! Pwscf input file created with ciftopw.py ! Compound: Ta2NiSe5 &control calculation = 'bands' prefix = 'Ta2NiSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5636672961386413 celldm(2) = 1.0000000000000000 celldm(3) = 2.3525936732687280 celldm(4) = 0.0024320409358162 celldm(5) = 0.0024320409358162 celldm(6) = -0.8617460113191093 nat = 16 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 0.00548092 0.00548092 0.00003136 1.0 0.01096184 0.01096184 0.00006272 1.0 0.01644276 0.01644276 0.00009408 1.0 0.02192368 0.02192368 0.00012544 1.0 0.02740460 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