! Pwscf input file created with ciftopw.py ! Compound: Ti3In4 &control calculation = 'bands' prefix = 'Ti3In4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.8594653702200006 celldm(2) = 1.0000000000000000 celldm(3) = 0.2985971943887776 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 2 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 278 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03125000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.09375000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.15625000 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 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