! Pwscf input file created with ciftopw.py ! Compound: TiSe &control calculation = 'bands' prefix = 'TiSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.7071538291616157 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9261557985450352 celldm(5) = 0.9261557985450352 celldm(6) = 0.9261557985450352 nat = 8 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 322 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 -0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.06862745 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