! Pwscf input file created with ciftopw.py ! Compound: TaB &control calculation = 'bands' prefix = 'TaB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7563740827881169 celldm(2) = 1.0000000000000002 celldm(3) = 0.6813168202806394 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7500766414018524 nat = 4 ntyp = 2 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 520 0.00000000 0.00000000 0.00000000 1.0 0.00519458 0.00519458 0.00000000 1.0 0.01038916 0.01038916 0.00000000 1.0 0.01558373 0.01558373 0.00000000 1.0 0.02077831 0.02077831 0.00000000 1.0 0.02597289 0.02597289 0.00000000 1.0 0.03116747 0.03116747 0.00000000 1.0 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