! Pwscf input file created with pymatgen.py ! Compound: BaSe3 &control calculation = 'bands' prefix = 'BaSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.7575831451177990 celldm(2) = 1.0000000000000000 celldm(3) = 0.5837064915799017 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 38.00000000 ecutrho = 193.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-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 270 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.13636364 0.00000000 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