! Pwscf input file created with ciftopw.py ! Compound: WCl3O &control calculation = 'bands' prefix = 'WCl3O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.1928560280584009 celldm(2) = 1.0000000000000000 celldm(3) = 0.3606442314891068 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 234 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03333333 0.00000000 1.0 0.00000000 0.06666667 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.13333333 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 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