! 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) = 16.5624255138427543 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9372457694622797 celldm(5) = -0.9372457694622797 celldm(6) = 0.8744915389245596 nat = 8 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 407 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00694444 1.0 -0.00000000 0.00000000 0.01388889 1.0 -0.00000000 0.00000000 0.02083333 1.0 -0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.03472222 1.0 -0.00000000 0.00000000 0.04166667 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