! Pwscf input file created with ciftopw.py ! Compound: Mo3S4 &control calculation = 'bands' prefix = 'Mo3S4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0262161939959995 celldm(2) = 1.0383406662476427 celldm(3) = 1.0699245757385292 celldm(4) = -0.2402111002419688 celldm(5) = -0.4656608575311755 celldm(6) = -0.2412105667496487 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 225 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 -0.40740741 0.00000000 1.0 0.00000000 -0.38888889 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