! Pwscf input file created with ciftopw.py ! Compound: HC2N3 &control calculation = 'bands' prefix = 'HC2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.2954492387754257 celldm(2) = 1.0000000000000000 celldm(3) = 0.9120310126419686 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4879142051858725 nat = 12 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-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 450 0.00000000 0.00000000 0.00000000 1.0 0.00700085 0.00700085 0.00000000 1.0 0.01400170 0.01400170 0.00000000 1.0 0.02100256 0.02100256 0.00000000 1.0 0.02800341 0.02800341 0.00000000 1.0 0.03500426 0.03500426 0.00000000 1.0 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