1 &control 2 calculation='scf', 3 / 4 &system 5 ibrav = 1, 6 celldm(1) =10.0, 7 nat=2, ntyp=1, 8 nbnd = 4, 9 ecutwfc = 25.0 10 / 11 &electrons conv_thr = 1.d-8 12 / 13ATOMIC_SPECIES 14 H 1.0008 H.pz-vbc.UPF 15ATOMIC_POSITIONS {angstrom} 16 H 0.00 0.00 -0.35 17 H 0.00 0.00 0.35 18K_POINTS {automatic} 19 2 2 2 1 1 1 20