! Pwscf input file created with ciftopw.py ! Compound: Rb2Cd5As4 &control calculation = 'bands' prefix = 'Rb2Cd5As4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7612148646342440 celldm(2) = 1.0000000000000002 celldm(3) = 1.7174939260023816 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4572569230632805 nat = 22 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 230 0.00000000 0.00000000 0.00000000 1.0 0.01183139 0.01183139 0.00000000 1.0 0.02366279 0.02366279 0.00000000 1.0 0.03549418 0.03549418 0.00000000 1.0 0.04732557 0.04732557 0.00000000 1.0 0.05915696 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