! Pwscf input file created with ciftopw.py ! Compound: K2CN2 &control calculation = 'bands' prefix = 'K2CN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6773639095893342 celldm(2) = 1.0000000000000000 celldm(3) = 1.4241069960095369 celldm(4) = 0.2320901449512706 celldm(5) = 0.2320901449512706 celldm(6) = 0.0147415558908070 nat = 5 ntyp = 3 ecutwfc = 44.00000000 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 K 39.0983 K.rel-pbe-spn-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 363 0.00000000 0.00000000 0.00000000 1.0 0.00866111 0.00866111 0.00053438 1.0 0.01732222 0.01732222 0.00106875 1.0 0.02598333 0.02598333 0.00160313 1.0 0.03464444 0.03464444 0.00213750 1.0 0.04330555 0.04330555 0.00267188 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