! Pwscf input file created with ciftopw.py ! Compound: Os(SeBr6)2 &control calculation = 'bands' prefix = 'OsxSeBr6x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.8887970348873537 celldm(2) = 1.0000000000000000 celldm(3) = 0.7276802469397766 celldm(4) = 0.2977419887783807 celldm(5) = 0.2977419887783807 celldm(6) = 0.2350948375481446 nat = 15 ntyp = 3 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-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 189 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 -0.00000000 1.0 0.10000000 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