! Pwscf input file created with ciftopw.py ! Compound: Ta &control calculation = 'bands' prefix = 'Ta' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.2770948137890024 celldm(2) = 1.0000000000000000 celldm(3) = 0.5202921282227232 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 22 ntyp = 1 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 ATOMIC_POSITIONS crystal K_POINTS crystal 207 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.03125000 0.00000000 1.0 0.00000000 0.06250000 0.00000000 1.0 0.00000000 0.09375000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.15625000 0.00000000 1.0 0.00000000 0.18750000 0.00000000 1.0 0.00000000 0.21875000 0.00000000 1.0 0.00000000 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