! Pwscf input file created with ciftopw.py ! Compound: TaPt2 &control calculation = 'bands' prefix = 'TaPt2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1367144498596335 celldm(2) = 1.0000000000000002 celldm(3) = 0.9811907924903712 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5102759233104250 nat = 6 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 433.00000000 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 Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 402 0.00000000 0.00000000 0.00000000 1.0 0.00752421 0.00752421 0.00000000 1.0 0.01504842 0.01504842 0.00000000 1.0 0.02257264 0.02257264 0.00000000 1.0 0.03009685 0.03009685 0.00000000 1.0 0.03762106 0.03762106 0.00000000 1.0 0.04514527 0.04514527 0.00000000 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