! Pwscf input file created with ciftopw.py ! Compound: Ti(AlBr4)2 &control calculation = 'bands' prefix = 'TixAlBr4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8373461416787968 celldm(2) = 1.0000000000000000 celldm(3) = 1.2480569636681194 celldm(4) = 0.5999255048587837 celldm(5) = 0.5999255048587837 celldm(6) = 0.6726256304015966 nat = 22 ntyp = 3 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 195 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 -0.00000000 1.0 0.04347826 0.04347826 -0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 -0.00000000 1.0 0.10869565 0.10869565 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