! Pwscf input file created with ciftopw.py ! Compound: Mo3S3Br &control calculation = 'bands' prefix = 'Mo3S3Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2888881064669988 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0772410731867594 celldm(5) = -0.0772410731867594 celldm(6) = -0.0772410731867589 nat = 14 ntyp = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 261 0.00000000 0.00000000 0.00000000 1.0 0.01160372 -0.01339628 0.01160372 1.0 0.02320743 -0.02679257 0.02320743 1.0 0.03481115 -0.04018885 0.03481115 1.0 0.04641487 -0.05358513 0.04641487 1.0 0.05801858 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