! Pwscf input file created with ciftopw.py ! Compound: SiB2Mo5 &control calculation = 'bands' prefix = 'SiB2Mo5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1610075377799660 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6272893453731219 celldm(5) = -0.6272893453731219 celldm(6) = 0.2545786907462436 nat = 16 ntyp = 3 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 263 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01351351 1.0 -0.00000000 -0.00000000 0.02702703 1.0 -0.00000000 -0.00000000 0.04054054 1.0 -0.00000000 -0.00000000 0.05405405 1.0 -0.00000000 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