! Pwscf input file created with pymatgen.py ! Compound: RuBr3 &control calculation = 'bands' prefix = 'RuBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2254071720177429 celldm(2) = 1.0000000000000002 celldm(3) = 0.9050288068048767 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999083852098040 nat = 8 ntyp = 2 ecutwfc = 53.00000000 ecutrho = 368.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.01010163 0.01010163 0.00000000 1.0 0.02020325 0.02020325 0.00000000 1.0 0.03030488 0.03030488 0.00000000 1.0 0.04040651 0.04040651 0.00000000 1.0 0.05050814 0.05050814 0.00000000 1.0 0.06060976 0.06060976 0.00000000 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