! Pwscf input file created with ciftopw.py ! Compound: NaTaN2 &control calculation = 'bands' prefix = 'NaTaN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2279715149218760 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.8608707370924154 celldm(5) = 0.8608707370924154 celldm(6) = 0.8608707370924152 nat = 4 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 382 0.00000000 0.00000000 0.00000000 1.0 0.00847458 -0.00000000 0.00000000 1.0 0.01694915 -0.00000000 0.00000000 1.0 0.02542373 -0.00000000 0.00000000 1.0 0.03389831 -0.00000000 0.00000000 1.0 0.04237288 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