! Pwscf input file created with ciftopw.py ! Compound: KN3 &control calculation = 'bands' prefix = 'KN3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5241285168063552 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4013123628857874 celldm(5) = -0.4013123628857874 celldm(6) = -0.1973752742284252 nat = 8 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01351351 1.0 -0.00000000 0.00000000 0.02702703 1.0 0.00000000 0.00000000 0.04054054 1.0 -0.00000000 0.00000000 0.05405405 1.0 0.00000000 0.00000000 0.06756757 1.0 0.00000000 0.00000000 0.08108108 1.0 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