! Pwscf input file created with ciftopw.py ! Compound: OsC3I2O3 &control calculation = 'bands' prefix = 'OsC3I2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7720288742558559 celldm(2) = 1.0000000000000000 celldm(3) = 1.4368217657390947 celldm(4) = 0.2427055298110847 celldm(5) = 0.2427055298110847 celldm(6) = 0.3442628118677356 nat = 18 ntyp = 4 ecutwfc = 55.00000000 ecutrho = 327.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 0.00000000 1.0 0.03333333 0.03333333 0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.06666667 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