! Pwscf input file created with ciftopw.py ! Compound: Fe2B4Mo &control calculation = 'bands' prefix = 'Fe2B4Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6759151395138794 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9010520804024303 celldm(5) = -0.8912717197996384 celldm(6) = 0.7923238002020684 nat = 7 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 Fe 55.8450 Fe.rel-pbe-n-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 492 0.00000000 0.00000000 0.00000000 1.0 -0.00471074 0.00471074 0.00471074 1.0 -0.00942149 0.00942149 0.00942149 1.0 -0.01413223 0.01413223 0.01413223 1.0 -0.01884297 0.01884297 0.01884297 1.0 -0.02355372 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