! Pwscf input file created with pymatgen.py ! Compound: KCN &control calculation = 'bands' prefix = 'KCN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3411550691228680 celldm(2) = 1.0000000000000000 celldm(3) = 1.1213090279290512 celldm(4) = 0.8772235518171739 celldm(5) = 0.8772235518171739 celldm(6) = 0.8390468711106043 nat = 6 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-08 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 364 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.01000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.03000000 0.03000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 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