! Pwscf input file created with ciftopw.py ! Compound: AgH4CN4 &control calculation = 'bands' prefix = 'AgH4CN4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9263956683979995 celldm(2) = 1.0672777585610513 celldm(3) = 1.1393981321342099 celldm(4) = -0.3747684118198412 celldm(5) = -0.3101786981933527 celldm(6) = 0.0542530896862140 nat = 20 ntyp = 4 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF 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 233 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 0.00000000 1.0 0.00000000 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