! Pwscf input file created with ciftopw.py ! Compound: KBC3N3F &control calculation = 'bands' prefix = 'KBC3N3F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3191237222909979 celldm(2) = 1.1227182083141587 celldm(3) = 1.1708851050774660 celldm(4) = -0.3742829223794761 celldm(5) = -0.2638730499653726 celldm(6) = 0.0158818284652041 nat = 18 ntyp = 5 ecutwfc = 50.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-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 202 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.41666667 0.00000000 1.0 0.00000000 -0.39583333 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35416667 0.00000000 1.0 0.00000000 -0.33333333 0.00000000 1.0 0.00000000 -0.31250000 0.00000000 1.0 0.00000000 -0.29166667 0.00000000 1.0 0.00000000 -0.27083333 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.22916667 0.00000000 1.0 0.00000000 -0.20833333 0.00000000 1.0 0.00000000 -0.18750000 0.00000000 1.0 0.00000000 -0.16666667 0.00000000 1.0 0.00000000 -0.14583333 0.00000000 1.0 0.00000000 -0.12500000 -0.00000000 1.0 0.00000000 -0.10416667 0.00000000 1.0 0.00000000 -0.08333333 0.00000000 1.0 0.00000000 -0.06250000 -0.00000000 1.0 0.00000000 -0.04166667 0.00000000 1.0 0.00000000 -0.02083333 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 -0.00000000 1.0 0.03846154 0.00000000 -0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 0.00000000 -0.00000000 1.0 0.09615385 0.00000000 -0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.13461538 0.00000000 -0.00000000 1.0 0.15384615 0.00000000 -0.00000000 1.0 0.17307692 0.00000000 -0.00000000 1.0 0.19230769 0.00000000 -0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.25000000 0.00000000 -0.00000000 1.0 0.26923077 0.00000000 -0.00000000 1.0 0.28846154 0.00000000 0.00000000 1.0 0.30769231 0.00000000 -0.00000000 1.0 0.32692308 0.00000000 -0.00000000 1.0 0.34615385 0.00000000 -0.00000000 1.0 0.36538462 0.00000000 -0.00000000 1.0 0.38461538 0.00000000 -0.00000000 1.0 0.40384615 0.00000000 -0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 0.00000000 0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.48076923 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48484848 -0.48484848 -0.00000000 1.0 0.46969697 -0.46969697 -0.00000000 1.0 0.45454545 -0.45454545 -0.00000000 1.0 0.43939394 -0.43939394 -0.00000000 1.0 0.42424242 -0.42424242 0.00000000 1.0 0.40909091 -0.40909091 -0.00000000 1.0 0.39393939 -0.39393939 -0.00000000 1.0 0.37878788 -0.37878788 -0.00000000 1.0 0.36363636 -0.36363636 -0.00000000 1.0 0.34848485 -0.34848485 0.00000000 1.0 0.33333333 -0.33333333 -0.00000000 1.0 0.31818182 -0.31818182 0.00000000 1.0 0.30303030 -0.30303030 -0.00000000 1.0 0.28787879 -0.28787879 0.00000000 1.0 0.27272727 -0.27272727 0.00000000 1.0 0.25757576 -0.25757576 -0.00000000 1.0 0.24242424 -0.24242424 -0.00000000 1.0 0.22727273 -0.22727273 -0.00000000 1.0 0.21212121 -0.21212121 0.00000000 1.0 0.19696970 -0.19696970 0.00000000 1.0 0.18181818 -0.18181818 0.00000000 1.0 0.16666667 -0.16666667 -0.00000000 1.0 0.15151515 -0.15151515 0.00000000 1.0 0.13636364 -0.13636364 0.00000000 1.0 0.12121212 -0.12121212 0.00000000 1.0 0.10606061 -0.10606061 -0.00000000 1.0 0.09090909 -0.09090909 0.00000000 1.0 0.07575758 -0.07575758 0.00000000 1.0 0.06060606 -0.06060606 0.00000000 1.0 0.04545455 -0.04545455 -0.00000000 1.0 0.03030303 -0.03030303 0.00000000 1.0 0.01515152 -0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.00000000 0.01724138 1.0 -0.03448276 0.00000000 0.03448276 1.0 -0.05172414 -0.00000000 0.05172414 1.0 -0.06896552 0.00000000 0.06896552 1.0 -0.08620690 -0.00000000 0.08620690 1.0 -0.10344828 -0.00000000 0.10344828 1.0 -0.12068966 0.00000000 0.12068966 1.0 -0.13793103 0.00000000 0.13793103 1.0 -0.15517241 -0.00000000 0.15517241 1.0 -0.17241379 -0.00000000 0.17241379 1.0 -0.18965517 -0.00000000 0.18965517 1.0 -0.20689655 -0.00000000 0.20689655 1.0 -0.22413793 0.00000000 0.22413793 1.0 -0.24137931 0.00000000 0.24137931 1.0 -0.25862069 -0.00000000 0.25862069 1.0 -0.27586207 0.00000000 0.27586207 1.0 -0.29310345 -0.00000000 0.29310345 1.0 -0.31034483 -0.00000000 0.31034483 1.0 -0.32758621 -0.00000000 0.32758621 1.0 -0.34482759 -0.00000000 0.34482759 1.0 -0.36206897 -0.00000000 0.36206897 1.0 -0.37931034 -0.00000000 0.37931034 1.0 -0.39655172 0.00000000 0.39655172 1.0 -0.41379310 -0.00000000 0.41379310 1.0 -0.43103448 -0.00000000 0.43103448 1.0 -0.44827586 0.00000000 0.44827586 1.0 -0.46551724 -0.00000000 0.46551724 1.0 -0.48275862 0.00000000 0.48275862 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48484848 -0.48484848 0.48484848 1.0 -0.46969697 -0.46969697 0.46969697 1.0 -0.45454545 -0.45454545 0.45454545 1.0 -0.43939394 -0.43939394 0.43939394 1.0 -0.42424242 -0.42424242 0.42424242 1.0 -0.40909091 -0.40909091 0.40909091 1.0 -0.39393939 -0.39393939 0.39393939 1.0 -0.37878788 -0.37878788 0.37878788 1.0 -0.36363636 -0.36363636 0.36363636 1.0 -0.34848485 -0.34848485 0.34848485 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.31818182 -0.31818182 0.31818182 1.0 -0.30303030 -0.30303030 0.30303030 1.0 -0.28787879 -0.28787879 0.28787879 1.0 -0.27272727 -0.27272727 0.27272727 1.0 -0.25757576 -0.25757576 0.25757576 1.0 -0.24242424 -0.24242424 0.24242424 1.0 -0.22727273 -0.22727273 0.22727273 1.0 -0.21212121 -0.21212121 0.21212121 1.0 -0.19696970 -0.19696970 0.19696970 1.0 -0.18181818 -0.18181818 0.18181818 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15151515 -0.15151515 0.15151515 1.0 -0.13636364 -0.13636364 0.13636364 1.0 -0.12121212 -0.12121212 0.12121212 1.0 -0.10606061 -0.10606061 0.10606061 1.0 -0.09090909 -0.09090909 0.09090909 1.0 -0.07575758 -0.07575758 0.07575758 1.0 -0.06060606 -0.06060606 0.06060606 1.0 -0.04545455 -0.04545455 0.04545455 1.0 -0.03030303 -0.03030303 0.03030303 1.0 -0.01515152 -0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48076923 0.48076923 1.0 0.00000000 -0.46153846 0.46153846 1.0 0.00000000 -0.44230769 0.44230769 1.0 0.00000000 -0.42307692 0.42307692 1.0 0.00000000 -0.40384615 0.40384615 1.0 0.00000000 -0.38461538 0.38461538 1.0 0.00000000 -0.36538462 0.36538462 1.0 0.00000000 -0.34615385 0.34615385 1.0 0.00000000 -0.32692308 0.32692308 1.0 0.00000000 -0.30769231 0.30769231 1.0 0.00000000 -0.28846154 0.28846154 1.0 0.00000000 -0.26923077 0.26923077 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23076923 0.23076923 1.0 0.00000000 -0.21153846 0.21153846 1.0 0.00000000 -0.19230769 0.19230769 1.0 0.00000000 -0.17307692 0.17307692 1.0 0.00000000 -0.15384615 0.15384615 1.0 0.00000000 -0.13461538 0.13461538 1.0 0.00000000 -0.11538462 0.11538462 1.0 0.00000000 -0.09615385 0.09615385 1.0 0.00000000 -0.07692308 0.07692308 1.0 0.00000000 -0.05769231 0.05769231 1.0 0.00000000 -0.03846154 0.03846154 1.0 0.00000000 -0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0