! Pwscf input file created with ciftopw.py ! Compound: Ba3(GeN)2 &control calculation = 'bands' prefix = 'Ba3xGeNx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6469651870873996 celldm(2) = 2.3772055552809768 celldm(3) = 2.5042504818860278 celldm(4) = 0.3995972012454462 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ba 137.3270 Ba.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 228 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02840829 0.51195855 1.0 0.00000000 0.05681659 0.52391711 1.0 0.00000000 0.08522488 0.53587566 1.0 0.00000000 0.11363318 0.54783421 1.0 0.00000000 0.14204147 0.55979277 1.0 0.00000000 0.17044977 0.57175132 1.0 0.00000000 0.19885806 0.58370987 1.0 0.00000000 0.22726636 0.59566842 1.0 0.00000000 0.25567465 0.60762698 1.0 0.00000000 0.28408295 0.61958553 1.0 0.00000000 0.31249124 0.63154408 1.0 0.00000000 0.34089954 0.64350264 1.0 0.00000000 0.36930783 0.65546119 1.0 0.00000000 0.36930783 0.65546119 1.0 0.00000000 0.38382919 0.63818772 1.0 0.00000000 0.39835054 0.62091426 1.0 0.00000000 0.41287189 0.60364079 1.0 0.00000000 0.42739324 0.58636733 1.0 0.00000000 0.44191459 0.56909386 1.0 0.00000000 0.45643594 0.55182040 1.0 0.00000000 0.47095730 0.53454693 1.0 0.00000000 0.48547865 0.51727347 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01282051 0.50000000 0.50000000 1.0 0.02564103 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.05128205 0.50000000 0.50000000 1.0 0.06410256 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.08974359 0.50000000 0.50000000 1.0 0.10256410 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.12820513 0.50000000 0.50000000 1.0 0.14102564 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.17948718 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.20512821 0.50000000 0.50000000 1.0 0.21794872 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.24358974 0.50000000 0.50000000 1.0 0.25641026 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.28205128 0.50000000 0.50000000 1.0 0.29487179 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.32051282 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.35897436 0.50000000 0.50000000 1.0 0.37179487 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.39743590 0.50000000 0.50000000 1.0 0.41025641 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.43589744 0.50000000 0.50000000 1.0 0.44871795 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.47435897 0.50000000 0.50000000 1.0 0.48717949 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51452135 0.48272653 1.0 0.50000000 0.52904270 0.46545307 1.0 0.50000000 0.54356406 0.44817960 1.0 0.50000000 0.55808541 0.43090614 1.0 0.50000000 0.57260676 0.41363267 1.0 0.50000000 0.58712811 0.39635921 1.0 0.50000000 0.60164946 0.37908574 1.0 0.50000000 0.61617081 0.36181228 1.0 0.50000000 0.63069217 0.34453881 1.0 0.50000000 0.63069217 0.34453881 1.0 0.50000000 0.61881106 0.31321710 1.0 0.50000000 0.60692995 0.28189539 1.0 0.50000000 0.59504885 0.25057368 1.0 0.50000000 0.58316774 0.21925197 1.0 0.50000000 0.57128664 0.18793026 1.0 0.50000000 0.55940553 0.15660855 1.0 0.50000000 0.54752442 0.12528684 1.0 0.50000000 0.53564332 0.09396513 1.0 0.50000000 0.52376221 0.06264342 1.0 0.50000000 0.51188111 0.03132171 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48717949 0.50000000 0.00000000 1.0 0.47435897 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.44871795 0.50000000 0.00000000 1.0 0.43589744 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.41025641 0.50000000 0.00000000 1.0 0.39743590 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.37179487 0.50000000 0.00000000 1.0 0.35897436 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32051282 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.29487179 0.50000000 0.00000000 1.0 0.28205128 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.25641026 0.50000000 0.00000000 1.0 0.24358974 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.21794872 0.50000000 0.00000000 1.0 0.20512821 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.17948718 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.14102564 0.50000000 0.00000000 1.0 0.12820513 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.10256410 0.50000000 0.00000000 1.0 0.08974359 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.06410256 0.50000000 0.00000000 1.0 0.05128205 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.02564103 0.50000000 0.00000000 1.0 0.01282051 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.51188111 0.03132171 1.0 0.00000000 0.52376221 0.06264342 1.0 0.00000000 0.53564332 0.09396513 1.0 0.00000000 0.54752442 0.12528684 1.0 0.00000000 0.55940553 0.15660855 1.0 0.00000000 0.57128664 0.18793026 1.0 0.00000000 0.58316774 0.21925197 1.0 0.00000000 0.59504885 0.25057368 1.0 0.00000000 0.60692995 0.28189539 1.0 0.00000000 0.61881106 0.31321710 1.0 0.00000000 0.63069217 0.34453881 1.0 0.50000000 0.36930783 0.65546119 1.0 0.50000000 0.34089954 0.64350264 1.0 0.50000000 0.31249124 0.63154408 1.0 0.50000000 0.28408295 0.61958553 1.0 0.50000000 0.25567465 0.60762698 1.0 0.50000000 0.22726636 0.59566842 1.0 0.50000000 0.19885806 0.58370987 1.0 0.50000000 0.17044977 0.57175132 1.0 0.50000000 0.14204147 0.55979277 1.0 0.50000000 0.11363318 0.54783421 1.0 0.50000000 0.08522488 0.53587566 1.0 0.50000000 0.05681659 0.52391711 1.0 0.50000000 0.02840829 0.51195855 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 0.00000000 0.50000000 1.0 0.02564103 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.05128205 0.00000000 0.50000000 1.0 0.06410256 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.08974359 0.00000000 0.50000000 1.0 0.10256410 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.12820513 0.00000000 0.50000000 1.0 0.14102564 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17948718 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.20512821 0.00000000 0.50000000 1.0 0.21794872 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.24358974 0.00000000 0.50000000 1.0 0.25641026 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.28205128 0.00000000 0.50000000 1.0 0.29487179 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.32051282 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.35897436 0.00000000 0.50000000 1.0 0.37179487 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.39743590 0.00000000 0.50000000 1.0 0.41025641 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.43589744 0.00000000 0.50000000 1.0 0.44871795 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.47435897 0.00000000 0.50000000 1.0 0.48717949 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0