! Pwscf input file created with ciftopw.py ! Compound: RhBr3 &control calculation = 'bands' prefix = 'RhBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8404340386714324 celldm(2) = 1.0000000000000000 celldm(3) = 1.0134560938355976 celldm(4) = 0.1628960959595047 celldm(5) = 0.1628960959595047 celldm(6) = -0.4993116201824556 nat = 8 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 0.00952818 0.00952818 0.00157299 1.0 0.01905636 0.01905636 0.00314598 1.0 0.02858455 0.02858455 0.00471897 1.0 0.03811273 0.03811273 0.00629196 1.0 0.04764091 0.04764091 0.00786494 1.0 0.05716909 0.05716909 0.00943793 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