! Pwscf input file created with pymatgen.py ! Compound: Ga2Se3 &control calculation = 'bands' prefix = 'Ga2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6811047480058630 celldm(2) = 1.0000000000000000 celldm(3) = 0.9908424638977749 celldm(4) = 0.1602661605426371 celldm(5) = 0.1602661605426371 celldm(6) = -0.5073865295984367 nat = 10 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 240.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 271 0.00000000 0.00000000 0.00000000 1.0 0.01005151 0.01005151 0.00159617 1.0 0.02010303 0.02010303 0.00319233 1.0 0.03015454 0.03015454 0.00478850 1.0 0.04020605 0.04020605 0.00638466 1.0 0.05025756 0.05025756 0.00798083 1.0 0.06030908 0.06030908 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