! Pwscf input file created with ciftopw.py ! Compound: CuWO4 &control calculation = 'bands' prefix = 'CuWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8968299562120006 celldm(2) = 1.0373831775700935 celldm(3) = 1.2404418011894647 celldm(4) = 0.0308874143851119 celldm(5) = 0.1251600749752955 celldm(6) = 0.0430962809844025 nat = 12 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.50000000 0.00000000 0.00000000 1.0 0.48529412 -0.00000000 -0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.45588235 -0.00000000 0.00000000 1.0 0.44117647 0.00000000 -0.00000000 1.0 0.42647059 -0.00000000 0.00000000 1.0 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