! Pwscf input file created with ciftopw.py ! Compound: Cs2SiAs2 &control calculation = 'bands' prefix = 'Cs2SiAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5450087813764561 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7311539077867245 celldm(5) = -0.6261131727090493 celldm(6) = 0.3572670804957742 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 -0.00998399 0.00998399 0.00998399 1.0 -0.01996798 0.01996798 0.01996798 1.0 -0.02995197 0.02995197 0.02995197 1.0 -0.03993597 0.03993597 0.03993597 1.0 -0.04991996 0.04991996 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