! Pwscf input file created with ciftopw.py ! Compound: Ba2CdAs2 &control calculation = 'bands' prefix = 'Ba2CdAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.0078457798299674 celldm(2) = 1.0000000000000000 celldm(3) = 0.8947169262945617 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8698300775311012 nat = 10 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.00722713 0.00722713 0.00000000 1.0 0.01445427 0.01445427 0.00000000 1.0 0.02168140 0.02168140 0.00000000 1.0 0.02890854 0.02890854 0.00000000 1.0 0.03613567 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