! Pwscf input file created with pymatgen.py ! Compound: TaP &control calculation = 'bands' prefix = 'TaP' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6161030040468383 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8542850080426436 celldm(5) = -0.8542850080426436 celldm(6) = 0.7085700160852869 nat = 4 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 406 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00746269 1.0 0.00000000 0.00000000 0.01492537 1.0 0.00000000 0.00000000 0.02238806 1.0 0.00000000 0.00000000 0.02985075 1.0 0.00000000 0.00000000 0.03731343 1.0 0.00000000 0.00000000 0.04477612 1.0 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