! Pwscf input file created with pymatgen.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4467832123897999 celldm(2) = 0.8516696212148620 celldm(3) = 0.9056112296950185 celldm(4) = 0.3062768706391567 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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-08 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-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06060606 1.0 0.00000000 0.00000000 0.07575758 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10606061 1.0 0.00000000 0.00000000 0.12121212 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15151515 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.19696970 1.0 0.00000000 0.00000000 0.21212121 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.24242424 1.0 0.00000000 0.00000000 0.25757576 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.28787879 1.0 0.00000000 0.00000000 0.30303030 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34848485 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.37878788 1.0 0.00000000 0.00000000 0.39393939 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.42424242 1.0 0.00000000 0.00000000 0.43939394 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.46969697 1.0 0.00000000 0.00000000 0.48484848 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01454937 0.50473837 1.0 0.00000000 0.02909874 0.50947674 1.0 0.00000000 0.04364811 0.51421511 1.0 0.00000000 0.05819748 0.51895348 1.0 0.00000000 0.07274685 0.52369185 1.0 0.00000000 0.08729621 0.52843022 1.0 0.00000000 0.10184558 0.53316859 1.0 0.00000000 0.11639495 0.53790696 1.0 0.00000000 0.13094432 0.54264533 1.0 0.00000000 0.14549369 0.54738370 1.0 0.00000000 0.16004306 0.55212207 1.0 0.00000000 0.17459243 0.55686044 1.0 0.00000000 0.18914180 0.56159882 1.0 0.00000000 0.20369117 0.56633719 1.0 0.00000000 0.21824054 0.57107556 1.0 0.00000000 0.23278991 0.57581393 1.0 0.00000000 0.24733928 0.58055230 1.0 0.00000000 0.26188864 0.58529067 1.0 0.00000000 0.27643801 0.59002904 1.0 0.00000000 0.29098738 0.59476741 1.0 0.00000000 0.30553675 0.59950578 1.0 0.00000000 0.32008612 0.60424415 1.0 0.00000000 0.33463549 0.60898252 1.0 0.00000000 0.34918486 0.61372089 1.0 0.00000000 0.36373423 0.61845926 1.0 0.00000000 0.37828360 0.62319763 1.0 0.00000000 0.39283297 0.62793600 1.0 0.00000000 0.39283297 0.62793600 1.0 0.00000000 0.40107658 0.61809477 1.0 0.00000000 0.40932020 0.60825354 1.0 0.00000000 0.41756382 0.59841231 1.0 0.00000000 0.42580744 0.58857108 1.0 0.00000000 0.43405106 0.57872985 1.0 0.00000000 0.44229467 0.56888862 1.0 0.00000000 0.45053829 0.55904738 1.0 0.00000000 0.45878191 0.54920615 1.0 0.00000000 0.46702553 0.53936492 1.0 0.00000000 0.47526915 0.52952369 1.0 0.00000000 0.48351276 0.51968246 1.0 0.00000000 0.49175638 0.50984123 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50824362 0.49015877 1.0 0.50000000 0.51648724 0.48031754 1.0 0.50000000 0.52473085 0.47047631 1.0 0.50000000 0.53297447 0.46063508 1.0 0.50000000 0.54121809 0.45079385 1.0 0.50000000 0.54946171 0.44095262 1.0 0.50000000 0.55770533 0.43111138 1.0 0.50000000 0.56594894 0.42127015 1.0 0.50000000 0.57419256 0.41142892 1.0 0.50000000 0.58243618 0.40158769 1.0 0.50000000 0.59067980 0.39174646 1.0 0.50000000 0.59892342 0.38190523 1.0 0.50000000 0.60716703 0.37206400 1.0 0.50000000 0.60716703 0.37206400 1.0 0.50000000 0.60270174 0.35656133 1.0 0.50000000 0.59823645 0.34105867 1.0 0.50000000 0.59377115 0.32555600 1.0 0.50000000 0.58930586 0.31005333 1.0 0.50000000 0.58484057 0.29455067 1.0 0.50000000 0.58037527 0.27904800 1.0 0.50000000 0.57590998 0.26354533 1.0 0.50000000 0.57144469 0.24804267 1.0 0.50000000 0.56697940 0.23254000 1.0 0.50000000 0.56251410 0.21703733 1.0 0.50000000 0.55804881 0.20153467 1.0 0.50000000 0.55358352 0.18603200 1.0 0.50000000 0.54911822 0.17052933 1.0 0.50000000 0.54465293 0.15502667 1.0 0.50000000 0.54018764 0.13952400 1.0 0.50000000 0.53572234 0.12402133 1.0 0.50000000 0.53125705 0.10851867 1.0 0.50000000 0.52679176 0.09301600 1.0 0.50000000 0.52232647 0.07751333 1.0 0.50000000 0.51786117 0.06201067 1.0 0.50000000 0.51339588 0.04650800 1.0 0.50000000 0.50893059 0.03100533 1.0 0.50000000 0.50446529 0.01550267 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48275862 0.50000000 0.00000000 1.0 0.46551724 0.50000000 0.00000000 1.0 0.44827586 0.50000000 0.00000000 1.0 0.43103448 0.50000000 0.00000000 1.0 0.41379310 0.50000000 0.00000000 1.0 0.39655172 0.50000000 0.00000000 1.0 0.37931034 0.50000000 0.00000000 1.0 0.36206897 0.50000000 0.00000000 1.0 0.34482759 0.50000000 0.00000000 1.0 0.32758621 0.50000000 0.00000000 1.0 0.31034483 0.50000000 0.00000000 1.0 0.29310345 0.50000000 0.00000000 1.0 0.27586207 0.50000000 0.00000000 1.0 0.25862069 0.50000000 0.00000000 1.0 0.24137931 0.50000000 0.00000000 1.0 0.22413793 0.50000000 0.00000000 1.0 0.20689655 0.50000000 0.00000000 1.0 0.18965517 0.50000000 0.00000000 1.0 0.17241379 0.50000000 0.00000000 1.0 0.15517241 0.50000000 0.00000000 1.0 0.13793103 0.50000000 0.00000000 1.0 0.12068966 0.50000000 0.00000000 1.0 0.10344828 0.50000000 0.00000000 1.0 0.08620690 0.50000000 0.00000000 1.0 0.06896552 0.50000000 0.00000000 1.0 0.05172414 0.50000000 0.00000000 1.0 0.03448276 0.50000000 0.00000000 1.0 0.01724138 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50446529 0.01550267 1.0 0.00000000 0.50893059 0.03100533 1.0 0.00000000 0.51339588 0.04650800 1.0 0.00000000 0.51786117 0.06201067 1.0 0.00000000 0.52232647 0.07751333 1.0 0.00000000 0.52679176 0.09301600 1.0 0.00000000 0.53125705 0.10851867 1.0 0.00000000 0.53572234 0.12402133 1.0 0.00000000 0.54018764 0.13952400 1.0 0.00000000 0.54465293 0.15502667 1.0 0.00000000 0.54911822 0.17052933 1.0 0.00000000 0.55358352 0.18603200 1.0 0.00000000 0.55804881 0.20153467 1.0 0.00000000 0.56251410 0.21703733 1.0 0.00000000 0.56697940 0.23254000 1.0 0.00000000 0.57144469 0.24804267 1.0 0.00000000 0.57590998 0.26354533 1.0 0.00000000 0.58037527 0.27904800 1.0 0.00000000 0.58484057 0.29455067 1.0 0.00000000 0.58930586 0.31005333 1.0 0.00000000 0.59377115 0.32555600 1.0 0.00000000 0.59823645 0.34105867 1.0 0.00000000 0.60270174 0.35656133 1.0 0.00000000 0.60716703 0.37206400 1.0 0.50000000 0.39283297 0.62793600 1.0 0.50000000 0.37828360 0.62319763 1.0 0.50000000 0.36373423 0.61845926 1.0 0.50000000 0.34918486 0.61372089 1.0 0.50000000 0.33463549 0.60898252 1.0 0.50000000 0.32008612 0.60424415 1.0 0.50000000 0.30553675 0.59950578 1.0 0.50000000 0.29098738 0.59476741 1.0 0.50000000 0.27643801 0.59002904 1.0 0.50000000 0.26188864 0.58529067 1.0 0.50000000 0.24733928 0.58055230 1.0 0.50000000 0.23278991 0.57581393 1.0 0.50000000 0.21824054 0.57107556 1.0 0.50000000 0.20369117 0.56633719 1.0 0.50000000 0.18914180 0.56159882 1.0 0.50000000 0.17459243 0.55686044 1.0 0.50000000 0.16004306 0.55212207 1.0 0.50000000 0.14549369 0.54738370 1.0 0.50000000 0.13094432 0.54264533 1.0 0.50000000 0.11639495 0.53790696 1.0 0.50000000 0.10184558 0.53316859 1.0 0.50000000 0.08729621 0.52843022 1.0 0.50000000 0.07274685 0.52369185 1.0 0.50000000 0.05819748 0.51895348 1.0 0.50000000 0.04364811 0.51421511 1.0 0.50000000 0.02909874 0.50947674 1.0 0.50000000 0.01454937 0.50473837 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48484848 1.0 0.50000000 0.00000000 0.46969697 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43939394 1.0 0.50000000 0.00000000 0.42424242 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.39393939 1.0 0.50000000 0.00000000 0.37878788 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34848485 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.30303030 1.0 0.50000000 0.00000000 0.28787879 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25757576 1.0 0.50000000 0.00000000 0.24242424 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.21212121 1.0 0.50000000 0.00000000 0.19696970 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15151515 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.12121212 1.0 0.50000000 0.00000000 0.10606061 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.07575758 1.0 0.50000000 0.00000000 0.06060606 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.03030303 1.0 0.50000000 0.00000000 0.01515152 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0