! Pwscf input file created with ciftopw.py ! Compound: BaCaGe &control calculation = 'bands' prefix = 'BaCaGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6376025438999999 celldm(2) = 1.6745098039215687 celldm(3) = 1.8058823529411767 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 274.00000000 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 -0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 -0.00000000 0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 -0.00000000 0.00000000 1.0 0.17741935 0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 -0.00000000 0.00000000 1.0 0.24193548 0.00000000 0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 -0.00000000 0.00000000 1.0 0.32258065 -0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 0.00000000 0.00000000 1.0 0.37096774 -0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 -0.00000000 0.00000000 1.0 0.46774194 -0.00000000 0.00000000 1.0 0.48387097 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02631579 0.00000000 1.0 0.50000000 0.05263158 0.00000000 1.0 0.50000000 0.07894737 0.00000000 1.0 0.50000000 0.10526316 0.00000000 1.0 0.50000000 0.13157895 0.00000000 1.0 0.50000000 0.15789474 0.00000000 1.0 0.50000000 0.18421053 0.00000000 1.0 0.50000000 0.21052632 0.00000000 1.0 0.50000000 0.23684211 0.00000000 1.0 0.50000000 0.26315789 0.00000000 1.0 0.50000000 0.28947368 0.00000000 1.0 0.50000000 0.31578947 0.00000000 1.0 0.50000000 0.34210526 0.00000000 1.0 0.50000000 0.36842105 0.00000000 1.0 0.50000000 0.39473684 0.00000000 1.0 0.50000000 0.42105263 0.00000000 1.0 0.50000000 0.44736842 0.00000000 1.0 0.50000000 0.47368421 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48387097 0.50000000 0.00000000 1.0 0.46774194 0.50000000 0.00000000 1.0 0.45161290 0.50000000 0.00000000 1.0 0.43548387 0.50000000 0.00000000 1.0 0.41935484 0.50000000 0.00000000 1.0 0.40322581 0.50000000 0.00000000 1.0 0.38709677 0.50000000 0.00000000 1.0 0.37096774 0.50000000 0.00000000 1.0 0.35483871 0.50000000 0.00000000 1.0 0.33870968 0.50000000 0.00000000 1.0 0.32258065 0.50000000 0.00000000 1.0 0.30645161 0.50000000 0.00000000 1.0 0.29032258 0.50000000 0.00000000 1.0 0.27419355 0.50000000 0.00000000 1.0 0.25806452 0.50000000 0.00000000 1.0 0.24193548 0.50000000 0.00000000 1.0 0.22580645 0.50000000 0.00000000 1.0 0.20967742 0.50000000 0.00000000 1.0 0.19354839 0.50000000 0.00000000 1.0 0.17741935 0.50000000 0.00000000 1.0 0.16129032 0.50000000 0.00000000 1.0 0.14516129 0.50000000 0.00000000 1.0 0.12903226 0.50000000 0.00000000 1.0 0.11290323 0.50000000 0.00000000 1.0 0.09677419 0.50000000 0.00000000 1.0 0.08064516 0.50000000 0.00000000 1.0 0.06451613 0.50000000 0.00000000 1.0 0.04838710 0.50000000 0.00000000 1.0 0.03225806 0.50000000 0.00000000 1.0 0.01612903 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47368421 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 0.00000000 1.0 0.00000000 0.34210526 0.00000000 1.0 0.00000000 0.31578947 0.00000000 1.0 0.00000000 0.28947368 0.00000000 1.0 0.00000000 0.26315789 0.00000000 1.0 0.00000000 0.23684211 0.00000000 1.0 0.00000000 0.21052632 0.00000000 1.0 0.00000000 0.18421053 0.00000000 1.0 0.00000000 0.15789474 0.00000000 1.0 0.00000000 0.13157895 0.00000000 1.0 0.00000000 0.10526316 0.00000000 1.0 0.00000000 0.07894737 0.00000000 1.0 0.00000000 0.05263158 0.00000000 1.0 0.00000000 0.02631579 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02777778 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 -0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 -0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.30555556 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01612903 0.00000000 0.50000000 1.0 0.03225806 0.00000000 0.50000000 1.0 0.04838710 0.00000000 0.50000000 1.0 0.06451613 0.00000000 0.50000000 1.0 0.08064516 -0.00000000 0.50000000 1.0 0.09677419 0.00000000 0.50000000 1.0 0.11290323 -0.00000000 0.50000000 1.0 0.12903226 -0.00000000 0.50000000 1.0 0.14516129 -0.00000000 0.50000000 1.0 0.16129032 -0.00000000 0.50000000 1.0 0.17741935 -0.00000000 0.50000000 1.0 0.19354839 0.00000000 0.50000000 1.0 0.20967742 0.00000000 0.50000000 1.0 0.22580645 0.00000000 0.50000000 1.0 0.24193548 0.00000000 0.50000000 1.0 0.25806452 0.00000000 0.50000000 1.0 0.27419355 0.00000000 0.50000000 1.0 0.29032258 0.00000000 0.50000000 1.0 0.30645161 0.00000000 0.50000000 1.0 0.32258065 0.00000000 0.50000000 1.0 0.33870968 0.00000000 0.50000000 1.0 0.35483871 0.00000000 0.50000000 1.0 0.37096774 0.00000000 0.50000000 1.0 0.38709677 0.00000000 0.50000000 1.0 0.40322581 0.00000000 0.50000000 1.0 0.41935484 0.00000000 0.50000000 1.0 0.43548387 0.00000000 0.50000000 1.0 0.45161290 0.00000000 0.50000000 1.0 0.46774194 0.00000000 0.50000000 1.0 0.48387097 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02631579 0.50000000 1.0 0.50000000 0.05263158 0.50000000 1.0 0.50000000 0.07894737 0.50000000 1.0 0.50000000 0.10526316 0.50000000 1.0 0.50000000 0.13157895 0.50000000 1.0 0.50000000 0.15789474 0.50000000 1.0 0.50000000 0.18421053 0.50000000 1.0 0.50000000 0.21052632 0.50000000 1.0 0.50000000 0.23684211 0.50000000 1.0 0.50000000 0.26315789 0.50000000 1.0 0.50000000 0.28947368 0.50000000 1.0 0.50000000 0.31578947 0.50000000 1.0 0.50000000 0.34210526 0.50000000 1.0 0.50000000 0.36842105 0.50000000 1.0 0.50000000 0.39473684 0.50000000 1.0 0.50000000 0.42105263 0.50000000 1.0 0.50000000 0.44736842 0.50000000 1.0 0.50000000 0.47368421 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48387097 0.50000000 0.50000000 1.0 0.46774194 0.50000000 0.50000000 1.0 0.45161290 0.50000000 0.50000000 1.0 0.43548387 0.50000000 0.50000000 1.0 0.41935484 0.50000000 0.50000000 1.0 0.40322581 0.50000000 0.50000000 1.0 0.38709677 0.50000000 0.50000000 1.0 0.37096774 0.50000000 0.50000000 1.0 0.35483871 0.50000000 0.50000000 1.0 0.33870968 0.50000000 0.50000000 1.0 0.32258065 0.50000000 0.50000000 1.0 0.30645161 0.50000000 0.50000000 1.0 0.29032258 0.50000000 0.50000000 1.0 0.27419355 0.50000000 0.50000000 1.0 0.25806452 0.50000000 0.50000000 1.0 0.24193548 0.50000000 0.50000000 1.0 0.22580645 0.50000000 0.50000000 1.0 0.20967742 0.50000000 0.50000000 1.0 0.19354839 0.50000000 0.50000000 1.0 0.17741935 0.50000000 0.50000000 1.0 0.16129032 0.50000000 0.50000000 1.0 0.14516129 0.50000000 0.50000000 1.0 0.12903226 0.50000000 0.50000000 1.0 0.11290323 0.50000000 0.50000000 1.0 0.09677419 0.50000000 0.50000000 1.0 0.08064516 0.50000000 0.50000000 1.0 0.06451613 0.50000000 0.50000000 1.0 0.04838710 0.50000000 0.50000000 1.0 0.03225806 0.50000000 0.50000000 1.0 0.01612903 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47368421 0.50000000 1.0 0.00000000 0.44736842 0.50000000 1.0 0.00000000 0.42105263 0.50000000 1.0 0.00000000 0.39473684 0.50000000 1.0 0.00000000 0.36842105 0.50000000 1.0 0.00000000 0.34210526 0.50000000 1.0 0.00000000 0.31578947 0.50000000 1.0 0.00000000 0.28947368 0.50000000 1.0 0.00000000 0.26315789 0.50000000 1.0 0.00000000 0.23684211 0.50000000 1.0 0.00000000 0.21052632 0.50000000 1.0 0.00000000 0.18421053 0.50000000 1.0 0.00000000 0.15789474 0.50000000 1.0 0.00000000 0.13157895 0.50000000 1.0 0.00000000 0.10526316 0.50000000 1.0 0.00000000 0.07894737 0.50000000 1.0 0.00000000 0.05263158 0.50000000 1.0 0.00000000 0.02631579 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02777778 1.0 -0.00000000 0.50000000 0.05555556 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.13888889 1.0 -0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19444444 1.0 -0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27777778 1.0 -0.00000000 0.50000000 0.30555556 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.47222222 1.0 0.50000000 0.00000000 0.44444444 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.38888889 1.0 0.50000000 -0.00000000 0.36111111 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 -0.00000000 0.30555556 1.0 0.50000000 0.00000000 0.27777778 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22222222 1.0 0.50000000 -0.00000000 0.19444444 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 -0.00000000 0.13888889 1.0 0.50000000 -0.00000000 0.11111111 1.0 0.50000000 -0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.05555556 1.0 0.50000000 0.00000000 0.02777778 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02777778 1.0 0.50000000 0.50000000 0.05555556 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.11111111 1.0 0.50000000 0.50000000 0.13888889 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.19444444 1.0 0.50000000 0.50000000 0.22222222 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27777778 1.0 0.50000000 0.50000000 0.30555556 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.36111111 1.0 0.50000000 0.50000000 0.38888889 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.44444444 1.0 0.50000000 0.50000000 0.47222222 1.0 0.50000000 0.50000000 0.50000000 1.0