! Pwscf input file created with ciftopw.py ! Compound: Mo3Se4 &control calculation = 'bands' prefix = 'Mo3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5852255740070795 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.0253431469714326 celldm(5) = -0.0253431469714326 celldm(6) = -0.0253431469714326 nat = 14 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 264 0.00000000 0.00000000 0.00000000 1.0 0.01189370 -0.01249655 0.01189370 1.0 0.02378740 -0.02499309 0.02378740 1.0 0.03568109 -0.03748964 0.03568109 1.0 0.04757479 -0.04998618 0.04757479 1.0 0.05946849 -0.06248273 0.05946849 1.0 0.07136219 -0.07497927 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