! Pwscf input file created with ciftopw.py ! Compound: Cd2As3I &control calculation = 'bands' prefix = 'Cd2As3I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0710059112590748 celldm(2) = 1.0000000000000000 celldm(3) = 1.2448921966405191 celldm(4) = 0.1220352207726789 celldm(5) = 0.1220352207726789 celldm(6) = -0.1279248867961860 nat = 12 ntyp = 3 ecutwfc = 38.00000000 ecutrho = 639.00000000 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 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01303800 0.01303800 0.00198074 1.0 0.02607600 0.02607600 0.00396148 1.0 0.03911399 0.03911399 0.00594223 1.0 0.05215199 0.05215199 0.00792297 1.0 0.06518999 0.06518999 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