! Pwscf input file created with pymatgen.py ! Compound: TiCl3 &control calculation = 'bands' prefix = 'TiCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8885211628007781 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5972771634786614 celldm(5) = 0.5972771634786614 celldm(6) = 0.5972771634786614 nat = 8 ntyp = 2 ecutwfc = 52.00000000 ecutrho = 576.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 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-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 226 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 -0.00000000 1.0 0.03225806 0.00000000 -0.00000000 1.0 0.04838710 -0.00000000 -0.00000000 1.0 0.06451613 0.00000000 -0.00000000 1.0 0.08064516 0.00000000 -0.00000000 1.0 0.09677419 -0.00000000 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