mirror of https://gitlab.com/QEF/q-e.git
20 lines
282 B
Plaintext
20 lines
282 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.vbc.UPF
|
||
|
ATOMIC_POSITIONS
|
||
|
Si 0.00 0.00 0.00
|
||
|
Si 0.25 0.25 0.25
|
||
|
K_POINTS {tpiba}
|
||
|
1
|
||
|
0.0 0.0 0.0 1.0
|