! Pwscf input file created with pymatgen.py ! Compound: InSe &control calculation = 'bands' prefix = 'InSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.5355811274038871 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8955162541880568 celldm(5) = 0.8955162541880568 celldm(6) = 0.8955162541880568 nat = 4 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 217.00000000 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.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 0.00000000 0.00000000 0.00000000 1.0 0.01086957 -0.00000000 0.00000000 1.0 0.02173913 -0.00000000 0.00000000 1.0 0.03260870 0.00000000 0.00000000 1.0 0.04347826 -0.00000000 0.00000000 1.0 0.05434783 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 0.00000000 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