! Pwscf input file created with pymatgen.py ! Compound: TaP2 &control calculation = 'bands' prefix = 'TaP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8025619263096182 celldm(2) = 1.0000000000000000 celldm(3) = 1.1065969312297452 celldm(4) = 0.7852368505861053 celldm(5) = 0.7852368505861053 celldm(6) = 0.8837287946704154 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 412 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.01219512 0.00000000 1.0 0.02439024 0.02439024 0.00000000 1.0 0.03658537 0.03658537 0.00000000 1.0 0.04878049 0.04878049 0.00000000 1.0 0.06097561 0.06097561 0.00000000 1.0 0.07317073 0.07317073 0.00000000 1.0 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