! Pwscf input file created with pymatgen.py ! Compound: MoBr3 &control calculation = 'bands' prefix = 'MoBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4828459177374960 celldm(2) = 1.0000000000000002 celldm(3) = 0.9200019655800020 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5001571353733397 nat = 8 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01041558 0.01041558 0.00000000 1.0 0.02083115 0.02083115 0.00000000 1.0 0.03124673 0.03124673 0.00000000 1.0 0.04166230 0.04166230 0.00000000 1.0 0.05207788 0.05207788 0.00000000 1.0 0.06249345 0.06249345 0.00000000 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