! Pwscf input file created with ciftopw.py ! Compound: TiV4Si3 &control calculation = 'bands' prefix = 'TiV4Si3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4801189754597743 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.1131964233074579 celldm(5) = -0.1131964233074579 celldm(6) = -0.7736071533850840 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Si 28.0855 Si.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 252 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.02083333 1.0 -0.00000000 -0.00000000 0.04166667 1.0 0.00000000 -0.00000000 0.06250000 1.0 -0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 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