! Pwscf input file created with pymatgen.py ! Compound: BMo &control calculation = 'bands' prefix = 'BMo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5519217598488844 celldm(2) = 1.0000000000000000 celldm(3) = 0.6801042867640751 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7580281374749536 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 538 0.00000000 0.00000000 0.00000000 1.0 0.00498964 0.00498964 0.00000000 1.0 0.00997928 0.00997928 0.00000000 1.0 0.01496892 0.01496892 0.00000000 1.0 0.01995857 0.01995857 0.00000000 1.0 0.02494821 0.02494821 0.00000000 1.0 0.02993785 0.02993785 0.00000000 1.0 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