&control calculation = 'bands' restart_mode= 'from_scratch', prefix='phosphorene', tstress = .true. tprnfor = .true. pseudo_dir = './', outdir='./work' !wf_collect = .true. disk_io='low' nstep = 200 forc_conv_thr = 1.d-4 etot_conv_thr = 1.d-5 / &system ibrav = 8, celldm(1)= 6.26122959609 celldm(2) = 1.32013400537229 celldm(3)= 7 nat = 4, ntyp = 1, ecutwfc = 30 ecutrho = 300 occupations = 'smearing' smearing = 'm-p' degauss = 0.02 nbnd = 64 / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-10 / &ions / ATOMIC_SPECIES P 1 P.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS {bohr} P -1.565307400 0.669214825 2.018851586 P -1.565307400 7.596447095 -2.018851586 P 1.565307400 4.802142330 -2.018854569 P 1.565307400 3.463520020 2.018854569 K_POINTS {crystal_b} 5 0.0 0.0 0.0 20 0.5 0.0 0.0 20 0.5 0.5 0.0 20 0.0 0.5 0.0 20 0.0 0.0 0.0 20