! Pwscf input file created with pymatgen.py ! Compound: BaWO4 &control calculation = 'bands' prefix = 'BaWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6518668031938812 celldm(2) = 1.0000000000000000 celldm(3) = 0.8063389417590456 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8503098329236386 nat = 12 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.rel-pbe-spn-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 350 0.00000000 0.00000000 0.00000000 1.0 0.00628430 0.00628430 0.00000000 1.0 0.01256861 0.01256861 0.00000000 1.0 0.01885291 0.01885291 0.00000000 1.0 0.02513721 0.02513721 0.00000000 1.0 0.03142151 0.03142151 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