! Pwscf input file created with ciftopw.py ! Compound: SiSe2 &control calculation = 'bands' prefix = 'SiSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1294834155695952 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5973496945619466 celldm(5) = -0.5587164987520942 celldm(6) = 0.1560661933140410 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 176.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 -0.00911009 0.00911009 0.00911009 1.0 -0.01822018 0.01822018 0.01822018 1.0 -0.02733027 0.02733027 0.02733027 1.0 -0.03644036 0.03644036 0.03644036 1.0 -0.04555046 0.04555046 0.04555046 1.0 -0.05466055 0.05466055 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