! Pwscf input file created with pymatgen.py ! Compound: AlCuSe2 &control calculation = 'bands' prefix = 'AlCuSe2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6291039619097827 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6650366802909345 celldm(5) = -0.6650366802909345 celldm(6) = 0.3300733605818695 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 Se 78.9600 Se_MT_PBE.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 282 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01219512 1.0 -0.00000000 -0.00000000 0.02439024 1.0 -0.00000000 -0.00000000 0.03658537 1.0 -0.00000000 -0.00000000 0.04878049 1.0 -0.00000000 -0.00000000 0.06097561 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