! Pwscf input file created with ciftopw.py ! Compound: Ba2WO3F4 &control calculation = 'bands' prefix = 'Ba2WO3F4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0015643852343015 celldm(2) = 1.0000000000000000 celldm(3) = 0.9694560840145617 celldm(4) = 0.4576273437223155 celldm(5) = 0.4576273437223155 celldm(6) = 0.2018968168825608 nat = 20 ntyp = 4 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.01457160 0.01457160 0.00000931 1.0 0.02914320 0.02914320 0.00001861 1.0 0.04371480 0.04371480 0.00002792 1.0 0.05828640 0.05828640 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