! Pwscf input file created with ciftopw.py ! Compound: Ta3N5 &control calculation = 'bands' prefix = 'Ta3N5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3238296422940898 celldm(2) = 1.0000000000000002 celldm(3) = 1.8784815966029629 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7469908008075582 nat = 16 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00608950 0.00608950 0.00000000 1.0 0.01217900 0.01217900 0.00000000 1.0 0.01826850 0.01826850 0.00000000 1.0 0.02435799 0.02435799 0.00000000 1.0 0.03044749 0.03044749 0.00000000 1.0 0.03653699 0.03653699 0.00000000 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