! Pwscf input file created with ciftopw.py ! Compound: TaNiP2 &control calculation = 'bands' prefix = 'TaNiP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.2965669953479999 celldm(2) = 1.6278511404561824 celldm(3) = 3.6341536614645862 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 265.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 372 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 0.00000000 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