! Pwscf input file created with ciftopw.py ! Compound: Ba3(CdAs2)2 &control calculation = 'bands' prefix = 'Ba3xCdAs2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.7233783187664251 celldm(2) = 1.0000000000000000 celldm(3) = 0.8253338164076892 celldm(4) = 0.3665597669827018 celldm(5) = 0.3665597669827018 celldm(6) = 0.8644594679180388 nat = 9 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 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 284 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.07500000 0.07500000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 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