! Pwscf input file created with pymatgen.py ! Compound: VS2 &control calculation = 'bands' prefix = 'VS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.3607497472848529 celldm(2) = 1.0000000000000002 celldm(3) = 6.6251450267617029 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4999893201187602 nat = 6 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 406 0.00000000 0.00000000 0.00000000 1.0 0.00529104 0.00529104 0.00000000 1.0 0.01058209 0.01058209 0.00000000 1.0 0.01587313 0.01587313 0.00000000 1.0 0.02116417 0.02116417 0.00000000 1.0 0.02645521 0.02645521 0.00000000 1.0 0.03174626 0.03174626 0.00000000 1.0 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