&CONTROL calculation = 'scf' tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 1, celldm(1) = 12.0 nat = 5, ntyp = 2, ecutwfc = 50.D0, ! ecutrho = 120.D0, tot_charge = +1.0 nbnd = 8 ! assume_isolated='martyna-tuckerman' / &ELECTRONS conv_thr = 1.D-7, mixing_beta = 0.7D0, !tqr = .true. !tq_smoothing =.true. real_space = .true. tbeta_smoothing=.true. startingwfc='atomic' / &IONS / ATOMIC_SPECIES N 1.00 N.pbe-kjpaw.UPF H 1.00 H.pbe-kjpaw.UPF ATOMIC_POSITIONS {bohr} N 0.0 0.0 0.0 0 0 0 H 1.0 1.0 1.0 H -1.0 -1.0 1.0 H -1.0 1.0 -1.0 H 1.0 -1.0 -1.0 K_POINTS Gamma