quantum-espresso/test-suite/pw_lattice-ibrav/lattice-ibrav2.in

19 lines
299 B
Plaintext

&control
calculation='scf',
/
&system
ibrav = 2,
celldm(1) =10.0,
nat=2, ntyp=1,
nbnd = 4,
ecutwfc = 25.0
/
&electrons conv_thr = 1.d-8
/
ATOMIC_SPECIES
H 1.0008 H.pz-vbc.UPF
ATOMIC_POSITIONS {angstrom}
H 0.00 0.00 -0.35
H 0.00 0.00 0.35
K_POINTS {gamma}