! Pwscf input file created with ciftopw.py ! Compound: KC4N3 &control calculation = 'bands' prefix = 'KC4N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.3510340972100003 celldm(2) = 2.2275064267352183 celldm(3) = 2.2809768637532128 celldm(4) = -0.2588190451025209 celldm(5) = -0.0575640269595674 celldm(6) = 0.0017453283658980 nat = 16 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 244 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 0.00000000 -0.36842105 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