! Pwscf input file created with ciftopw.py ! Compound: CaWO4 &control calculation = 'bands' prefix = 'CaWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7470882264998036 celldm(2) = 1.0000000000000000 celldm(3) = 0.7784383571873188 celldm(4) = 0.3526121691113974 celldm(5) = 0.3526121691113974 celldm(6) = -0.4108296972153250 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.00832607 0.00832607 0.00081399 1.0 0.01665214 0.01665214 0.00162798 1.0 0.02497821 0.02497821 0.00244198 1.0 0.03330428 0.03330428 0.00325597 1.0 0.04163035 0.04163035 0.00406996 1.0 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