! Pwscf input file created with pymatgen.py ! Compound: TiI3 &control calculation = 'bands' prefix = 'TiI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4666373406571100 celldm(2) = 1.0000000000000000 celldm(3) = 0.9119004879088962 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4990506760539494 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 I 126.9045 I.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 284 0.00000000 0.00000000 0.00000000 1.0 0.01111815 0.01111815 0.00000000 1.0 0.02223630 0.02223630 0.00000000 1.0 0.03335444 0.03335444 0.00000000 1.0 0.04447259 0.04447259 0.00000000 1.0 0.05559074 0.05559074 0.00000000 1.0 0.06670889 0.06670889 0.00000000 1.0 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