! Pwscf input file created with ciftopw.py ! Compound: ZrSiSe &control calculation = 'bands' prefix = 'ZrSiSe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.8483669841359998 celldm(2) = 1.0000000000000000 celldm(3) = 2.3068432671081678 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 6 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 366 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01136364 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.03409091 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.05681818 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.07954545 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.10227273 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.14772727 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.17045455 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.19318182 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.21590909 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.23863636 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26136364 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.28409091 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.30681818 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.32954545 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.35227273 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.39772727 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.42045455 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.44318182 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.46590909 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.48863636 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01136364 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.03409091 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.05681818 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.07954545 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.10227273 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.14772727 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.17045455 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.19318182 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.21590909 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.23863636 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.26136364 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.28409091 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.30681818 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.32954545 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.35227273 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.39772727 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.42045455 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.44318182 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.46590909 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.48863636 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49193548 0.49193548 0.00000000 1.0 0.48387097 0.48387097 0.00000000 1.0 0.47580645 0.47580645 0.00000000 1.0 0.46774194 0.46774194 0.00000000 1.0 0.45967742 0.45967742 0.00000000 1.0 0.45161290 0.45161290 0.00000000 1.0 0.44354839 0.44354839 0.00000000 1.0 0.43548387 0.43548387 0.00000000 1.0 0.42741935 0.42741935 0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.41129032 0.41129032 0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.39516129 0.39516129 0.00000000 1.0 0.38709677 0.38709677 0.00000000 1.0 0.37903226 0.37903226 0.00000000 1.0 0.37096774 0.37096774 0.00000000 1.0 0.36290323 0.36290323 0.00000000 1.0 0.35483871 0.35483871 0.00000000 1.0 0.34677419 0.34677419 0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.33064516 0.33064516 0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.31451613 0.31451613 0.00000000 1.0 0.30645161 0.30645161 0.00000000 1.0 0.29838710 0.29838710 0.00000000 1.0 0.29032258 0.29032258 0.00000000 1.0 0.28225806 0.28225806 0.00000000 1.0 0.27419355 0.27419355 0.00000000 1.0 0.26612903 0.26612903 0.00000000 1.0 0.25806452 0.25806452 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.24193548 0.24193548 0.00000000 1.0 0.23387097 0.23387097 0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.21774194 0.21774194 0.00000000 1.0 0.20967742 0.20967742 0.00000000 1.0 0.20161290 0.20161290 0.00000000 1.0 0.19354839 0.19354839 0.00000000 1.0 0.18548387 0.18548387 0.00000000 1.0 0.17741935 0.17741935 0.00000000 1.0 0.16935484 0.16935484 0.00000000 1.0 0.16129032 0.16129032 0.00000000 1.0 0.15322581 0.15322581 0.00000000 1.0 0.14516129 0.14516129 0.00000000 1.0 0.13709677 0.13709677 0.00000000 1.0 0.12903226 0.12903226 0.00000000 1.0 0.12096774 0.12096774 0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.10483871 0.10483871 0.00000000 1.0 0.09677419 0.09677419 0.00000000 1.0 0.08870968 0.08870968 0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.07258065 0.07258065 0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.05645161 0.05645161 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.04032258 0.04032258 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.02419355 0.02419355 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.00806452 0.00806452 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 -0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 -0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01136364 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.03409091 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.05681818 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.07954545 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.10227273 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.14772727 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.17045455 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.19318182 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.21590909 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.23863636 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.26136364 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.28409091 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.30681818 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.32954545 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.35227273 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.39772727 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.42045455 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.44318182 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.46590909 0.50000000 1.0 0.00000000 0.47727273 0.50000000 1.0 0.00000000 0.48863636 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01136364 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.03409091 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.05681818 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.07954545 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.10227273 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.14772727 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.17045455 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.19318182 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.21590909 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.23863636 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26136364 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.28409091 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.30681818 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.32954545 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.35227273 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.39772727 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.42045455 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.44318182 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.46590909 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.48863636 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49193548 0.49193548 0.50000000 1.0 0.48387097 0.48387097 0.50000000 1.0 0.47580645 0.47580645 0.50000000 1.0 0.46774194 0.46774194 0.50000000 1.0 0.45967742 0.45967742 0.50000000 1.0 0.45161290 0.45161290 0.50000000 1.0 0.44354839 0.44354839 0.50000000 1.0 0.43548387 0.43548387 0.50000000 1.0 0.42741935 0.42741935 0.50000000 1.0 0.41935484 0.41935484 0.50000000 1.0 0.41129032 0.41129032 0.50000000 1.0 0.40322581 0.40322581 0.50000000 1.0 0.39516129 0.39516129 0.50000000 1.0 0.38709677 0.38709677 0.50000000 1.0 0.37903226 0.37903226 0.50000000 1.0 0.37096774 0.37096774 0.50000000 1.0 0.36290323 0.36290323 0.50000000 1.0 0.35483871 0.35483871 0.50000000 1.0 0.34677419 0.34677419 0.50000000 1.0 0.33870968 0.33870968 0.50000000 1.0 0.33064516 0.33064516 0.50000000 1.0 0.32258065 0.32258065 0.50000000 1.0 0.31451613 0.31451613 0.50000000 1.0 0.30645161 0.30645161 0.50000000 1.0 0.29838710 0.29838710 0.50000000 1.0 0.29032258 0.29032258 0.50000000 1.0 0.28225806 0.28225806 0.50000000 1.0 0.27419355 0.27419355 0.50000000 1.0 0.26612903 0.26612903 0.50000000 1.0 0.25806452 0.25806452 0.50000000 1.0 0.25000000 0.25000000 0.50000000 1.0 0.24193548 0.24193548 0.50000000 1.0 0.23387097 0.23387097 0.50000000 1.0 0.22580645 0.22580645 0.50000000 1.0 0.21774194 0.21774194 0.50000000 1.0 0.20967742 0.20967742 0.50000000 1.0 0.20161290 0.20161290 0.50000000 1.0 0.19354839 0.19354839 0.50000000 1.0 0.18548387 0.18548387 0.50000000 1.0 0.17741935 0.17741935 0.50000000 1.0 0.16935484 0.16935484 0.50000000 1.0 0.16129032 0.16129032 0.50000000 1.0 0.15322581 0.15322581 0.50000000 1.0 0.14516129 0.14516129 0.50000000 1.0 0.13709677 0.13709677 0.50000000 1.0 0.12903226 0.12903226 0.50000000 1.0 0.12096774 0.12096774 0.50000000 1.0 0.11290323 0.11290323 0.50000000 1.0 0.10483871 0.10483871 0.50000000 1.0 0.09677419 0.09677419 0.50000000 1.0 0.08870968 0.08870968 0.50000000 1.0 0.08064516 0.08064516 0.50000000 1.0 0.07258065 0.07258065 0.50000000 1.0 0.06451613 0.06451613 0.50000000 1.0 0.05645161 0.05645161 0.50000000 1.0 0.04838710 0.04838710 0.50000000 1.0 0.04032258 0.04032258 0.50000000 1.0 0.03225806 0.03225806 0.50000000 1.0 0.02419355 0.02419355 0.50000000 1.0 0.01612903 0.01612903 0.50000000 1.0 0.00806452 0.00806452 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02631579 1.0 0.00000000 0.50000000 0.05263158 1.0 0.00000000 0.50000000 0.07894737 1.0 0.00000000 0.50000000 0.10526316 1.0 0.00000000 0.50000000 0.13157895 1.0 0.00000000 0.50000000 0.15789474 1.0 0.00000000 0.50000000 0.18421053 1.0 0.00000000 0.50000000 0.21052632 1.0 0.00000000 0.50000000 0.23684211 1.0 0.00000000 0.50000000 0.26315789 1.0 0.00000000 0.50000000 0.28947368 1.0 0.00000000 0.50000000 0.31578947 1.0 0.00000000 0.50000000 0.34210526 1.0 0.00000000 0.50000000 0.36842105 1.0 0.00000000 0.50000000 0.39473684 1.0 0.00000000 0.50000000 0.42105263 1.0 0.00000000 0.50000000 0.44736842 1.0 0.00000000 0.50000000 0.47368421 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02631579 1.0 0.50000000 0.50000000 0.05263158 1.0 0.50000000 0.50000000 0.07894737 1.0 0.50000000 0.50000000 0.10526316 1.0 0.50000000 0.50000000 0.13157895 1.0 0.50000000 0.50000000 0.15789474 1.0 0.50000000 0.50000000 0.18421053 1.0 0.50000000 0.50000000 0.21052632 1.0 0.50000000 0.50000000 0.23684211 1.0 0.50000000 0.50000000 0.26315789 1.0 0.50000000 0.50000000 0.28947368 1.0 0.50000000 0.50000000 0.31578947 1.0 0.50000000 0.50000000 0.34210526 1.0 0.50000000 0.50000000 0.36842105 1.0 0.50000000 0.50000000 0.39473684 1.0 0.50000000 0.50000000 0.42105263 1.0 0.50000000 0.50000000 0.44736842 1.0 0.50000000 0.50000000 0.47368421 1.0 0.50000000 0.50000000 0.50000000 1.0