! Pwscf input file created with ciftopw.py ! Compound: AgC4N3 &control calculation = 'bands' prefix = 'AgC4N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4535307771056338 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6151309490767852 celldm(5) = -0.3642156249795285 celldm(6) = -0.0206534259436862 nat = 16 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 279 0.00000000 0.00000000 0.00000000 1.0 -0.00967351 0.00967351 0.00967351 1.0 -0.01934702 0.01934702 0.01934702 1.0 -0.02902053 0.02902053 0.02902053 1.0 -0.03869404 0.03869404 0.03869404 1.0 -0.04836755 0.04836755 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