! Pwscf input file created with ciftopw.py ! Compound: TaTc &control calculation = 'bands' prefix = 'TaTc' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.9942108371080005 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 2 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 384 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.03000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 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