! Pwscf input file created with pymatgen.py ! Compound: LaS &control calculation = 'bands' prefix = 'LaS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.7408732224416577 celldm(2) = 1.0000000000000002 celldm(3) = 2.8137628822118539 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0069048029054524 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 La 138.9055 La.rel-pbe-n-nc.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.00902857 0.00902857 0.00000000 1.0 0.01805714 0.01805714 0.00000000 1.0 0.02708571 0.02708571 0.00000000 1.0 0.03611427 0.03611427 0.00000000 1.0 0.04514284 0.04514284 0.00000000 1.0 0.05417141 0.05417141 0.00000000 1.0 0.06319998 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