! Pwscf input file created with ciftopw.py ! Compound: CuCN2 &control calculation = 'bands' prefix = 'CuCN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4604058958821158 celldm(2) = 1.0000000000000002 celldm(3) = 2.7513383739346304 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6171266699704504 nat = 8 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 Cu 63.5460 Cu.rel-pbe-dn-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 454 0.00000000 0.00000000 0.00000000 1.0 0.00475677 0.00475677 0.00000000 1.0 0.00951355 0.00951355 0.00000000 1.0 0.01427032 0.01427032 0.00000000 1.0 0.01902710 0.01902710 0.00000000 1.0 0.02378387 0.02378387 0.00000000 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