! Pwscf input file created with ciftopw.py ! Compound: H2CN4 &control calculation = 'bands' prefix = 'H2CN4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0392293090250000 celldm(2) = 1.2813422818791951 celldm(3) = 1.3251006711409397 celldm(4) = -0.2928723846214982 celldm(5) = -0.2962081920669354 celldm(6) = -0.2005649892047776 nat = 7 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 325 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48648649 0.00000000 1.0 0.00000000 -0.47297297 0.00000000 1.0 0.00000000 -0.45945946 0.00000000 1.0 0.00000000 -0.44594595 0.00000000 1.0 0.00000000 -0.43243243 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