! Pwscf input file created with pymatgen.py ! Compound: WS2 &control calculation = 'bands' prefix = 'WS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1459554865314239 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8792940837236051 celldm(5) = 0.8792940837236051 celldm(6) = 0.8792940837236052 nat = 3 ntyp = 2 ecutwfc = 56.00000000 ecutrho = 374.00000000 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 W 183.8400 W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 377 0.00000000 0.00000000 0.00000000 1.0 0.00847458 -0.00000000 0.00000000 1.0 0.01694915 -0.00000000 0.00000000 1.0 0.02542373 0.00000000 0.00000000 1.0 0.03389831 -0.00000000 0.00000000 1.0 0.04237288 -0.00000000 0.00000000 1.0 0.05084746 0.00000000 0.00000000 1.0 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