! Pwscf input file created with ciftopw.py ! Compound: NaTa3N5 &control calculation = 'bands' prefix = 'NaTa3N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3478172807172673 celldm(2) = 1.0000000000000002 celldm(3) = 1.8866548048484448 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7338639293425181 nat = 18 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 332 0.00000000 0.00000000 0.00000000 1.0 0.00626898 0.00626898 0.00000000 1.0 0.01253797 0.01253797 0.00000000 1.0 0.01880695 0.01880695 0.00000000 1.0 0.02507594 0.02507594 0.00000000 1.0 0.03134492 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