&CONTROL calculation = 'relax' restart_mode = 'from_scratch' verbosity = 'high' pseudo_dir = '/home/alex/pseudo', outdir='/scratch/alex', / &SYSTEM ibrav = 2 celldm(1) = 30 nat = 2 ntyp = 1 ecutwfc = 40 ecutrho = 320 occupations = 'smearing' degauss = 0.001 smearing = 'mp' !nspin=2, !starting_magnetization(1)=0.5, nosym=.true., / &ELECTRONS conv_thr = 1.0d-7 mixing_mode = 'plain' mixing_beta = 0.3 / &IONS / ATOMIC_SPECIES N 14.007 N.pbe-rrkjus.UPF ATOMIC_POSITIONS angstrom N 0.31 0.31 0.31 N -0.31 -0.31 -0.31 K_POINTS {gamma}