! Pwscf input file created with ciftopw.py ! Compound: W3O8 &control calculation = 'bands' prefix = 'W3O8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5554038627232298 celldm(2) = 1.0000000000000000 celldm(3) = 0.6211102088240276 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4546752021597221 nat = 11 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 324.00000000 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-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 378 0.00000000 0.00000000 0.00000000 1.0 0.01010939 0.01010939 0.00000000 1.0 0.02021878 0.02021878 0.00000000 1.0 0.03032818 0.03032818 0.00000000 1.0 0.04043757 0.04043757 0.00000000 1.0 0.05054696 0.05054696 0.00000000 1.0 0.06065635 0.06065635 0.00000000 1.0 0.07076575 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