! Pwscf input file created with ciftopw.py ! Compound: Os &control calculation = 'bands' prefix = 'Os' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.7318488734999988 celldm(2) = 0.7973913043478263 celldm(3) = 1.0408695652173914 celldm(4) = 0.3255681544571568 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 1 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 143 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 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