! Pwscf input file created with ciftopw.py ! Compound: Ti3Se4 &control calculation = 'bands' prefix = 'Ti3Se4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6723824973090053 celldm(2) = 1.0000000000000000 celldm(3) = 0.3630604189859325 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5000000000000002 nat = 14 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 245 0.00000000 0.00000000 0.00000000 1.0 0.02631579 -0.00000000 0.00000000 1.0 0.05263158 -0.00000000 0.00000000 1.0 0.07894737 -0.00000000 0.00000000 1.0 0.10526316 -0.00000000 0.00000000 1.0 0.13157895 -0.00000000 0.00000000 1.0 0.15789474 -0.00000000 0.00000000 1.0 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