! Pwscf input file created with ciftopw.py ! Compound: CoSb2Br2O3 &control calculation = 'bands' prefix = 'CoSb2Br2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0268860976339997 celldm(2) = 1.4722955145118735 celldm(3) = 1.5195250659630606 celldm(4) = 0.0254790495169003 celldm(5) = 0.1362343081632017 celldm(6) = 0.1681452938873517 nat = 16 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 213 0.50000000 0.00000000 0.00000000 1.0 0.48387097 -0.00000000 0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.45161290 0.00000000 0.00000000 1.0 0.43548387 0.00000000 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