! Pwscf input file created with ciftopw.py ! Compound: Ti(NCl)3 &control calculation = 'bands' prefix = 'TixNClx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9793079960899984 celldm(2) = 1.1549053356282273 celldm(3) = 1.3080895008605853 celldm(4) = 0.0052359638314198 celldm(5) = -0.1287955965775631 celldm(6) = -0.1908089953765448 nat = 14 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 321.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 222 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47916667 -0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 1.0 0.00000000 -0.41666667 -0.00000000 1.0 0.00000000 -0.39583333 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