! 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) = 12.1547816259501822 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0233820909179238 celldm(5) = -0.0233820909179238 celldm(6) = -0.0233820909179238 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 271 0.00000000 0.00000000 0.00000000 1.0 0.01163276 -0.01217676 0.01163276 1.0 0.02326553 -0.02435352 0.02326553 1.0 0.03489829 -0.03653028 0.03489829 1.0 0.04653105 -0.04870704 0.04653105 1.0 0.05816382 -0.06088380 0.05816382 1.0 0.06979658 -0.07306056 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