quantum-espresso/test-suite/pw_scf/scf-kauto.in

18 lines
268 B
Plaintext

&control
calculation = 'scf'
/
&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 automatic
2 2 2 1 1 1