! Pwscf input file created with pymatgen.py ! Compound: Al2Se3 &control calculation = 'bands' prefix = 'Al2Se3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7369248942524891 celldm(2) = 1.0000000000000000 celldm(3) = 1.0860387695088018 celldm(4) = 0.4475540013678771 celldm(5) = 0.4475540013678771 celldm(6) = 0.5014960215237791 nat = 10 ntyp = 2 ecutwfc = 29.00000000 ecutrho = 121.00000000 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 Al 26.9815 Al.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 249 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.01562500 -0.00000000 1.0 0.03125000 0.03125000 -0.00000000 1.0 0.04687500 0.04687500 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.09375000 0.09375000 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