! Pwscf input file created with ciftopw.py ! Compound: TiB &control calculation = 'bands' prefix = 'TiB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.7825615263400003 celldm(2) = 1.4901960784313726 celldm(3) = 2.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 464 0.00000000 0.00000000 0.00000000 1.0 0.00961538 0.00000000 0.00000000 1.0 0.01923077 0.00000000 0.00000000 1.0 0.02884615 0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.04807692 0.00000000 0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.06730769 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