! Pwscf input file created with ciftopw.py ! Compound: In6WO12 &control calculation = 'bands' prefix = 'In6WO12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7686465416952970 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1566068467919919 celldm(5) = -0.1566068467919919 celldm(6) = -0.1566068467919919 nat = 19 ntyp = 3 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 0.01080748 -0.01419252 0.01080748 1.0 0.02161495 -0.02838505 0.02161495 1.0 0.03242243 -0.04257757 0.03242243 1.0 0.04322990 -0.05677010 0.04322990 1.0 0.05403738 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