! Pwscf input file created with ciftopw.py ! Compound: BMo &control calculation = 'bands' prefix = 'BMo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5388487914864868 celldm(2) = 1.0000000000000000 celldm(3) = 0.6820750244347755 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7568547238834632 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-05 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 532 0.00000000 0.00000000 0.00000000 1.0 0.00499297 0.00499297 0.00000000 1.0 0.00998595 0.00998595 0.00000000 1.0 0.01497892 0.01497892 0.00000000 1.0 0.01997190 0.01997190 0.00000000 1.0 0.02496487 0.02496487 0.00000000 1.0 0.02995784 0.02995784 0.00000000 1.0 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