! Pwscf input file created with ciftopw.py ! Compound: SrGe(HO2)2 &control calculation = 'bands' prefix = 'SrGexHO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7430648586639190 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2919219795126060 celldm(5) = -0.2919219795126060 celldm(6) = -0.4161560409747880 nat = 16 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 273 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01612903 1.0 0.00000000 0.00000000 0.03225806 1.0 0.00000000 0.00000000 0.04838710 1.0 0.00000000 0.00000000 0.06451613 1.0 0.00000000 0.00000000 0.08064516 1.0 0.00000000 0.00000000 0.09677419 1.0 0.00000000 0.00000000 0.11290323 1.0 0.00000000 0.00000000 0.12903226 1.0 0.00000000 0.00000000 0.14516129 1.0 0.00000000 0.00000000 0.16129032 1.0 0.00000000 0.00000000 0.17741935 1.0 0.00000000 0.00000000 0.19354839 1.0 0.00000000 0.00000000 0.20967742 1.0 0.00000000 0.00000000 0.22580645 1.0 0.00000000 0.00000000 0.24193548 1.0 0.00000000 0.00000000 0.25806452 1.0 0.00000000 0.00000000 0.27419355 1.0 0.00000000 0.00000000 0.29032258 1.0 0.00000000 0.00000000 0.30645161 1.0 0.00000000 0.00000000 0.32258065 1.0 0.00000000 0.00000000 0.33870968 1.0 0.00000000 0.00000000 0.35483871 1.0 0.00000000 0.00000000 0.37096774 1.0 0.00000000 0.00000000 0.38709677 1.0 0.00000000 0.00000000 0.40322581 1.0 0.00000000 0.00000000 0.41935484 1.0 0.00000000 0.00000000 0.43548387 1.0 0.00000000 0.00000000 0.45161290 1.0 0.00000000 0.00000000 0.46774194 1.0 0.00000000 0.00000000 0.48387097 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01612903 0.01612903 0.50000000 1.0 -0.03225806 0.03225806 0.50000000 1.0 -0.04838710 0.04838710 0.50000000 1.0 -0.06451613 0.06451613 0.50000000 1.0 -0.08064516 0.08064516 0.50000000 1.0 -0.09677419 0.09677419 0.50000000 1.0 -0.11290323 0.11290323 0.50000000 1.0 -0.12903226 0.12903226 0.50000000 1.0 -0.14516129 0.14516129 0.50000000 1.0 -0.16129032 0.16129032 0.50000000 1.0 -0.17741935 0.17741935 0.50000000 1.0 -0.19354839 0.19354839 0.50000000 1.0 -0.20967742 0.20967742 0.50000000 1.0 -0.22580645 0.22580645 0.50000000 1.0 -0.24193548 0.24193548 0.50000000 1.0 -0.25806452 0.25806452 0.50000000 1.0 -0.27419355 0.27419355 0.50000000 1.0 -0.29032258 0.29032258 0.50000000 1.0 -0.30645161 0.30645161 0.50000000 1.0 -0.32258065 0.32258065 0.50000000 1.0 -0.33870968 0.33870968 0.50000000 1.0 -0.35483871 0.35483871 0.50000000 1.0 -0.37096774 0.37096774 0.50000000 1.0 -0.38709677 0.38709677 0.50000000 1.0 -0.40322581 0.40322581 0.50000000 1.0 -0.41935484 0.41935484 0.50000000 1.0 -0.43548387 0.43548387 0.50000000 1.0 -0.45161290 0.45161290 0.50000000 1.0 -0.46774194 0.46774194 0.50000000 1.0 -0.48387097 0.48387097 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48837209 0.48837209 0.48837209 1.0 -0.47674419 0.47674419 0.47674419 1.0 -0.46511628 0.46511628 0.46511628 1.0 -0.45348837 0.45348837 0.45348837 1.0 -0.44186047 0.44186047 0.44186047 1.0 -0.43023256 0.43023256 0.43023256 1.0 -0.41860465 0.41860465 0.41860465 1.0 -0.40697674 0.40697674 0.40697674 1.0 -0.39534884 0.39534884 0.39534884 1.0 -0.38372093 0.38372093 0.38372093 1.0 -0.37209302 0.37209302 0.37209302 1.0 -0.36046512 0.36046512 0.36046512 1.0 -0.34883721 0.34883721 0.34883721 1.0 -0.33720930 0.33720930 0.33720930 1.0 -0.32558140 0.32558140 0.32558140 1.0 -0.31395349 0.31395349 0.31395349 1.0 -0.30232558 0.30232558 0.30232558 1.0 -0.29069767 0.29069767 0.29069767 1.0 -0.27906977 0.27906977 0.27906977 1.0 -0.26744186 0.26744186 0.26744186 1.0 -0.25581395 0.25581395 0.25581395 1.0 -0.24418605 0.24418605 0.24418605 1.0 -0.23255814 0.23255814 0.23255814 1.0 -0.22093023 0.22093023 0.22093023 1.0 -0.20930233 0.20930233 0.20930233 1.0 -0.19767442 0.19767442 0.19767442 1.0 -0.18604651 0.18604651 0.18604651 1.0 -0.17441860 0.17441860 0.17441860 1.0 -0.16279070 0.16279070 0.16279070 1.0 -0.15116279 0.15116279 0.15116279 1.0 -0.13953488 0.13953488 0.13953488 1.0 -0.12790698 0.12790698 0.12790698 1.0 -0.11627907 0.11627907 0.11627907 1.0 -0.10465116 0.10465116 0.10465116 1.0 -0.09302326 0.09302326 0.09302326 1.0 -0.08139535 0.08139535 0.08139535 1.0 -0.06976744 0.06976744 0.06976744 1.0 -0.05813953 0.05813953 0.05813953 1.0 -0.04651163 0.04651163 0.04651163 1.0 -0.03488372 0.03488372 0.03488372 1.0 -0.02325581 0.02325581 0.02325581 1.0 -0.01162791 0.01162791 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01060783 0.01060783 -0.01060783 1.0 0.02121567 0.02121567 -0.02121567 1.0 0.03182350 0.03182350 -0.03182350 1.0 0.04243134 0.04243134 -0.04243134 1.0 0.05303917 0.05303917 -0.05303917 1.0 0.06364701 0.06364701 -0.06364701 1.0 0.07425484 0.07425484 -0.07425484 1.0 0.08486267 0.08486267 -0.08486267 1.0 0.09547051 0.09547051 -0.09547051 1.0 0.10607834 0.10607834 -0.10607834 1.0 0.11668618 0.11668618 -0.11668618 1.0 0.12729401 0.12729401 -0.12729401 1.0 0.13790185 0.13790185 -0.13790185 1.0 0.14850968 0.14850968 -0.14850968 1.0 0.15911751 0.15911751 -0.15911751 1.0 0.16972535 0.16972535 -0.16972535 1.0 0.18033318 0.18033318 -0.18033318 1.0 0.19094102 0.19094102 -0.19094102 1.0 0.20154885 0.20154885 -0.20154885 1.0 0.21215669 0.21215669 -0.21215669 1.0 0.22276452 0.22276452 -0.22276452 1.0 0.23337235 0.23337235 -0.23337235 1.0 0.24398019 0.24398019 -0.24398019 1.0 0.25458802 0.25458802 -0.25458802 1.0 0.26519586 0.26519586 -0.26519586 1.0 0.27580369 0.27580369 -0.27580369 1.0 0.28641153 0.28641153 -0.28641153 1.0 0.29701936 0.29701936 -0.29701936 1.0 0.30762719 0.30762719 -0.30762719 1.0 0.31823503 0.31823503 -0.31823503 1.0 0.32884286 0.32884286 -0.32884286 1.0 0.33945070 0.33945070 -0.33945070 1.0 0.35005853 0.35005853 -0.35005853 1.0 0.36066637 0.36066637 -0.36066637 1.0 0.37127420 0.37127420 -0.37127420 1.0 0.38188203 0.38188203 -0.38188203 1.0 0.39248987 0.39248987 -0.39248987 1.0 0.40309770 0.40309770 -0.40309770 1.0 0.41370554 0.41370554 -0.41370554 1.0 0.42431337 0.42431337 -0.42431337 1.0 0.43492121 0.43492121 -0.43492121 1.0 0.44552904 0.44552904 -0.44552904 1.0 0.45613687 0.45613687 -0.45613687 1.0 0.45613687 0.45613687 -0.45613687 1.0 0.45041085 0.45041085 -0.43652196 1.0 0.44468483 0.44468483 -0.41690705 1.0 0.43895880 0.43895880 -0.39729213 1.0 0.43323278 0.43323278 -0.37767722 1.0 0.42750675 0.42750675 -0.35806231 1.0 0.42178073 0.42178073 -0.33844740 1.0 0.41605470 0.41605470 -0.31883248 1.0 0.41032868 0.41032868 -0.29921757 1.0 0.40460266 0.40460266 -0.27960266 1.0 0.39887663 0.39887663 -0.25998774 1.0 0.39315061 0.39315061 -0.24037283 1.0 0.38742458 0.38742458 -0.22075792 1.0 0.38169856 0.38169856 -0.20114300 1.0 0.37597253 0.37597253 -0.18152809 1.0 0.37024651 0.37024651 -0.16191318 1.0 0.36452049 0.36452049 -0.14229826 1.0 0.35879446 0.35879446 -0.12268335 1.0 0.35306844 0.35306844 -0.10306844 1.0 0.34734241 0.34734241 -0.08345352 1.0 0.34161639 0.34161639 -0.06383861 1.0 0.33589036 0.33589036 -0.04422370 1.0 0.33016434 0.33016434 -0.02460878 1.0 0.32443832 0.32443832 -0.00499387 1.0 0.31871229 0.31871229 0.01462104 1.0 0.31298627 0.31298627 0.03423596 1.0 0.30726024 0.30726024 0.05385087 1.0 0.30153422 0.30153422 0.07346578 1.0 0.29580819 0.29580819 0.09308069 1.0 0.29008217 0.29008217 0.11269561 1.0 0.28435615 0.28435615 0.13231052 1.0 0.27863012 0.27863012 0.15192543 1.0 0.27290410 0.27290410 0.17154035 1.0 0.26717807 0.26717807 0.19115526 1.0 0.26145205 0.26145205 0.21077017 1.0 0.25572602 0.25572602 0.23038509 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23863636 0.26136364 0.23863636 1.0 0.22727273 0.27272727 0.22727273 1.0 0.21590909 0.28409091 0.21590909 1.0 0.20454545 0.29545455 0.20454545 1.0 0.19318182 0.30681818 0.19318182 1.0 0.18181818 0.31818182 0.18181818 1.0 0.17045455 0.32954545 0.17045455 1.0 0.15909091 0.34090909 0.15909091 1.0 0.14772727 0.35227273 0.14772727 1.0 0.13636364 0.36363636 0.13636364 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11363636 0.38636364 0.11363636 1.0 0.10227273 0.39772727 0.10227273 1.0 0.09090909 0.40909091 0.09090909 1.0 0.07954545 0.42045455 0.07954545 1.0 0.06818182 0.43181818 0.06818182 1.0 0.05681818 0.44318182 0.05681818 1.0 0.04545455 0.45454545 0.04545455 1.0 0.03409091 0.46590909 0.03409091 1.0 0.02272727 0.47727273 0.02272727 1.0 0.01136364 0.48863636 0.01136364 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 -0.01572886 0.50151252 0.01572886 1.0 -0.03145772 0.50302504 0.03145772 1.0 -0.04718657 0.50453756 0.04718657 1.0 -0.06291543 0.50605009 0.06291543 1.0 -0.07864429 0.50756261 0.07864429 1.0 -0.09437315 0.50907513 0.09437315 1.0 -0.11010200 0.51058765 0.11010200 1.0 -0.12583086 0.51210017 0.12583086 1.0 -0.14155972 0.51361269 0.14155972 1.0 -0.15728858 0.51512522 0.15728858 1.0 -0.17301744 0.51663774 0.17301744 1.0 -0.18874629 0.51815026 0.18874629 1.0 -0.20447515 0.51966278 0.20447515 1.0 -0.22020401 0.52117530 0.22020401 1.0 -0.23593287 0.52268782 0.23593287 1.0 -0.25166172 0.52420035 0.25166172 1.0 -0.26739058 0.52571287 0.26739058 1.0 -0.28311944 0.52722539 0.28311944 1.0 -0.29884830 0.52873791 0.29884830 1.0 -0.31457715 0.53025043 0.31457715 1.0 -0.33030601 0.53176295 0.33030601 1.0 -0.34603487 0.53327547 0.34603487 1.0 -0.36176373 0.53478800 0.36176373 1.0 -0.37749259 0.53630052 0.37749259 1.0 -0.39322144 0.53781304 0.39322144 1.0 -0.40895030 0.53932556 0.40895030 1.0 -0.42467916 0.54083808 0.42467916 1.0 -0.44040802 0.54235060 0.44040802 1.0 -0.45613687 0.54386313 0.45613687 1.0 -0.45613687 0.54386313 0.45613687 1.0 -0.46490950 0.53509050 0.46490950 1.0 -0.47368212 0.52631788 0.47368212 1.0 -0.48245475 0.51754525 0.48245475 1.0 -0.49122737 0.50877263 0.49122737 1.0 -0.50000000 0.50000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01041667 0.01041667 0.48958333 1.0 0.02083333 0.02083333 0.47916667 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04166667 0.04166667 0.45833333 1.0 0.05208333 0.05208333 0.44791667 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07291667 0.07291667 0.42708333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10416667 0.10416667 0.39583333 1.0 0.11458333 0.11458333 0.38541667 1.0 0.12500000 0.12500000 0.37500000 1.0 0.13541667 0.13541667 0.36458333 1.0 0.14583333 0.14583333 0.35416667 1.0 0.15625000 0.15625000 0.34375000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.17708333 0.17708333 0.32291667 1.0 0.18750000 0.18750000 0.31250000 1.0 0.19791667 0.19791667 0.30208333 1.0 0.20833333 0.20833333 0.29166667 1.0 0.21875000 0.21875000 0.28125000 1.0 0.22916667 0.22916667 0.27083333 1.0 0.23958333 0.23958333 0.26041667 1.0 0.25000000 0.25000000 0.25000000 1.0