! Pwscf input file created with ciftopw.py ! Compound: ReBiO4 &control calculation = 'bands' prefix = 'ReBiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5510532259618213 celldm(2) = 1.0000000000000002 celldm(3) = 0.7186932423879403 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8757160516855843 nat = 12 ntyp = 3 ecutwfc = 54.00000000 ecutrho = 457.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 360 0.00000000 0.00000000 0.00000000 1.0 0.00605829 0.00605829 0.00000000 1.0 0.01211658 0.01211658 0.00000000 1.0 0.01817488 0.01817488 0.00000000 1.0 0.02423317 0.02423317 0.00000000 1.0 0.03029146 0.03029146 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