! Pwscf input file created with pymatgen.py ! Compound: AgCN &control calculation = 'bands' prefix = 'AgCN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3327734557706892 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1938627142171590 celldm(5) = -0.1938627142171590 celldm(6) = -0.1938627142171590 nat = 3 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-08 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 415 0.00000000 0.00000000 0.00000000 1.0 0.00664776 -0.00922526 0.00664776 1.0 0.01329551 -0.01845052 0.01329551 1.0 0.01994327 -0.02767578 0.01994327 1.0 0.02659102 -0.03690104 0.02659102 1.0 0.03323878 -0.04612630 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