! Pwscf input file created with ciftopw.py ! Compound: TaNiB &control calculation = 'bands' prefix = 'TaNiB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0958530847659205 celldm(2) = 1.0000000000000000 celldm(3) = 0.4419895876077218 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8890144448659527 nat = 6 ntyp = 3 ecutwfc = 44.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 486 0.00000000 0.00000000 0.00000000 1.0 0.00518997 0.00518997 0.00000000 1.0 0.01037993 0.01037993 0.00000000 1.0 0.01556990 0.01556990 0.00000000 1.0 0.02075987 0.02075987 0.00000000 1.0 0.02594983 0.02594983 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