&control calculation='scf', / &system ibrav = 0 nat=2, ntyp=1, ecutwfc = 25.0 a=5.29177 / &electrons / ATOMIC_SPECIES H 1.0008 H.vbc.UPF ATOMIC_POSITIONS {angstrom} H 0.00 0.00 -0.35 H 0.00 0.00 0.35 CELL_PARAMETERS cubic 1.000000 .000000 .000000 .450000 1.430909 .000000 .400000 .083863 1.957796 K_POINTS {gamma}