! Pwscf input file created with pymatgen.py ! Compound: TaAs &control calculation = 'bands' prefix = 'TaAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9325488025760187 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8518641063229514 celldm(5) = -0.8518641063229514 celldm(6) = 0.7037282126459029 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 393 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00769231 1.0 0.00000000 -0.00000000 0.01538462 1.0 0.00000000 0.00000000 0.02307692 1.0 0.00000000 -0.00000000 0.03076923 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 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