! 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) = 7.7072055138900275 celldm(2) = 1.0000000000000002 celldm(3) = 5.4677262048810213 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0216706238021036 nat = 8 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 340 0.00000000 0.00000000 0.00000000 1.0 0.00906286 0.00906286 0.00000000 1.0 0.01812572 0.01812572 0.00000000 1.0 0.02718858 0.02718858 0.00000000 1.0 0.03625145 0.03625145 0.00000000 1.0 0.04531431 0.04531431 0.00000000 1.0 0.05437717 0.05437717 0.00000000 1.0 0.06344003 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