0.250000 1.00
|
|
0.250000 0.250000 0.750000 3.00
|