! Pwscf input file created with pymatgen.py ! Compound: Cd2As3Br &control calculation = 'bands' prefix = 'Cd2As3Br' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8454417868352238 celldm(2) = 1.0000000000000000 celldm(3) = 1.2741813894115213 celldm(4) = 0.1295087848151892 celldm(5) = 0.1295087848151892 celldm(6) = -0.1263147406480163 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.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 253 0.00000000 0.00000000 0.00000000 1.0 0.01305664 0.01305664 0.00215458 1.0 0.02611327 0.02611327 0.00430915 1.0 0.03916991 0.03916991 0.00646373 1.0 0.05222655 0.05222655 0.00861830 1.0 0.06528318 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