! Pwscf input file created with ciftopw.py ! Compound: CrWO4 &control calculation = 'bands' prefix = 'CrWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.5253254698508556 celldm(2) = 0.7848175583318542 celldm(3) = 0.7626985694919304 celldm(4) = 0.1650973657105368 celldm(5) = 0.6331272580479660 celldm(6) = 0.6588980336775421 nat = 24 ntyp = 3 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF 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 304 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.02000000 1.0 0.04000000 0.00000000 0.04000000 1.0 0.06000000 0.00000000 0.06000000 1.0 0.08000000 0.00000000 0.08000000 1.0 0.10000000 0.00000000 0.10000000 1.0 0.12000000 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