! Pwscf input file created with pymatgen.py ! Compound: TaB &control calculation = 'bands' prefix = 'TaB' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9181361110735082 celldm(2) = 1.0000000000000002 celldm(3) = 0.6683230324221358 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7599426604896988 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-08 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 516 0.00000000 0.00000000 0.00000000 1.0 0.00516546 0.00516546 0.00000000 1.0 0.01033092 0.01033092 0.00000000 1.0 0.01549637 0.01549637 0.00000000 1.0 0.02066183 0.02066183 0.00000000 1.0 0.02582729 0.02582729 0.00000000 1.0 0.03099275 0.03099275 0.00000000 1.0 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