! Pwscf input file created with ciftopw.py ! Compound: B2AsCl2 &control calculation = 'bands' prefix = 'B2AsCl2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9672997365179992 celldm(2) = 1.0396385893325562 celldm(3) = 1.5581463130282718 celldm(4) = -0.1636703309348132 celldm(5) = -0.1640146796852709 celldm(6) = -0.4723969412029979 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 325.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 -0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 -0.42592593 0.00000000 1.0 0.00000000 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