! Pwscf input file created with pymatgen.py ! Compound: BeS &control calculation = 'bands' prefix = 'BeS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4339862656716011 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000001 celldm(5) = 0.5000000000000001 celldm(6) = 0.4999999999999999 nat = 2 ntyp = 2 ecutwfc = 71.00000000 ecutrho = 711.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Be 9.0122 Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 435 0.00000000 0.00000000 0.00000000 1.0 0.00757576 -0.00000000 0.00757576 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.03787879 -0.00000000 0.03787879 1.0 0.04545455 -0.00000000 0.04545455 1.0 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