! Pwscf input file created with ciftopw.py ! Compound: K3ReC4(N2O)2 &control calculation = 'bands' prefix = 'K3ReC4xN2Ox2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9430682504799996 celldm(2) = 1.0994789248696439 celldm(3) = 1.1629746835443036 celldm(4) = -0.3263918412080249 celldm(5) = -0.3002063932793111 celldm(6) = -0.2421283531671276 nat = 14 ntyp = 5 ecutwfc = 54.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Re 186.2070 Re.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 214 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48076923 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44230769 0.00000000 1.0 0.00000000 -0.42307692 0.00000000 1.0 0.00000000 -0.40384615 0.00000000 1.0 0.00000000 -0.38461538 0.00000000 1.0 0.00000000 -0.36538462 -0.00000000 1.0 0.00000000 -0.34615385 0.00000000 1.0 0.00000000 -0.32692308 0.00000000 1.0 0.00000000 -0.30769231 -0.00000000 1.0 0.00000000 -0.28846154 0.00000000 1.0 0.00000000 -0.26923077 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23076923 0.00000000 1.0 0.00000000 -0.21153846 -0.00000000 1.0 0.00000000 -0.19230769 0.00000000 1.0 0.00000000 -0.17307692 0.00000000 1.0 0.00000000 -0.15384615 0.00000000 1.0 0.00000000 -0.13461538 0.00000000 1.0 0.00000000 -0.11538462 -0.00000000 1.0 0.00000000 -0.09615385 -0.00000000 1.0 0.00000000 -0.07692308 -0.00000000 1.0 0.00000000 -0.05769231 0.00000000 1.0 0.00000000 -0.03846154 0.00000000 1.0 0.00000000 -0.01923077 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 -0.00000000 1.0 0.03448276 0.00000000 -0.00000000 1.0 0.05172414 0.00000000 -0.00000000 1.0 0.06896552 0.00000000 -0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.10344828 0.00000000 -0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 -0.00000000 1.0 0.15517241 -0.00000000 0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.20689655 0.00000000 -0.00000000 1.0 0.22413793 0.00000000 -0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.27586207 0.00000000 -0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.31034483 -0.00000000 0.00000000 1.0 0.32758621 0.00000000 -0.00000000 1.0 0.34482759 0.00000000 -0.00000000 1.0 0.36206897 -0.00000000 0.00000000 1.0 0.37931034 0.00000000 0.00000000 1.0 0.39655172 0.00000000 -0.00000000 1.0 0.41379310 0.00000000 -0.00000000 1.0 0.43103448 0.00000000 -0.00000000 1.0 0.44827586 0.00000000 -0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48387097 -0.48387097 -0.00000000 1.0 0.46774194 -0.46774194 -0.00000000 1.0 0.45161290 -0.45161290 -0.00000000 1.0 0.43548387 -0.43548387 -0.00000000 1.0 0.41935484 -0.41935484 0.00000000 1.0 0.40322581 -0.40322581 -0.00000000 1.0 0.38709677 -0.38709677 -0.00000000 1.0 0.37096774 -0.37096774 -0.00000000 1.0 0.35483871 -0.35483871 -0.00000000 1.0 0.33870968 -0.33870968 -0.00000000 1.0 0.32258065 -0.32258065 -0.00000000 1.0 0.30645161 -0.30645161 -0.00000000 1.0 0.29032258 -0.29032258 -0.00000000 1.0 0.27419355 -0.27419355 -0.00000000 1.0 0.25806452 -0.25806452 -0.00000000 1.0 0.24193548 -0.24193548 -0.00000000 1.0 0.22580645 -0.22580645 -0.00000000 1.0 0.20967742 -0.20967742 -0.00000000 1.0 0.19354839 -0.19354839 -0.00000000 1.0 0.17741935 -0.17741935 -0.00000000 1.0 0.16129032 -0.16129032 -0.00000000 1.0 0.14516129 -0.14516129 -0.00000000 1.0 0.12903226 -0.12903226 -0.00000000 1.0 0.11290323 -0.11290323 -0.00000000 1.0 0.09677419 -0.09677419 -0.00000000 1.0 0.08064516 -0.08064516 -0.00000000 1.0 0.06451613 -0.06451613 -0.00000000 1.0 0.04838710 -0.04838710 -0.00000000 1.0 0.03225806 -0.03225806 -0.00000000 1.0 0.01612903 -0.01612903 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 -0.48717949 -0.48717949 0.48717949 1.0 -0.47435897 -0.47435897 0.47435897 1.0 -0.46153846 -0.46153846 0.46153846 1.0 -0.44871795 -0.44871795 0.44871795 1.0 -0.43589744 -0.43589744 0.43589744 1.0 -0.42307692 -0.42307692 0.42307692 1.0 -0.41025641 -0.41025641 0.41025641 1.0 -0.39743590 -0.39743590 0.39743590 1.0 -0.38461538 -0.38461538 0.38461538 1.0 -0.37179487 -0.37179487 0.37179487 1.0 -0.35897436 -0.35897436 0.35897436 1.0 -0.34615385 -0.34615385 0.34615385 1.0 -0.33333333 -0.33333333 0.33333333 1.0 -0.32051282 -0.32051282 0.32051282 1.0 -0.30769231 -0.30769231 0.30769231 1.0 -0.29487179 -0.29487179 0.29487179 1.0 -0.28205128 -0.28205128 0.28205128 1.0 -0.26923077 -0.26923077 0.26923077 1.0 -0.25641026 -0.25641026 0.25641026 1.0 -0.24358974 -0.24358974 0.24358974 1.0 -0.23076923 -0.23076923 0.23076923 1.0 -0.21794872 -0.21794872 0.21794872 1.0 -0.20512821 -0.20512821 0.20512821 1.0 -0.19230769 -0.19230769 0.19230769 1.0 -0.17948718 -0.17948718 0.17948718 1.0 -0.16666667 -0.16666667 0.16666667 1.0 -0.15384615 -0.15384615 0.15384615 1.0 -0.14102564 -0.14102564 0.14102564 1.0 -0.12820513 -0.12820513 0.12820513 1.0 -0.11538462 -0.11538462 0.11538462 1.0 -0.10256410 -0.10256410 0.10256410 1.0 -0.08974359 -0.08974359 0.08974359 1.0 -0.07692308 -0.07692308 0.07692308 1.0 -0.06410256 -0.06410256 0.06410256 1.0 -0.05128205 -0.05128205 0.05128205 1.0 -0.03846154 -0.03846154 0.03846154 1.0 -0.02564103 -0.02564103 0.02564103 1.0 -0.01282051 -0.01282051 0.01282051 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48214286 0.48214286 1.0 0.00000000 -0.46428571 0.46428571 1.0 0.00000000 -0.44642857 0.44642857 1.0 0.00000000 -0.42857143 0.42857143 1.0 0.00000000 -0.41071429 0.41071429 1.0 0.00000000 -0.39285714 0.39285714 1.0 0.00000000 -0.37500000 0.37500000 1.0 0.00000000 -0.35714286 0.35714286 1.0 0.00000000 -0.33928571 0.33928571 1.0 0.00000000 -0.32142857 0.32142857 1.0 0.00000000 -0.30357143 0.30357143 1.0 0.00000000 -0.28571429 0.28571429 1.0 0.00000000 -0.26785714 0.26785714 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23214286 0.23214286 1.0 0.00000000 -0.21428571 0.21428571 1.0 0.00000000 -0.19642857 0.19642857 1.0 0.00000000 -0.17857143 0.17857143 1.0 0.00000000 -0.16071429 0.16071429 1.0 0.00000000 -0.14285714 0.14285714 1.0 0.00000000 -0.12500000 0.12500000 1.0 0.00000000 -0.10714286 0.10714286 1.0 0.00000000 -0.08928571 0.08928571 1.0 0.00000000 -0.07142857 0.07142857 1.0 0.00000000 -0.05357143 0.05357143 1.0 0.00000000 -0.03571429 0.03571429 1.0 0.00000000 -0.01785714 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0