! Pwscf input file created with ciftopw.py ! Compound: Ba2Ni5Ge4 &control calculation = 'bands' prefix = 'Ba2Ni5Ge4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.4377821847888193 celldm(2) = 1.0000000000000000 celldm(3) = 1.4438318509411903 celldm(4) = 0.4561258825084575 celldm(5) = 0.4561258825084575 celldm(6) = 0.8100832235681754 nat = 11 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 -0.00000000 1.0 0.03448276 0.03448276 -0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 -0.00000000 1.0 0.08620690 0.08620690 0.00000000 1.0 0.10344828 0.10344828 0.00000000 1.0 0.12068966 0.12068966 -0.00000000 1.0 0.13793103 0.13793103 -0.00000000 1.0 0.15517241 0.15517241 0.00000000 1.0 0.17241379 0.17241379 0.00000000 1.0 0.18965517 0.18965517 0.00000000 1.0 0.20689655 0.20689655 0.00000000 1.0 0.22413793 0.22413793 0.00000000 1.0 0.24137931 0.24137931 -0.00000000 1.0 0.25862069 0.25862069 0.00000000 1.0 0.27586207 0.27586207 -0.00000000 1.0 0.29310345 0.29310345 0.00000000 1.0 0.31034483 0.31034483 0.00000000 1.0 0.32758621 0.32758621 -0.00000000 1.0 0.34482759 0.34482759 0.00000000 1.0 0.36206897 0.36206897 -0.00000000 1.0 0.37931034 0.37931034 0.00000000 1.0 0.39655172 0.39655172 0.00000000 1.0 0.41379310 0.41379310 0.00000000 1.0 0.43103448 0.43103448 0.00000000 1.0 0.44827586 0.44827586 0.00000000 1.0 0.46551724 0.46551724 0.00000000 1.0 0.48275862 0.48275862 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50930954 0.50930954 0.02946865 1.0 0.51861909 0.51861909 0.05893730 1.0 0.52792863 0.52792863 0.08840595 1.0 0.53723817 0.53723817 0.11787460 1.0 0.54654771 0.54654771 0.14734325 1.0 0.55585726 0.55585726 0.17681190 1.0 0.55585726 0.55585726 0.17681190 1.0 0.55186745 0.55186745 0.19989677 1.0 0.54787765 0.54787765 0.22298163 1.0 0.54388784 0.54388784 0.24606649 1.0 0.53989804 0.53989804 0.26915136 1.0 0.53590824 0.53590824 0.29223622 1.0 0.53191843 0.53191843 0.31532109 1.0 0.52792863 0.52792863 0.33840595 1.0 0.52393882 0.52393882 0.36149082 1.0 0.51994902 0.51994902 0.38457568 1.0 0.51595922 0.51595922 0.40766054 1.0 0.51196941 0.51196941 0.43074541 1.0 0.50797961 0.50797961 0.45383027 1.0 0.50398980 0.50398980 0.47691514 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50641784 0.49358216 0.50000000 1.0 0.51283567 0.48716433 0.50000000 1.0 0.51925351 0.48074649 0.50000000 1.0 0.52567135 0.47432865 0.50000000 1.0 0.53208919 0.46791081 0.50000000 1.0 0.53850702 0.46149298 0.50000000 1.0 0.54492486 0.45507514 0.50000000 1.0 0.55134270 0.44865730 0.50000000 1.0 0.55776053 0.44223947 0.50000000 1.0 0.56417837 0.43582163 0.50000000 1.0 0.57059621 0.42940379 0.50000000 1.0 0.57701405 0.42298595 0.50000000 1.0 0.58343188 0.41656812 0.50000000 1.0 0.58984972 0.41015028 0.50000000 1.0 0.59626756 0.40373244 0.50000000 1.0 0.60268539 0.39731461 0.50000000 1.0 0.60910323 0.39089677 0.50000000 1.0 0.61552107 0.38447893 0.50000000 1.0 0.62193891 0.37806109 0.50000000 1.0 0.62835674 0.37164326 0.50000000 1.0 0.63477458 0.36522542 0.50000000 1.0 0.64119242 0.35880758 0.50000000 1.0 0.64761025 0.35238975 0.50000000 1.0 0.65402809 0.34597191 0.50000000 1.0 0.66044593 0.33955407 0.50000000 1.0 0.66686377 0.33313623 0.50000000 1.0 0.67328160 0.32671840 0.50000000 1.0 0.67969944 0.32030056 0.50000000 1.0 0.68611728 0.31388272 0.50000000 1.0 0.69253512 0.30746488 0.50000000 1.0 0.69895295 0.30104705 0.50000000 1.0 0.70537079 0.29462921 0.50000000 1.0 0.71178863 0.28821137 0.50000000 1.0 0.71820646 0.28179354 0.50000000 1.0 0.72462430 0.27537570 0.50000000 1.0 0.73104214 0.26895786 0.50000000 1.0 0.73745998 0.26254002 0.50000000 1.0 0.26254002 -0.26254002 0.50000000 1.0 0.25613661 -0.25613661 0.50000000 1.0 0.24973319 -0.24973319 0.50000000 1.0 0.24332978 -0.24332978 0.50000000 1.0 0.23692636 -0.23692636 0.50000000 1.0 0.23052295 -0.23052295 0.50000000 1.0 0.22411953 -0.22411953 0.50000000 1.0 0.21771612 -0.21771612 0.50000000 1.0 0.21131270 -0.21131270 0.50000000 1.0 0.20490929 -0.20490929 0.50000000 1.0 0.19850587 -0.19850587 0.50000000 1.0 0.19210246 -0.19210246 0.50000000 1.0 0.18569904 -0.18569904 0.50000000 1.0 0.17929563 -0.17929563 0.50000000 1.0 0.17289221 -0.17289221 0.50000000 1.0 0.16648880 -0.16648880 0.50000000 1.0 0.16008538 -0.16008538 0.50000000 1.0 0.15368197 -0.15368197 0.50000000 1.0 0.14727855 -0.14727855 0.50000000 1.0 0.14087514 -0.14087514 0.50000000 1.0 0.13447172 -0.13447172 0.50000000 1.0 0.12806830 -0.12806830 0.50000000 1.0 0.12166489 -0.12166489 0.50000000 1.0 0.11526147 -0.11526147 0.50000000 1.0 0.10885806 -0.10885806 0.50000000 1.0 0.10245464 -0.10245464 0.50000000 1.0 0.09605123 -0.09605123 0.50000000 1.0 0.08964781 -0.08964781 0.50000000 1.0 0.08324440 -0.08324440 0.50000000 1.0 0.07684098 -0.07684098 0.50000000 1.0 0.07043757 -0.07043757 0.50000000 1.0 0.06403415 -0.06403415 0.50000000 1.0 0.05763074 -0.05763074 0.50000000 1.0 0.05122732 -0.05122732 0.50000000 1.0 0.04482391 -0.04482391 0.50000000 1.0 0.03842049 -0.03842049 0.50000000 1.0 0.03201708 -0.03201708 0.50000000 1.0 0.02561366 -0.02561366 0.50000000 1.0 0.01921025 -0.01921025 0.50000000 1.0 0.01280683 -0.01280683 0.50000000 1.0 0.00640342 -0.00640342 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01931055 0.01931055 0.51405166 1.0 0.03862111 0.03862111 0.52810331 1.0 0.05793166 0.05793166 0.54215497 1.0 0.07724222 0.07724222 0.55620663 1.0 0.09655277 0.09655277 0.57025828 1.0 0.11586332 0.11586332 0.58430994 1.0 0.13517388 0.13517388 0.59836160 1.0 0.15448443 0.15448443 0.61241325 1.0 0.17379499 0.17379499 0.62646491 1.0 0.19310554 0.19310554 0.64051656 1.0 0.21241610 0.21241610 0.65456822 1.0 0.23172665 0.23172665 0.66861988 1.0 0.25103720 0.25103720 0.68267153 1.0 0.27034776 0.27034776 0.69672319 1.0 0.28965831 0.28965831 0.71077485 1.0 0.30896887 0.30896887 0.72482650 1.0 0.32827942 0.32827942 0.73887816 1.0 0.34758997 0.34758997 0.75292982 1.0 0.36690053 0.36690053 0.76698147 1.0 0.38621108 0.38621108 0.78103313 1.0 0.40552164 0.40552164 0.79508479 1.0 0.42483219 0.42483219 0.80913644 1.0 0.44414274 0.44414274 0.82318810 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50635117 0.49364883 0.00000000 1.0 0.51270235 0.48729765 0.00000000 1.0 0.51905352 0.48094648 0.00000000 1.0 0.52540469 0.47459531 0.00000000 1.0 0.53175586 0.46824414 0.00000000 1.0 0.53810704 0.46189296 0.00000000 1.0 0.54445821 0.45554179 0.00000000 1.0 0.55080938 0.44919062 0.00000000 1.0 0.55716055 0.44283945 0.00000000 1.0 0.56351173 0.43648827 0.00000000 1.0 0.56986290 0.43013710 0.00000000 1.0 0.57621407 0.42378593 0.00000000 1.0 0.58256524 0.41743476 0.00000000 1.0 0.58891642 0.41108358 0.00000000 1.0 0.59526759 0.40473241 0.00000000 1.0 0.60161876 0.39838124 0.00000000 1.0 0.60796993 0.39203007 0.00000000 1.0 0.61432111 0.38567889 0.00000000 1.0 0.62067228 0.37932772 0.00000000 1.0 0.62702345 0.37297655 0.00000000 1.0 0.63337463 0.36662537 0.00000000 1.0 0.63972580 0.36027420 0.00000000 1.0 0.64607697 0.35392303 0.00000000 1.0 0.65242814 0.34757186 0.00000000 1.0 0.65877932 0.34122068 0.00000000 1.0 0.66513049 0.33486951 0.00000000 1.0 0.67148166 0.32851834 0.00000000 1.0 0.67783283 0.32216717 0.00000000 1.0 0.68418401 0.31581599 0.00000000 1.0 0.69053518 0.30946482 0.00000000 1.0 0.69688635 0.30311365 0.00000000 1.0 0.70323752 0.29676248 0.00000000 1.0 0.70958870 0.29041130 0.00000000 1.0 0.71593987 0.28406013 0.00000000 1.0 0.28406013 -0.28406013 0.00000000 1.0 0.27760422 -0.27760422 0.00000000 1.0 0.27114831 -0.27114831 0.00000000 1.0 0.26469239 -0.26469239 0.00000000 1.0 0.25823648 -0.25823648 0.00000000 1.0 0.25178057 -0.25178057 0.00000000 1.0 0.24532466 -0.24532466 0.00000000 1.0 0.23886875 -0.23886875 0.00000000 1.0 0.23241283 -0.23241283 0.00000000 1.0 0.22595692 -0.22595692 0.00000000 1.0 0.21950101 -0.21950101 0.00000000 1.0 0.21304510 -0.21304510 0.00000000 1.0 0.20658919 -0.20658919 0.00000000 1.0 0.20013327 -0.20013327 0.00000000 1.0 0.19367736 -0.19367736 0.00000000 1.0 0.18722145 -0.18722145 0.00000000 1.0 0.18076554 -0.18076554 0.00000000 1.0 0.17430963 -0.17430963 0.00000000 1.0 0.16785371 -0.16785371 0.00000000 1.0 0.16139780 -0.16139780 0.00000000 1.0 0.15494189 -0.15494189 0.00000000 1.0 0.14848598 -0.14848598 0.00000000 1.0 0.14203007 -0.14203007 0.00000000 1.0 0.13557415 -0.13557415 0.00000000 1.0 0.12911824 -0.12911824 0.00000000 1.0 0.12266233 -0.12266233 0.00000000 1.0 0.11620642 -0.11620642 0.00000000 1.0 0.10975050 -0.10975050 0.00000000 1.0 0.10329459 -0.10329459 0.00000000 1.0 0.09683868 -0.09683868 0.00000000 1.0 0.09038277 -0.09038277 0.00000000 1.0 0.08392686 -0.08392686 0.00000000 1.0 0.07747094 -0.07747094 0.00000000 1.0 0.07101503 -0.07101503 0.00000000 1.0 0.06455912 -0.06455912 0.00000000 1.0 0.05810321 -0.05810321 0.00000000 1.0 0.05164730 -0.05164730 0.00000000 1.0 0.04519138 -0.04519138 0.00000000 1.0 0.03873547 -0.03873547 0.00000000 1.0 0.03227956 -0.03227956 0.00000000 1.0 0.02582365 -0.02582365 0.00000000 1.0 0.01936774 -0.01936774 0.00000000 1.0 0.01291182 -0.01291182 0.00000000 1.0 0.00645591 -0.00645591 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 0.00000000 -0.00000000 1.0 0.13095238 -0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 -0.00000000 -0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 -0.00000000 -0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 -0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34523810 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 -0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 0.00000000 -0.00000000 1.0 0.40476190 -0.00000000 -0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 -0.00000000 -0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47619048 0.00000000 -0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.48837209 1.0 0.47674419 0.00000000 0.47674419 1.0 0.46511628 0.00000000 0.46511628 1.0 0.45348837 0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 0.00000000 0.43023256 1.0 0.41860465 0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 -0.00000000 0.39534884 1.0 0.38372093 0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 -0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 -0.00000000 0.30232558 1.0 0.29069767 0.00000000 0.29069767 1.0 0.27906977 -0.00000000 0.27906977 1.0 0.26744186 0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 0.00000000 0.16279070 1.0 0.15116279 0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 -0.00000000 0.11627907 1.0 0.10465116 -0.00000000 0.10465116 1.0 0.09302326 -0.00000000 0.09302326 1.0 0.08139535 -0.00000000 0.08139535 1.0 0.06976744 -0.00000000 0.06976744 1.0 0.05813953 -0.00000000 0.05813953 1.0 0.04651163 -0.00000000 0.04651163 1.0 0.03488372 -0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0