! Pwscf input file created with pymatgen.py ! Compound: CrSiTe3 &control calculation = 'bands' prefix = 'CrSiTe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.9600545722489819 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6356556916627802 celldm(5) = 0.6356556916627802 celldm(6) = 0.6356556916627801 nat = 10 ntyp = 3 ecutwfc = 49.00000000 ecutrho = 457.00000000 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 Cr 51.9961 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te_MT_PBE.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 204 0.00000000 0.00000000 0.00000000 1.0 0.01785714 0.00000000 -0.00000000 1.0 0.03571429 0.00000000 -0.00000000 1.0 0.05357143 -0.00000000 0.00000000 1.0 0.07142857 0.00000000 -0.00000000 1.0 0.08928571 -0.00000000 0.00000000 1.0 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