! Pwscf input file created with ciftopw.py ! Compound: K(OsO3)2 &control calculation = 'bands' prefix = 'KxOsO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5197266355652008 celldm(2) = 1.1589961917079830 celldm(3) = 1.2997772508442911 celldm(4) = 0.4166457494772721 celldm(5) = 0.3326220377488831 celldm(6) = 0.2484701162172862 nat = 18 ntyp = 3 ecutwfc = 55.00000000 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 K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 228 0.50000000 0.00000000 0.00000000 1.0 0.48387097 0.00000000 -0.00000000 1.0 0.46774194 0.00000000 -0.00000000 1.0 0.45161290 0.00000000 -0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.41935484 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