! Pwscf input file created with ciftopw.py ! Compound: W3O10 &control calculation = 'bands' prefix = 'W3O10' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8842395924545041 celldm(2) = 0.9878931540997292 celldm(3) = 0.7250318767530580 celldm(4) = 0.3501579655628954 celldm(5) = 0.3791132197199853 celldm(6) = 0.7340174671676305 nat = 13 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 348 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 0.01219512 1.0 0.02439024 0.00000000 0.02439024 1.0 0.03658537 0.00000000 0.03658537 1.0 0.04878049 0.00000000 0.04878049 1.0 0.06097561 0.00000000 0.06097561 1.0 0.07317073 0.00000000 0.07317073 1.0 0.08536585 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