! Pwscf input file created with pymatgen.py ! Compound: MoAs2 &control calculation = 'bands' prefix = 'MoAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1662319778028039 celldm(2) = 1.0000000000000000 celldm(3) = 1.1077508893729782 celldm(4) = 0.7888218871405833 celldm(5) = 0.7888218871405833 celldm(6) = 0.8878310768939035 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 406 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.03750000 0.03750000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.07500000 0.07500000 0.00000000 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