! Pwscf input file created with ciftopw.py ! Compound: H4C3N4 &control calculation = 'bands' prefix = 'H4C3N4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8738182925249998 celldm(2) = 1.1800956937799045 celldm(3) = 1.3548325358851674 celldm(4) = 0.1040077185161908 celldm(5) = 0.2269912753708497 celldm(6) = 0.2111542019824276 nat = 22 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 234 0.50000000 0.00000000 0.00000000 1.0 0.48437500 0.00000000 0.00000000 1.0 0.46875000 0.00000000 -0.00000000 1.0 0.45312500 0.00000000 0.00000000 1.0 0.43750000 0.00000000 -0.00000000 1.0 0.42187500 0.00000000 0.00000000 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