! Pwscf input file created with ciftopw.py ! Compound: Ca2Os2O7 &control calculation = 'bands' prefix = 'Ca2Os2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6486068289265177 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5020653112475244 celldm(5) = -0.4783136593664121 celldm(6) = -0.0196210293860629 nat = 22 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 269 0.00000000 0.00000000 0.00000000 1.0 -0.01142349 0.01142349 0.01142349 1.0 -0.02284697 0.02284697 0.02284697 1.0 -0.03427046 0.03427046 0.03427046 1.0 -0.04569395 0.04569395 0.04569395 1.0 -0.05711743 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