! Pwscf input file created with pymatgen.py ! Compound: InCuSe2 &control calculation = 'bands' prefix = 'InCuSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9112778604860008 celldm(2) = 1.0000000000000002 celldm(3) = 1.2287842050571525 celldm(4) = -0.4059392694980378 celldm(5) = -0.4059392694980378 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.48387097 -0.00000000 1.0 0.00000000 -0.46774194 -0.00000000 1.0 0.00000000 -0.45161290 -0.00000000 1.0 0.00000000 -0.43548387 -0.00000000 1.0 0.00000000 -0.41935484 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