! Pwscf input file created with ciftopw.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8749040974291855 celldm(2) = 1.0000000000000000 celldm(3) = 0.7305184682292063 celldm(4) = 0.3087412031386988 celldm(5) = 0.3087412031386988 celldm(6) = 0.3279324879747241 nat = 12 ntyp = 2 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 O 15.9994 O.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 247 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.00000000 1.0 0.03225806 0.03225806 -0.00000000 1.0 0.04838710 0.04838710 -0.00000000 1.0 0.06451613 0.06451613 -0.00000000 1.0 0.08064516 0.08064516 -0.00000000 1.0 0.09677419 0.09677419 -0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.12903226 0.12903226 -0.00000000 1.0 0.14516129 0.14516129 0.00000000 1.0 0.16129032 0.16129032 -0.00000000 1.0 0.17741935 0.17741935 0.00000000 1.0 0.19354839 0.19354839 -0.00000000 1.0 0.20967742 0.20967742 -0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.24193548 0.24193548 -0.00000000 1.0 0.25806452 0.25806452 -0.00000000 1.0 0.27419355 0.27419355 -0.00000000 1.0 0.29032258 0.29032258 0.00000000 1.0 0.30645161 0.30645161 -0.00000000 1.0 0.32258065 0.32258065 -0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.35483871 0.35483871 0.00000000 1.0 0.37096774 0.37096774 0.00000000 1.0 0.38709677 0.38709677 -0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.41935484 0.41935484 -0.00000000 1.0 0.43548387 0.43548387 -0.00000000 1.0 0.45161290 0.45161290 0.00000000 1.0 0.46774194 0.46774194 0.00000000 1.0 0.48387097 0.48387097 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50651700 0.50651700 0.01541999 1.0 0.51303399 0.51303399 0.03083998 1.0 0.51955099 0.51955099 0.04625997 1.0 0.52606799 0.52606799 0.06167996 1.0 0.53258498 0.53258498 0.07709995 1.0 0.53910198 0.53910198 0.09251994 1.0 0.54561897 0.54561897 0.10793993 1.0 0.55213597 0.55213597 0.12335992 1.0 0.55865297 0.55865297 0.13877991 1.0 0.56516996 0.56516996 0.15419990 1.0 0.57168696 0.57168696 0.16961989 1.0 0.57820396 0.57820396 0.18503988 1.0 0.58472095 0.58472095 0.20045987 1.0 0.59123795 0.59123795 0.21587986 1.0 0.59775495 0.59775495 0.23129985 1.0 0.60427194 0.60427194 0.24671984 1.0 0.61078894 0.61078894 0.26213983 1.0 0.61730593 0.61730593 0.27755982 1.0 0.62382293 0.62382293 0.29297981 1.0 0.63033993 0.63033993 0.30839980 1.0 0.63685692 0.63685692 0.32381979 1.0 0.64337392 0.64337392 0.33923978 1.0 0.64989092 0.64989092 0.35465977 1.0 0.65640791 0.65640791 0.37007976 1.0 0.66292491 0.66292491 0.38549975 1.0 0.66292491 0.66292491 0.38549975 1.0 0.65206325 0.65206325 0.39313310 1.0 0.64120159 0.64120159 0.40076645 1.0 0.63033993 0.63033993 0.40839980 1.0 0.61947827 0.61947827 0.41603315 1.0 0.60861661 0.60861661 0.42366650 1.0 0.59775495 0.59775495 0.43129985 1.0 0.58689329 0.58689329 0.43893320 1.0 0.57603162 0.57603162 0.44656655 1.0 0.56516996 0.56516996 0.45419990 1.0 0.55430830 0.55430830 0.46183325 1.0 0.54344664 0.54344664 0.46946660 1.0 0.53258498 0.53258498 0.47709995 1.0 0.52172332 0.52172332 0.48473330 1.0 0.51086166 0.51086166 0.49236665 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51195476 0.48804524 0.50000000 1.0 0.52390952 0.47609048 0.50000000 1.0 0.53586428 0.46413572 0.50000000 1.0 0.54781904 0.45218096 0.50000000 1.0 0.55977381 0.44022619 0.50000000 1.0 0.57172857 0.42827143 0.50000000 1.0 0.58368333 0.41631667 0.50000000 1.0 0.59563809 0.40436191 0.50000000 1.0 0.60759285 0.39240715 0.50000000 1.0 0.61954761 0.38045239 0.50000000 1.0 0.63150237 0.36849763 0.50000000 1.0 0.64345713 0.35654287 0.50000000 1.0 0.65541190 0.34458810 0.50000000 1.0 0.66736666 0.33263334 0.50000000 1.0 0.67932142 0.32067858 0.50000000 1.0 0.69127618 0.30872382 0.50000000 1.0 0.70323094 0.29676906 0.50000000 1.0 0.71518570 0.28481430 0.50000000 1.0 0.72714046 0.27285954 0.50000000 1.0 0.27285954 -0.27285954 0.50000000 1.0 0.26045683 -0.26045683 0.50000000 1.0 0.24805412 -0.24805412 0.50000000 1.0 0.23565142 -0.23565142 0.50000000 1.0 0.22324871 -0.22324871 0.50000000 1.0 0.21084601 -0.21084601 0.50000000 1.0 0.19844330 -0.19844330 0.50000000 1.0 0.18604059 -0.18604059 0.50000000 1.0 0.17363789 -0.17363789 0.50000000 1.0 0.16123518 -0.16123518 0.50000000 1.0 0.14883247 -0.14883247 0.50000000 1.0 0.13642977 -0.13642977 0.50000000 1.0 0.12402706 -0.12402706 0.50000000 1.0 0.11162436 -0.11162436 0.50000000 1.0 0.09922165 -0.09922165 0.50000000 1.0 0.08681894 -0.08681894 0.50000000 1.0 0.07441624 -0.07441624 0.50000000 1.0 0.06201353 -0.06201353 0.50000000 1.0 0.04961082 -0.04961082 0.50000000 1.0 0.03720812 -0.03720812 0.50000000 1.0 0.02480541 -0.02480541 0.50000000 1.0 0.01240271 -0.01240271 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01685375 0.01685375 0.50572501 1.0 0.03370751 0.03370751 0.51145003 1.0 0.05056126 0.05056126 0.51717504 1.0 0.06741502 0.06741502 0.52290005 1.0 0.08426877 0.08426877 0.52862506 1.0 0.10112253 0.10112253 0.53435008 1.0 0.11797628 0.11797628 0.54007509 1.0 0.13483004 0.13483004 0.54580010 1.0 0.15168379 0.15168379 0.55152511 1.0 0.16853755 0.16853755 0.55725013 1.0 0.18539130 0.18539130 0.56297514 1.0 0.20224505 0.20224505 0.56870015 1.0 0.21909881 0.21909881 0.57442517 1.0 0.23595256 0.23595256 0.58015018 1.0 0.25280632 0.25280632 0.58587519 1.0 0.26966007 0.26966007 0.59160020 1.0 0.28651383 0.28651383 0.59732522 1.0 0.30336758 0.30336758 0.60305023 1.0 0.32022134 0.32022134 0.60877524 1.0 0.33707509 0.33707509 0.61450025 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51136285 0.48863715 0.00000000 1.0 0.52272569 0.47727431 0.00000000 1.0 0.53408854 0.46591146 0.00000000 1.0 0.54545138 0.45454862 0.00000000 1.0 0.55681423 0.44318577 0.00000000 1.0 0.56817707 0.43182293 0.00000000 1.0 0.57953992 0.42046008 0.00000000 1.0 0.59090276 0.40909724 0.00000000 1.0 0.60226561 0.39773439 0.00000000 1.0 0.39773439 -0.39773439 0.00000000 1.0 0.38530519 -0.38530519 0.00000000 1.0 0.37287599 -0.37287599 0.00000000 1.0 0.36044679 -0.36044679 0.00000000 1.0 0.34801759 -0.34801759 0.00000000 1.0 0.33558839 -0.33558839 0.00000000 1.0 0.32315919 -0.32315919 0.00000000 1.0 0.31072999 -0.31072999 0.00000000 1.0 0.29830079 -0.29830079 0.00000000 1.0 0.28587159 -0.28587159 0.00000000 1.0 0.27344239 -0.27344239 0.00000000 1.0 0.26101319 -0.26101319 0.00000000 1.0 0.24858399 -0.24858399 0.00000000 1.0 0.23615479 -0.23615479 0.00000000 1.0 0.22372559 -0.22372559 0.00000000 1.0 0.21129639 -0.21129639 0.00000000 1.0 0.19886720 -0.19886720 0.00000000 1.0 0.18643800 -0.18643800 0.00000000 1.0 0.17400880 -0.17400880 0.00000000 1.0 0.16157960 -0.16157960 0.00000000 1.0 0.14915040 -0.14915040 0.00000000 1.0 0.13672120 -0.13672120 0.00000000 1.0 0.12429200 -0.12429200 0.00000000 1.0 0.11186280 -0.11186280 0.00000000 1.0 0.09943360 -0.09943360 0.00000000 1.0 0.08700440 -0.08700440 0.00000000 1.0 0.07457520 -0.07457520 0.00000000 1.0 0.06214600 -0.06214600 0.00000000 1.0 0.04971680 -0.04971680 0.00000000 1.0 0.03728760 -0.03728760 0.00000000 1.0 0.02485840 -0.02485840 0.00000000 1.0 0.01242920 -0.01242920 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.00000000 -0.00000000 1.0 0.03846154 0.00000000 -0.00000000 1.0 0.05769231 0.00000000 0.00000000 1.0 0.07692308 0.00000000 -0.00000000 1.0 0.09615385 -0.00000000 0.00000000 1.0 0.11538462 0.00000000 0.00000000 1.0 0.13461538 -0.00000000 -0.00000000 1.0 0.15384615 0.00000000 -0.00000000 1.0 0.17307692 -0.00000000 -0.00000000 1.0 0.19230769 -0.00000000 0.00000000 1.0 0.21153846 0.00000000 0.00000000 1.0 0.23076923 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26923077 -0.00000000 -0.00000000 1.0 0.28846154 -0.00000000 -0.00000000 1.0 0.30769231 0.00000000 -0.00000000 1.0 0.32692308 0.00000000 0.00000000 1.0 0.34615385 -0.00000000 -0.00000000 1.0 0.36538462 0.00000000 0.00000000 1.0 0.38461538 -0.00000000 0.00000000 1.0 0.40384615 0.00000000 0.00000000 1.0 0.42307692 0.00000000 0.00000000 1.0 0.44230769 0.00000000 -0.00000000 1.0 0.46153846 0.00000000 0.00000000 1.0 0.48076923 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48684211 0.00000000 0.48684211 1.0 0.47368421 -0.00000000 0.47368421 1.0 0.46052632 0.00000000 0.46052632 1.0 0.44736842 0.00000000 0.44736842 1.0 0.43421053 -0.00000000 0.43421053 1.0 0.42105263 -0.00000000 0.42105263 1.0 0.40789474 0.00000000 0.40789474 1.0 0.39473684 0.00000000 0.39473684 1.0 0.38157895 0.00000000 0.38157895 1.0 0.36842105 0.00000000 0.36842105 1.0 0.35526316 0.00000000 0.35526316 1.0 0.34210526 0.00000000 0.34210526 1.0 0.32894737 -0.00000000 0.32894737 1.0 0.31578947 0.00000000 0.31578947 1.0 0.30263158 -0.00000000 0.30263158 1.0 0.28947368 -0.00000000 0.28947368 1.0 0.27631579 -0.00000000 0.27631579 1.0 0.26315789 0.00000000 0.26315789 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23684211 0.00000000 0.23684211 1.0 0.22368421 0.00000000 0.22368421 1.0 0.21052632 0.00000000 0.21052632 1.0 0.19736842 0.00000000 0.19736842 1.0 0.18421053 -0.00000000 0.18421053 1.0 0.17105263 -0.00000000 0.17105263 1.0 0.15789474 0.00000000 0.15789474 1.0 0.14473684 -0.00000000 0.14473684 1.0 0.13157895 0.00000000 0.13157895 1.0 0.11842105 -0.00000000 0.11842105 1.0 0.10526316 -0.00000000 0.10526316 1.0 0.09210526 -0.00000000 0.09210526 1.0 0.07894737 -0.00000000 0.07894737 1.0 0.06578947 -0.00000000 0.06578947 1.0 0.05263158 -0.00000000 0.05263158 1.0 0.03947368 -0.00000000 0.03947368 1.0 0.02631579 -0.00000000 0.02631579 1.0 0.01315789 -0.00000000 0.01315789 1.0 0.00000000 0.00000000 0.00000000 1.0