! Pwscf input file created with ciftopw.py ! Compound: TaPS &control calculation = 'bands' prefix = 'TaPS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4829734802215082 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8651907103016898 celldm(5) = -0.7438546264764347 celldm(6) = 0.6090453367781248 nat = 6 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ta 180.9479 Ta.rel-pbe-spn-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 399 0.00000000 0.00000000 0.00000000 1.0 -0.00541891 0.00541891 0.00541891 1.0 -0.01083782 0.01083782 0.01083782 1.0 -0.01625673 0.01625673 0.01625673 1.0 -0.02167564 0.02167564 0.02167564 1.0 -0.02709455 0.02709455 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