! Pwscf input file created with pymatgen.py ! Compound: OsO4 &control calculation = 'bands' prefix = 'OsO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.2300106064435870 celldm(2) = 1.0000000000000000 celldm(3) = 0.9725014228568281 celldm(4) = 0.4148253128456385 celldm(5) = 0.4148253128456385 celldm(6) = 0.5718064259216568 nat = 5 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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 ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.01190476 -0.00000000 1.0 0.02380952 0.02380952 -0.00000000 1.0 0.03571429 0.03571429 0.00000000 1.0 0.04761905 0.04761905 -0.00000000 1.0 0.05952381 0.05952381 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 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