! Pwscf input file created with ciftopw.py ! Compound: Sc6WO12 &control calculation = 'bands' prefix = 'Sc6WO12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5946594698880698 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.1551000695012439 celldm(5) = -0.1551000695012439 celldm(6) = -0.1551000695012439 nat = 19 ntyp = 3 ecutwfc = 56.00000000 ecutrho = 402.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01055763 -0.01383261 0.01055763 1.0 0.02111526 -0.02766522 0.02111526 1.0 0.03167290 -0.04149783 0.03167290 1.0 0.04223053 -0.05533045 0.04223053 1.0 0.05278816 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