============================ I qbox 1.56.2 I I I I I I I I I I I I I I I I I I I I I I I I http://eslab.ucdavis.edu I ============================ 1.56.2 pavane exported fgygi Linux pavane.ucdavis.edu 2013-08-27T17:21:51Z pavane.ucdavis.edu pavane.ucdavis.edu [qbox] # Ge LDA band structure [qbox] [qbox] set cell 5.34 5.34 0 0 5.34 5.34 5.34 0 5.34 [qbox] species germanium Ge_BHS_LDA.xml SpeciesCmd: defining species germanium as Ge_BHS_LDA.xml Warning at file , line 0, char 0 Message: An exception occurred! Type:RuntimeException, Message:Warning: The primary document entity could not be opened. Id=/home/fgygi/sim/ge/ge2/bhs/species.xsd species germanium: Generated by bhs on 2012-10-19T14:47:15Z Parameters from Bachelet, Hamann, Schlueter PRB26, 4199 (1982) Ge Za=32 Zv=4 alpha_loc[]=2.28 0.91 c_loc[]=3.111 -2.111 lmax=2 l=0 alpha[]= 2.22 2.45 2.87 c[]= -4.2628 0.8653 0.0826 0.1446 0.0039 -0.0226 l=1 alpha[]= 1.79 2.29 2.72 c[]= -3.2382 0.5131 -0.1044 0.0547 0.0545 0.0175 l=2 alpha[]= 1.42 1.53 2.07 c[]= -3.2171 0.0215 0.0052 -0.0495 -0.0816 -0.0175 Ge 32 72.61000000 4 2 0 15 3.50000000 0.01000000 Semi-local potential with 15 quadrature points in [0.0, 3.500000] local (within 1.e-6) beyond r = 4.010000 local (within 1.e-5) beyond r = 3.770000 local (within 1.e-4) beyond r = 3.500000 local (within 1.e-3) beyond r = 3.180000 rcps_ = 1.500000 [qbox] atom Ge1 germanium 1.3350 1.3350 1.3350 [qbox] atom Ge2 germanium -1.3350 -1.3350 -1.3350 [qbox] set ecut 30 [qbox] kp12fcc.i [qbox][kp12fcc.i] # Special point in the FCC Brillouin Zone [qbox][kp12fcc.i] # A. Baldereschi, Phys. Rev. B7, 5212 (1973) [qbox][kp12fcc.i] # 12-point set [qbox][kp12fcc.i] kpoint delete 0 0 0 [qbox][kp12fcc.i] [qbox][kp12fcc.i] kpoint add 0.45880 0.14765 0.31115 0.0833333333333333 [qbox][kp12fcc.i] kpoint add -0.16350 0.14765 -0.31115 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.45880 0.31115 0.14765 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.16350 0.31115 -0.14765 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.31115 0.45880 0.14765 0.0833333333333333 [qbox][kp12fcc.i] kpoint add -0.31115 -0.16350 0.14765 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.14765 0.45880 0.31115 0.0833333333333333 [qbox][kp12fcc.i] kpoint add -0.14765 0.16350 0.31115 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.14765 0.31115 0.45880 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.14765 -0.31115 -0.16350 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.31115 0.14765 0.45880 0.0833333333333333 [qbox][kp12fcc.i] kpoint add 0.31115 -0.14765 0.16350 0.0833333333333333 [qbox][kp12fcc.i] End of command stream [qbox] kp_gamma_x_l.i [qbox][kp_gamma_x_l.i] # Gamma, X and L points in the FCC BZ [qbox][kp_gamma_x_l.i] [qbox][kp_gamma_x_l.i] # Gamma point [qbox][kp_gamma_x_l.i] kpoint add 0.00 0.00 0.00 0.00 [qbox][kp_gamma_x_l.i] # X-point [qbox][kp_gamma_x_l.i] kpoint add 0.50 0.00 0.50 0.00 [qbox][kp_gamma_x_l.i] # L-point [qbox][kp_gamma_x_l.i] kpoint add 0.50 0.50 0.50 0.00 [qbox][kp_gamma_x_l.i] End of command stream [qbox] set nempty 16 [qbox] [qbox] set wf_dyn JD [qbox] set ecutprec 5 [qbox] [qbox] randomize_wf 0.1 [qbox] run 0 15 4 EnergyFunctional: np0v,np1v,np2v: 30 30 30 EnergyFunctional: vft->np012(): 27000 reciprocal lattice vectors 0.588313 0.588313 -0.588313 -0.588313 0.588313 0.588313 0.588313 -0.588313 0.588313 kpoint: 0.458800 0.147650 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.458800 0.311150 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.311150 0.458800 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 0.458800 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.147650 0.163500 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 0.311150 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.311150 0.147650 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.000000 0.000000 0.000000 weight: 0.000000 sdcontext: 2x1 basis size: 435 c dimensions: 444x20 (222x20 blocks) kpoint: 0.500000 0.000000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 846 c dimensions: 846x20 (423x20 blocks) kpoint: 0.500000 0.500000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 832 c dimensions: 832x20 (416x20 blocks) BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 1647.93897367 40.84081686 217.59602970 -4.17819785 BOSampleStepper::step: delta_e_int: 45.01901470 BOSampleStepper::step: delta_ehart: 0.00000000 142.93080954 -5.18454741 BOSampleStepper::step: delta_e_int: 1.00634957 BOSampleStepper::step: delta_ehart: 0.00000000 126.38830716 -5.24006888 BOSampleStepper::step: delta_e_int: 0.05552147 BOSampleStepper::step: delta_ehart: 0.00000000 -13.95108 -8.52611 -5.38635 -1.76453 -0.17728 1.91758 4.23258 5.26103 9.13388 11.45360 12.67617 13.55537 14.72533 16.18508 18.61365 19.51718 20.59204 24.00761 25.27480 31.41223 -13.38023 -10.01411 -5.91159 0.03764 0.66445 2.93288 4.46161 5.65674 8.94292 10.16567 11.45588 14.24071 15.51563 16.82481 18.37758 19.85697 24.21520 24.87279 27.26570 33.61618 -13.94533 -8.57576 -5.34974 -1.76018 -0.16238 1.91240 4.20975 5.15071 9.17378 11.42267 12.65646 13.37714 14.74334 16.07490 18.32696 19.63542 20.78405 23.65719 25.58888 28.79566 -13.36672 -10.04152 -5.91809 0.03098 0.73071 2.87660 4.29678 5.68033 8.80210 9.12880 10.34483 13.61652 14.65374 15.85421 19.35731 19.67217 22.00809 23.74139 25.46987 32.19089 -13.94832 -8.49015 -5.38394 -1.74545 -0.13298 1.88617 4.27438 5.31535 9.52976 11.38301 12.81055 14.11111 15.74937 18.51959 19.07264 23.27822 24.44672 25.61381 28.50492 32.42981 -13.35402 -10.07926 -5.89209 0.05362 0.70362 2.87866 4.36694 5.73346 8.78405 9.14582 10.30885 13.29474 14.40400 15.29927 16.47751 20.00556 23.49635 25.13420 30.83539 34.11320 -13.95413 -8.49774 -5.38935 -1.75180 -0.17211 1.84488 4.23368 5.34334 9.40756 11.16709 12.65629 13.31396 15.60824 17.07028 18.26887 19.56445 20.22733 24.08119 25.60679 32.30935 -13.35762 -10.08211 -5.86915 0.03120 0.72352 2.88869 4.45701 5.61375 8.80101 10.13139 12.14202 14.21941 15.26189 15.62277 18.13299 18.83981 20.04157 22.33900 24.25526 25.63762 -13.94119 -8.57049 -5.33625 -1.76240 -0.12585 1.93210 4.20709 5.21548 9.18861 11.41226 12.66274 13.75439 14.88063 16.15463 19.00215 20.60153 23.01274 23.87682 26.26567 33.46151 -13.36748 -10.02767 -5.88802 0.01196 0.74832 2.89515 4.32334 5.59212 8.84096 10.15269 11.85793 14.21191 14.85726 15.38500 17.51835 18.76787 20.32416 24.93736 31.48018 34.45894 -13.95042 -8.52483 -5.38601 -1.75342 -0.19837 1.94208 4.24409 5.25800 9.17069 11.44017 12.65873 13.26434 14.78616 16.14344 18.50348 19.71154 24.15124 27.58993 31.00173 33.71214 -13.37748 -10.00792 -5.93525 -0.00079 0.66370 2.90274 4.44886 5.65746 8.82497 10.11218 11.14827 13.96752 14.52258 15.37654 17.54747 20.20928 22.85616 24.62005 25.73711 28.28693 -15.12624 -4.04180 -3.96944 -2.63295 2.65296 3.48692 4.27408 5.98289 8.28916 10.48098 12.09591 12.20585 13.83309 23.37646 24.03674 26.17668 27.07046 28.18702 33.19350 34.88757 -12.70233 -10.72526 -5.79203 -1.15628 -0.86961 1.99286 7.58772 8.09242 10.92772 12.40923 12.70412 15.42498 16.56856 17.84837 18.99207 20.04741 20.75034 24.33079 28.27803 29.45387 -14.47920 -4.52792 -4.45521 -4.22056 -3.26256 1.60735 1.66268 6.99849 11.14886 11.22410 12.47741 13.94234 13.96372 14.78182 19.95985 22.39943 22.49467 25.29092 25.94694 27.53425 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 118.73591346 -6.68612454 110.66940452 -7.03043803 BOSampleStepper::step: delta_e_int: 0.34431348 BOSampleStepper::step: delta_ehart: 1.74411207 -12.03141 -6.84296 -3.72928 -2.79675 1.69477 2.78603 4.27594 6.10748 9.02552 10.78546 12.15814 13.26708 13.89699 15.84244 16.90375 18.32293 19.06825 21.58576 23.56196 25.00444 -11.69765 -7.93751 -4.24478 -1.14309 1.81833 2.90249 5.00418 5.87706 8.88285 10.00317 11.10311 13.50376 13.94486 16.07749 16.94587 19.01792 19.42951 22.80353 24.40291 25.13143 -12.02932 -6.85843 -3.70297 -2.80678 1.70845 2.78170 4.26731 6.09190 9.04062 10.81766 12.15765 13.27235 13.93061 15.90541 17.33681 19.04943 20.54651 21.88465 24.03120 25.24347 -11.69473 -7.94807 -4.23828 -1.13855 1.84046 2.88159 5.00103 5.85470 8.88379 9.89014 11.09957 13.39965 13.86793 16.01107 16.71986 19.06158 20.04805 22.21076 23.77392 24.97370 -12.03264 -6.84032 -3.71808 -2.80562 1.70650 2.77689 4.25806 6.10782 9.05823 10.79626 12.16755 13.38836 14.10737 15.96697 16.93450 18.80886 19.83780 22.97664 24.72026 27.37278 -11.69067 -7.95938 -4.23485 -1.13652 1.84242 2.87702 5.02431 5.87103 8.85902 9.88737 11.06705 13.38259 13.86144 15.72979 16.54674 19.16700 19.37682 23.10438 24.38816 25.29759 -12.03351 -6.83628 -3.72123 -2.80693 1.70514 2.76873 4.25984 6.12009 9.03716 10.84482 12.14739 13.37287 14.12388 15.73539 16.61383 18.20227 19.10972 22.88349 24.48983 28.29107 -11.69178 -7.95653 -4.23373 -1.14021 1.83889 2.88314 5.02151 5.87243 8.85607 10.17655 11.07673 13.63555 13.93601 15.75189 16.31254 18.37827 19.10368 22.12125 23.18734 24.77249 -12.02886 -6.86175 -3.69764 -2.80788 1.70667 2.78361 4.27022 6.08915 9.04450 10.79142 12.16573 13.27934 13.91206 15.89467 17.57714 18.99752 19.97488 21.91732 24.53313 25.12135 -11.69724 -7.93856 -4.24332 -1.14263 1.84262 2.88145 5.00218 5.85725 8.87606 10.11358 11.10729 13.50995 13.92083 15.73759 16.35313 18.38702 19.18714 23.54538 24.41346 26.74125 -12.03020 -6.85027 -3.72102 -2.79633 1.69022 2.79763 4.27375 6.10574 9.03659 10.79001 12.15931 13.25541 13.92723 15.92278 17.19484 19.03327 20.22404 23.21297 25.71965 26.86200 -11.69915 -7.93164 -4.25176 -1.14171 1.82171 2.89300 5.00341 5.87851 8.86485 9.98708 11.10572 13.44174 13.88902 15.74817 16.62513 18.85906 19.21962 22.23316 23.66392 24.83012 -13.52438 -1.85039 -1.81715 -1.39916 2.09776 2.17855 2.32270 2.65519 7.05398 9.78011 10.90289 11.49017 11.53403 13.30047 20.65967 25.16999 25.32192 27.00555 27.15412 29.84726 -10.54005 -9.20640 -4.16418 -2.25606 0.11872 1.32632 8.59011 8.81270 10.78272 11.58435 12.51079 13.72486 14.12253 15.04803 19.22362 19.48433 19.75993 20.62199 20.95932 26.01927 -12.32564 -5.77795 -2.71611 -2.68194 -1.24461 2.97411 2.99902 7.29124 11.17061 11.19044 11.58679 12.34318 13.03880 13.05817 18.77894 21.48446 22.23335 22.27258 25.94530 26.16527 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.92731795 112.51611564 -7.81378115 109.52986202 -7.96167403 BOSampleStepper::step: delta_e_int: 0.14789287 BOSampleStepper::step: delta_ehart: 0.72591904 108.61723746 -7.96947214 BOSampleStepper::step: delta_e_int: 0.00779812 BOSampleStepper::step: delta_ehart: 0.72591904 -10.68737 -6.32702 -3.15392 -1.89269 2.65647 3.36190 4.83317 6.84583 9.17944 10.56593 11.93700 13.49298 13.69278 16.02652 16.63463 18.60670 18.97327 22.39145 22.78463 24.58761 -10.75246 -6.05310 -3.21180 -2.08263 2.75561 3.25420 4.62046 6.92256 9.22094 10.65371 12.11702 13.55484 13.69814 16.02083 16.66330 18.73725 18.98760 22.03778 23.12951 24.51656 -10.68733 -6.32749 -3.15368 -1.89234 2.65657 3.36061 4.83356 6.84600 9.17998 10.56520 11.93860 13.49760 13.69198 16.02891 16.71343 18.89635 19.07573 22.50181 23.19452 24.53536 -10.75243 -6.05348 -3.21158 -2.08214 2.75602 3.25293 4.62055 6.92256 9.22150 10.64949 12.11670 13.53693 13.69628 16.00714 16.64003 18.75482 18.99140 22.46148 22.61999 24.47611 -10.68719 -6.32843 -3.15241 -1.89250 2.65575 3.36174 4.83382 6.84474 9.17993 10.56519 11.94014 13.51480 13.69459 16.05499 16.66952 18.80205 18.97538 22.56509 23.99438 24.88521 -10.75254 -6.05249 -3.21248 -2.08278 2.75721 3.25270 4.62069 6.92292 9.22053 10.65139 12.11644 13.53882 13.69675 16.00011 16.63358 18.63156 18.99956 22.05669 23.21566 24.58169 -10.68720 -6.32814 -3.15255 -1.89257 2.65487 3.36250 4.83367 6.84569 9.18020 10.57261 11.93762 13.51988 13.69456 16.03326 16.60565 18.57936 18.97165 22.50066 23.95365 25.02816 -10.75259 -6.05230 -3.21272 -2.08257 2.75648 3.25312 4.62036 6.92324 9.21995 10.65695 12.11651 13.56246 13.69999 16.00429 16.61979 18.58273 18.99032 22.40902 22.55724 24.48486 -10.68772 -6.32600 -3.15339 -1.89385 2.65603 3.36140 4.83214 6.84577 9.18053 10.56481 11.94028 13.49471 13.69260 16.03562 16.72026 18.74597 18.97617 22.51948 23.20595 24.54611 -10.75211 -6.05473 -3.21222 -2.08046 2.75528 3.25373 4.62202 6.92257 9.22061 10.65941 12.11569 13.56919 13.69460 16.00856 16.61970 18.59506 18.99770 22.19228 23.00060 24.63126 -10.68775 -6.32590 -3.15352 -1.89417 2.65647 3.36163 4.83195 6.84578 9.18006 10.56532 11.93989 13.49397 13.69261 16.03081 16.68742 18.86554 19.05376 22.70639 23.97238 24.94913 -10.75212 -6.05450 -3.21227 -2.08095 2.75565 3.25450 4.62160 6.92193 9.22014 10.65619 12.11644 13.55726 13.69707 16.01333 16.67009 18.63025 18.98971 21.94063 22.90918 24.52873 -12.52490 -0.17840 0.10447 0.33469 0.33801 2.77595 2.77988 3.00105 6.59688 9.79458 9.91927 11.12599 11.12757 11.36106 14.28184 26.04811 26.09596 26.29664 27.27573 27.47768 -8.87593 -8.51288 -2.87042 -2.74006 0.85054 1.13704 9.67731 9.68619 11.65885 11.70637 12.97399 13.08914 14.14990 14.34518 19.49520 19.57124 19.70638 19.89670 20.15913 21.23210 -10.28734 -7.78714 -1.12604 -1.12369 0.58209 4.13942 4.14197 7.52963 10.47457 10.93464 11.47629 11.47822 12.58476 12.58636 19.12212 20.79610 22.34443 22.38395 25.73739 26.01961 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.88203080 0.43424069 108.90449407 -7.98686663 108.59284622 -7.99979633 BOSampleStepper::step: delta_e_int: 0.01292970 BOSampleStepper::step: delta_ehart: 0.02116908 108.42593088 -7.99940573 BOSampleStepper::step: delta_e_int: 0.00039060 BOSampleStepper::step: delta_ehart: 0.02116908 -10.61185 -6.10148 -3.11173 -1.91581 2.78566 3.36623 4.78282 6.96716 9.24391 10.66987 12.08248 13.56045 13.71110 16.05652 16.66874 18.61632 18.99777 22.13977 22.61236 24.52102 -10.61873 -6.07354 -3.11378 -1.93805 2.79438 3.35736 4.75800 6.97543 9.24875 10.67879 12.10025 13.56416 13.71315 16.05808 16.67742 18.65088 18.99988 22.09667 22.90802 24.47089 -10.61185 -6.10150 -3.11169 -1.91569 2.78552 3.36587 4.78305 6.96733 9.24398 10.66972 12.08264 13.56060 13.71109 16.05662 16.68259 18.68163 18.99771 22.51388 22.62671 24.49942 -10.61873 -6.07356 -3.11374 -1.93793 2.79424 3.35706 4.75812 6.97561 9.24884 10.67841 12.10028 13.56230 13.71297 16.05500 16.67100 18.64846 19.00061 22.22382 22.53616 24.46553 -10.61192 -6.10132 -3.11125 -1.91620 2.78516 3.36619 4.78279 6.96713 9.24380 10.66982 12.08332 13.56287 13.71151 16.06074 16.67313 18.67795 18.99980 22.52836 23.45455 24.60843 -10.61867 -6.07373 -3.11410 -1.93762 2.79465 3.35703 4.75827 6.97578 9.24868 10.67844 12.09991 13.56213 13.71316 16.05418 16.66993 18.62595 19.00368 22.08567 22.99134 24.54676 -10.61192 -6.10132 -3.11125 -1.91621 2.78515 3.36635 4.78264 6.96714 9.24388 10.67044 12.08308 13.56449 13.71142 16.05763 16.66515 18.61393 18.99821 22.46620 23.54953 24.48488 -10.61867 -6.07373 -3.11411 -1.93762 2.79464 3.35700 4.75836 6.97577 9.24859 10.67869 12.09988 13.56400 13.71318 16.05486 16.66772 18.61403 19.00028 22.18050 22.54344 24.46946 -10.61191 -6.10132 -3.11153 -1.91600 2.78535 3.36605 4.78279 6.96729 9.24404 10.66995 12.08288 13.56076 13.71081 16.05694 16.68136 18.64692 18.99708 22.54225 22.65866 24.50570 -10.61868 -6.07374 -3.11392 -1.93762 2.79439 3.35694 4.75835 6.97576 9.24864 10.67939 12.10012 13.56771 13.71251 16.05594 16.66817 18.61991 19.00217 22.14382 22.81809 24.57843 -10.61190 -6.10130 -3.11157 -1.91610 2.78551 3.36628 4.78270 6.96711 9.24391 10.67004 12.08291 13.56090 13.71097 16.05775 16.68816 18.71488 19.00256 22.56979 23.32084 24.71404 -10.61867 -6.07372 -3.11396 -1.93773 2.79453 3.35726 4.75816 6.97557 9.24855 10.67880 12.10020 13.56430 13.71265 16.05636 16.67884 18.62970 19.00011 22.03049 22.78882 24.50364 -12.43018 0.22377 0.23951 0.27391 0.27443 2.89690 2.89801 2.91947 6.64353 9.81776 9.82355 11.20905 11.20936 11.24163 14.04870 25.97752 26.10084 26.22382 27.12097 27.50430 -8.60672 -8.57215 -2.74578 -2.73260 1.02249 1.05452 9.76045 9.76541 11.75852 11.76357 13.05601 13.07732 14.20088 14.22930 19.52829 19.63358 19.66319 19.69531 20.04554 20.19942 -10.35526 -7.32819 -1.09710 -1.09623 0.46562 4.09203 4.09217 7.45866 10.70591 11.21778 11.58313 11.58426 12.74290 12.74347 19.07849 20.91186 22.38067 22.40868 23.70367 25.91422 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.30704141 0.00396621 -0.01247034 108.78058533 -8.01662904 108.68806568 -8.02265490 BOSampleStepper::step: delta_e_int: 0.00602585 BOSampleStepper::step: delta_ehart: 0.01123158 108.62039788 -8.02284934 BOSampleStepper::step: delta_e_int: 0.00019444 BOSampleStepper::step: delta_ehart: 0.01123158 -10.55914 -6.02292 -3.07034 -1.88039 2.83157 3.40748 4.80364 7.02225 9.28429 10.72374 12.13645 13.59107 13.74095 16.08235 16.71110 18.64526 19.02419 22.09505 22.60899 24.50196 -10.55779 -6.02864 -3.06880 -1.87698 2.82879 3.41090 4.80832 7.02006 9.28403 10.72212 12.13193 13.58975 13.74064 16.08480 16.71298 18.65731 19.02321 22.10295 22.78855 24.46021 -10.55914 -6.02292 -3.07034 -1.88039 2.83158 3.40744 4.80369 7.02226 9.28428 10.72372 12.13646 13.59107 13.74094 16.08233 16.71327 18.66098 19.02404 22.32425 22.58276 24.48971 -10.55779 -6.02864 -3.06880 -1.87697 2.82880 3.41087 4.80835 7.02007 9.28403 10.72208 12.13192 13.58945 13.74062 16.08400 16.71130 18.65444 19.02343 22.14181 22.57874 24.46128 -10.55917 -6.02280 -3.07029 -1.88053 2.83154 3.40744 4.80360 7.02224 9.28423 10.72376 12.13668 13.59155 13.74103 16.08306 16.71173 18.66785 19.02489 22.49830 23.12880 24.55295 -10.55776 -6.02876 -3.06884 -1.87684 2.82885 3.41089 4.80837 7.02012 9.28411 10.72201 12.13175 13.58922 13.74063 16.08399 16.71108 18.64841 19.02452 22.09710 22.85443 24.52831 -10.55917 -6.02280 -3.07029 -1.88053 2.83154 3.40746 4.80358 7.02223 9.28424 10.72383 12.13665 13.59185 13.74102 16.08250 16.71037 18.64491 19.02449 22.43149 23.28165 24.39265 -10.55776 -6.02876 -3.06884 -1.87685 2.82885 3.41089 4.80838 7.02012 9.28410 10.72203 12.13174 13.58952 13.74064 16.08416 16.71055 18.64451 19.02335 22.12149 22.58283 24.46673 -10.55915 -6.02289 -3.07033 -1.88042 2.83157 3.40745 4.80366 7.02224 9.28426 10.72376 12.13652 13.59117 13.74091 16.08227 16.71371 18.65387 19.02402 22.38047 22.58579 24.49545 -10.55779 -6.02867 -3.06881 -1.87694 2.82882 3.41087 4.80837 7.02010 9.28404 10.72221 12.13188 13.59055 13.74057 16.08438 16.71070 18.64709 19.02390 22.13094 22.74429 24.55714 -10.55915 -6.02289 -3.07033 -1.88042 2.83156 3.40747 4.80364 7.02224 9.28426 10.72378 12.13654 13.59121 13.74095 16.08263 16.71705 18.68539 19.02576 22.58319 23.01287 24.65485 -10.55779 -6.02867 -3.06881 -1.87694 2.82881 3.41091 4.80832 7.02010 9.28405 10.72209 12.13189 13.58964 13.74058 16.08430 16.71332 18.65009 19.02327 22.05935 22.72237 24.49403 -12.37613 0.31452 0.31467 0.31486 0.32305 2.93709 2.94353 2.94371 6.68564 9.84102 9.84140 11.23259 11.23672 11.23698 14.07009 25.90862 26.09010 26.25554 26.94765 27.52881 -8.53375 -8.52622 -2.69334 -2.69149 1.06757 1.07436 9.81603 9.81816 11.81962 11.82252 13.10185 13.10402 14.22670 14.23530 19.55137 19.62761 19.67116 19.68630 19.99013 20.21495 -10.31899 -7.22572 -1.04862 -1.04836 0.48745 4.11020 4.11028 7.46959 10.78572 11.29805 11.63064 11.63103 12.78931 12.78945 19.09791 20.97185 22.38905 22.40136 22.92083 25.90404 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.78262857 0.16645681 0.01220594 108.65137867 -8.02116923 108.60069504 -8.02174117 BOSampleStepper::step: delta_e_int: 0.00057195 BOSampleStepper::step: delta_ehart: 0.00028483 108.56083634 -8.02170992 BOSampleStepper::step: delta_e_int: 0.00003126 BOSampleStepper::step: delta_ehart: 0.00028483 -10.55110 -6.01825 -3.06312 -1.87199 2.83744 3.41560 4.81391 7.02780 9.28994 10.73451 12.14306 13.59748 13.74810 16.08950 16.71737 18.64875 19.03155 22.06729 22.59938 24.47715 -10.55116 -6.01801 -3.06305 -1.87239 2.83743 3.41578 4.81382 7.02779 9.29004 10.73470 12.14298 13.59727 13.74814 16.08983 16.71784 18.65288 19.03147 22.07310 22.70492 24.43514 -10.55110 -6.01825 -3.06312 -1.87199 2.83745 3.41559 4.81392 7.02779 9.28993 10.73450 12.14306 13.59748 13.74809 16.08949 16.71777 18.65318 19.03151 22.18593 22.58569 24.46948 -10.55116 -6.01801 -3.06305 -1.87239 2.83743 3.41577 4.81383 7.02779 9.29004 10.73469 12.14298 13.59723 13.74813 16.08964 16.71745 18.65160 19.03154 22.09105 22.58380 24.44284 -10.55111 -6.01822 -3.06311 -1.87203 2.83743 3.41559 4.81391 7.02778 9.28991 10.73451 12.14312 13.59759 13.74812 16.08960 16.71745 18.65627 19.03178 22.42682 22.86980 24.50700 -10.55115 -6.01804 -3.06306 -1.87236 2.83745 3.41577 4.81382 7.02781 9.29007 10.73467 12.14292 13.59714 13.74814 16.08965 16.71738 18.64941 19.03192 22.06921 22.73820 24.49798 -10.55111 -6.01822 -3.06311 -1.87203 2.83743 3.41560 4.81390 7.02778 9.28991 10.73452 12.14312 13.59764 13.74812 16.08951 16.71721 18.64867 19.03169 22.35927 23.03684 24.32055 -10.55115 -6.01804 -3.06306 -1.87236 2.83745 3.41577 4.81383 7.02781 9.29007 10.73467 12.14292 13.59719 13.74814 16.08971 16.71729 18.64848 19.03152 22.07918 22.58664 24.45214 -10.55111 -6.01823 -3.06312 -1.87201 2.83745 3.41559 4.81391 7.02779 9.28992 10.73452 12.14308 13.59751 13.74809 16.08947 16.71802 18.65127 19.03151 22.23428 22.58852 24.47477 -10.55115 -6.01803 -3.06305 -1.87238 2.83744 3.41577 4.81384 7.02780 9.29004 10.73470 12.14296 13.59742 13.74812 16.08975 16.71734 18.64952 19.03169 22.09210 22.68343 24.52553 -10.55111 -6.01823 -3.06312 -1.87201 2.83744 3.41559 4.81390 7.02779 9.28993 10.73452 12.14309 13.59752 13.74810 16.08956 16.71885 18.66366 19.03217 22.56495 22.74595 24.60761 -10.55115 -6.01803 -3.06305 -1.87238 2.83743 3.41578 4.81383 7.02780 9.29005 10.73469 12.14296 13.59723 13.74812 16.08970 16.71792 18.65011 19.03148 22.04548 22.66274 24.47261 -12.36889 0.32360 0.32454 0.32562 0.32566 2.94576 2.94588 2.94595 6.70160 9.84379 9.84381 11.24066 11.24075 11.24102 14.09159 25.76354 26.02492 26.25415 26.74620 27.52041 -8.52261 -8.52241 -2.68651 -2.68613 1.07859 1.07870 9.82331 9.82362 11.83285 11.83300 13.10867 13.10980 14.23033 14.23267 19.56004 19.62467 19.67541 19.68991 19.96852 20.22058 -10.30773 -7.22745 -1.04093 -1.04087 0.50221 4.11666 4.11667 7.48451 10.79930 11.30085 11.63501 11.63513 12.79032 12.79036 19.10785 20.97770 22.33814 22.39831 22.72113 25.89247 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.46136484 0.04594419 -0.01549108 108.56441782 -8.02095591 108.53209686 -8.02114707 BOSampleStepper::step: delta_e_int: 0.00019116 BOSampleStepper::step: delta_ehart: 0.00000591 108.50601458 -8.02114506 BOSampleStepper::step: delta_e_int: 0.00000201 BOSampleStepper::step: delta_ehart: 0.00000591 108.48367973 -8.02115374 BOSampleStepper::step: delta_e_int: 0.00000868 BOSampleStepper::step: delta_ehart: 0.00000591 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73999 12.14702 13.60052 13.75158 16.09254 16.72025 18.65026 19.03516 22.04866 22.59323 24.44475 -10.54801 -6.01493 -3.06032 -1.86933 2.84072 3.41839 4.81748 7.03064 9.29248 10.74001 12.14702 13.60053 13.75155 16.09246 16.72028 18.65142 19.03521 22.05149 22.64842 24.40294 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73999 12.14702 13.60052 13.75158 16.09254 16.72030 18.65112 19.03515 22.09818 22.58693 24.44166 -10.54801 -6.01493 -3.06032 -1.86934 2.84072 3.41839 4.81748 7.03064 9.29248 10.74001 12.14701 13.60052 13.75155 16.09244 16.72021 18.65100 19.03522 22.05910 22.58602 24.41964 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73999 12.14703 13.60053 13.75158 16.09255 16.72026 18.65233 19.03522 22.30631 22.71041 24.45672 -10.54801 -6.01493 -3.06032 -1.86933 2.84072 3.41839 4.81748 7.03064 9.29249 10.74001 12.14701 13.60051 13.75155 16.09244 16.72020 18.65047 19.03532 22.04972 22.66693 24.45902 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73999 12.14703 13.60053 13.75158 16.09254 16.72023 18.65026 19.03521 22.26882 22.82739 24.26140 -10.54801 -6.01493 -3.06032 -1.86933 2.84072 3.41839 4.81748 7.03064 9.29249 10.74001 12.14701 13.60051 13.75155 16.09245 16.72019 18.65028 19.03521 22.05387 22.58759 24.42455 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73998 12.14702 13.60052 13.75158 16.09254 16.72036 18.65082 19.03516 22.12733 22.58884 24.44506 -10.54801 -6.01492 -3.06032 -1.86934 2.84072 3.41839 4.81748 7.03064 9.29248 10.74001 12.14701 13.60054 13.75155 16.09245 16.72020 18.65056 19.03526 22.06411 22.64052 24.48563 -10.54803 -6.01489 -3.06020 -1.86949 2.84061 3.41854 4.81744 7.03059 9.29251 10.73998 12.14702 13.60052 13.75158 16.09255 16.72047 18.65407 19.03534 22.42546 22.61024 24.54826 -10.54801 -6.01492 -3.06032 -1.86933 2.84072 3.41839 4.81748 7.03064 9.29248 10.74001 12.14701 13.60052 13.75155 16.09244 16.72029 18.65068 19.03521 22.03738 22.62735 24.44196 -12.36580 0.32736 0.32847 0.32847 0.32877 2.94760 2.94761 2.94796 6.70917 9.84497 9.84497 11.24320 11.24321 11.24330 14.10280 25.57484 25.94046 26.23996 26.56343 27.49508 -8.51937 -8.51934 -2.68382 -2.68362 1.08215 1.08217 9.82596 9.82630 11.83830 11.83840 13.11211 13.11222 14.23157 14.23214 19.56414 19.62527 19.67751 19.69089 19.94251 20.22064 -10.30479 -7.22392 -1.03839 -1.03838 0.50622 4.11846 4.11846 7.49046 10.80745 11.30443 11.63735 11.63737 12.79212 12.79213 19.11145 20.98065 22.30205 22.39243 22.65878 25.85150 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.06302532 0.01274403 0.00001509 108.46541716 -8.02126084 108.44620487 -8.02127165 BOSampleStepper::step: delta_e_int: 0.00001081 BOSampleStepper::step: delta_ehart: 0.00000788 108.42881813 -8.02127228 BOSampleStepper::step: delta_e_int: 0.00000063 BOSampleStepper::step: delta_ehart: 0.00000788 -10.54786 -6.01471 -3.06008 -1.86931 2.84081 3.41864 4.81763 7.03076 9.29262 10.74030 12.14725 13.60063 13.75178 16.09264 16.72037 18.65029 19.03535 22.04140 22.59037 24.42366 -10.54785 -6.01476 -3.06014 -1.86921 2.84086 3.41857 4.81767 7.03078 9.29260 10.74030 12.14722 13.60063 13.75176 16.09260 16.72037 18.65075 19.03537 22.04190 22.62498 24.38184 -10.54786 -6.01471 -3.06008 -1.86932 2.84081 3.41864 4.81763 7.03076 9.29262 10.74031 12.14725 13.60063 13.75178 16.09264 16.72038 18.65057 19.03534 22.06789 22.58650 24.42090 -10.54785 -6.01476 -3.06014 -1.86921 2.84086 3.41857 4.81767 7.03077 9.29260 10.74030 12.14722 13.60063 13.75176 16.09260 16.72035 18.65057 19.03537 22.04758 22.58585 24.40428 -10.54786 -6.01470 -3.06008 -1.86932 2.84081 3.41864 4.81762 7.03076 9.29262 10.74031 12.14725 13.60064 13.75178 16.09264 16.72037 18.65108 19.03537 22.22186 22.65689 24.42519 -10.54785 -6.01476 -3.06014 -1.86920 2.84086 3.41857 4.81767 7.03078 9.29260 10.74030 12.14722 13.60062 13.75176 16.09260 16.72035 18.65038 19.03541 22.04116 22.63753 24.43538 -10.54786 -6.01470 -3.06008 -1.86932 2.84081 3.41864 4.81763 7.03076 9.29261 10.74031 12.14725 13.60064 13.75178 16.09264 16.72037 18.65029 19.03536 22.20609 22.73860 24.22692 -10.54785 -6.01476 -3.06014 -1.86920 2.84086 3.41857 4.81767 7.03078 9.29260 10.74030 12.14722 13.60062 13.75176 16.09260 16.72034 18.65031 19.03537 22.04395 22.58692 24.40793 -10.54786 -6.01471 -3.06008 -1.86932 2.84081 3.41864 4.81763 7.03076 9.29262 10.74030 12.14725 13.60063 13.75178 16.09264 16.72040 18.65048 19.03534 22.08551 22.58787 24.42259 -10.54785 -6.01476 -3.06014 -1.86921 2.84086 3.41857 4.81767 7.03078 9.29260 10.74030 12.14722 13.60063 13.75176 16.09260 16.72034 18.65042 19.03539 22.05146 22.62217 24.46106 -10.54786 -6.01471 -3.06008 -1.86931 2.84081 3.41864 4.81763 7.03076 9.29262 10.74030 12.14725 13.60063 13.75178 16.09264 16.72043 18.65172 19.03542 22.30219 22.59728 24.50820 -10.54785 -6.01476 -3.06014 -1.86921 2.84086 3.41857 4.81767 7.03078 9.29260 10.74030 12.14722 13.60062 13.75176 16.09260 16.72037 18.65047 19.03537 22.03350 22.61208 24.42296 -12.36563 0.32756 0.32868 0.32868 0.32891 2.94776 2.94777 2.94792 6.70958 9.84502 9.84502 11.24328 11.24329 11.24332 14.10355 25.43596 25.87252 26.21963 26.46911 27.46326 -8.51921 -8.51915 -2.68364 -2.68352 1.08232 1.08236 9.82618 9.82636 11.83863 11.83867 13.11222 13.11231 14.23164 14.23184 19.56437 19.62431 19.67736 19.69023 19.92322 20.21744 -10.30462 -7.22375 -1.03820 -1.03820 0.50625 4.11862 4.11862 7.49077 10.80784 11.30463 11.63745 11.63746 12.79223 12.79223 19.11150 20.98018 22.29393 22.38728 22.64767 25.79561 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.99564744 0.04429548 -0.00986751 108.41468703 -8.02139981 108.39803424 -8.02140739 BOSampleStepper::step: delta_e_int: 0.00000758 BOSampleStepper::step: delta_ehart: 0.00000530 108.38335938 -8.02140846 BOSampleStepper::step: delta_e_int: 0.00000107 BOSampleStepper::step: delta_ehart: 0.00000530 108.37022139 -8.02140840 BOSampleStepper::step: delta_e_int: 0.00000006 BOSampleStepper::step: delta_ehart: 0.00000530 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72047 18.65035 19.03549 22.03542 22.58818 24.39986 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65046 19.03549 22.03476 22.60696 24.35742 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72047 18.65040 19.03549 22.04651 22.58615 24.39758 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65042 19.03549 22.03875 22.58570 24.38720 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72047 18.65056 19.03550 22.14135 22.62354 24.38991 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65036 19.03550 22.03447 22.61402 24.40866 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72047 18.65035 19.03549 22.13287 22.66725 24.18884 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65035 19.03549 22.03672 22.58639 24.38956 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72048 18.65039 19.03549 22.05437 22.58704 24.39920 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65038 19.03550 22.04161 22.60688 24.43375 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41872 4.81780 7.03089 9.29269 10.74055 12.14741 13.60070 13.75194 16.09271 16.72048 18.65069 19.03551 22.18314 22.59110 24.46218 -10.54772 -6.01459 -3.05999 -1.86914 2.84097 3.41871 4.81779 7.03089 9.29269 10.74055 12.14740 13.60069 13.75194 16.09272 16.72047 18.65039 19.03549 22.03072 22.60018 24.40214 -12.36550 0.32772 0.32890 0.32890 0.32891 2.94789 2.94789 2.94790 6.70991 9.84507 9.84507 11.24332 11.24332 11.24333 14.10418 25.28630 25.76306 26.16880 26.38572 27.39158 -8.51905 -8.51904 -2.68347 -2.68347 1.08248 1.08248 9.82638 9.82639 11.83889 11.83890 13.11235 13.11235 14.23169 14.23174 19.56456 19.62284 19.67709 19.68914 19.89718 20.21193 -10.30445 -7.22372 -1.03802 -1.03802 0.50629 4.11878 4.11878 7.49105 10.80809 11.30473 11.63751 11.63751 12.79229 12.79229 19.11155 20.97972 22.29026 22.38047 22.64278 25.65502 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.20299872 0.06689430 -0.00078180 108.35789017 -8.02142157 108.34534622 -8.02142204 BOSampleStepper::step: delta_e_int: 0.00000047 BOSampleStepper::step: delta_ehart: 0.00000004 108.33314866 -8.02142219 BOSampleStepper::step: delta_e_int: 0.00000015 BOSampleStepper::step: delta_ehart: 0.00000004 108.32151366 -8.02142217 BOSampleStepper::step: delta_e_int: 0.00000002 BOSampleStepper::step: delta_ehart: 0.00000004 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65035 19.03550 22.03224 22.58698 24.38102 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65038 19.03550 22.03143 22.59778 24.33670 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65036 19.03550 22.03707 22.58588 24.38029 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65037 19.03550 22.03419 22.58556 24.37307 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65041 19.03550 22.09471 22.60812 24.36246 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65035 19.03550 22.03123 22.60160 24.38663 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65035 19.03550 22.08607 22.63107 24.16021 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65035 19.03550 22.03307 22.58602 24.37431 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65036 19.03550 22.04075 22.58645 24.38105 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65036 19.03550 22.03614 22.59837 24.41098 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65043 19.03551 22.11666 22.58850 24.42449 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81780 7.03090 9.29269 10.74057 12.14742 13.60070 13.75195 16.09272 16.72048 18.65036 19.03550 22.02942 22.59398 24.38503 -12.36549 0.32773 0.32891 0.32892 0.32892 2.94790 2.94790 2.94790 6.70993 9.84507 9.84507 11.24332 11.24332 11.24333 14.10424 25.18970 25.65205 26.08824 26.34332 27.28557 -8.51904 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83891 11.83891 13.11235 13.11236 14.23169 14.23170 19.56457 19.62121 19.67677 19.68796 19.87364 20.20542 -10.30443 -7.22372 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80811 11.30473 11.63751 11.63751 12.79229 12.79229 19.11155 20.97933 22.28925 22.37387 22.64135 25.39180 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.90162133 0.10884725 -0.02605360 108.30996225 -8.02142549 108.29761551 -8.02142551 BOSampleStepper::step: delta_e_int: 0.00000002 BOSampleStepper::step: delta_ehart: 0.00000018 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03118 22.58651 24.37261 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65036 19.03550 22.03045 22.59477 24.32673 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03436 22.58578 24.37316 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65036 19.03550 22.03260 22.58552 24.36642 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65038 19.03550 22.07857 22.60285 24.35002 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03025 22.59731 24.37635 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.06977 22.61920 24.14623 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03180 22.58588 24.36694 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03701 22.58623 24.37283 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03419 22.59551 24.40052 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65039 19.03550 22.09455 22.58769 24.40740 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.02904 22.59195 24.37692 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.15543 25.59353 26.03830 26.33091 27.21945 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23170 19.56456 19.62029 19.67659 19.68728 19.86137 20.20200 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97918 22.28906 22.37041 22.64107 25.18487 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.21484428 0.04587916 -0.00288075 108.28532394 -8.02142593 108.27239002 -8.02142591 BOSampleStepper::step: delta_e_int: 0.00000002 BOSampleStepper::step: delta_ehart: 0.00000001 108.25931845 -8.02142592 BOSampleStepper::step: delta_e_int: 0.00000001 BOSampleStepper::step: delta_ehart: 0.00000001 108.24639423 -8.02142592 BOSampleStepper::step: delta_e_int: 0.00000000 BOSampleStepper::step: delta_ehart: 0.00000001 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.02983 22.58596 24.35837 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.02931 22.59092 24.30959 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03126 22.58563 24.36092 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03071 22.58546 24.35536 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.05698 22.59606 24.32784 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.02910 22.59184 24.35915 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.04932 22.60460 24.12233 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03027 22.58570 24.35542 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03263 22.58592 24.35868 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.03176 22.59164 24.38332 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65036 19.03550 22.06482 22.58667 24.37691 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41873 4.81781 7.03090 9.29269 10.74057 12.14742 13.60070 13.75196 16.09272 16.72048 18.65035 19.03550 22.02859 22.58924 24.36357 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.10841 25.47422 25.91693 26.31464 27.06616 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23169 19.56455 19.61824 19.67621 19.68581 19.83808 20.19466 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97895 22.28891 22.36285 22.64084 24.60462 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.82643233 0.09599823 -0.00164897 108.23336826 -8.02142593 108.21970871 -8.02142591 BOSampleStepper::step: delta_e_int: 0.00000002 BOSampleStepper::step: delta_ehart: 0.00000002 108.20631566 -8.02142591 BOSampleStepper::step: delta_e_int: 0.00000000 BOSampleStepper::step: delta_ehart: 0.00000002 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02926 22.58575 24.34917 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02885 22.58917 24.29817 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03005 22.58556 24.35295 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02988 22.58543 24.34794 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.04730 22.59301 24.31289 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02866 22.58944 24.34748 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.04075 22.59813 24.10780 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02959 22.58561 24.34808 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03089 22.58576 24.34929 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03060 22.58968 24.37189 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.05139 22.58621 24.35645 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02840 22.58794 24.35477 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.08886 25.38948 25.80269 26.30743 26.93622 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23169 19.56454 19.61657 19.67587 19.68466 19.82240 20.18819 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97882 22.28888 22.35635 22.64077 24.10182 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.16500067 -0.04488663 0.00542809 108.19360448 -8.02142591 108.18000588 -8.02142590 BOSampleStepper::step: delta_e_int: 0.00000001 BOSampleStepper::step: delta_ehart: 0.00000000 108.16786171 -8.02142590 BOSampleStepper::step: delta_e_int: 0.00000000 BOSampleStepper::step: delta_ehart: 0.00000000 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02890 22.58563 24.34120 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02859 22.58802 24.28792 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02935 22.58551 24.34638 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02930 22.58541 24.34209 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.04109 22.59097 24.30045 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02844 22.58808 24.33719 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03574 22.59393 24.09711 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02914 22.58554 24.34090 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02986 22.58566 24.34147 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02982 22.58844 24.36155 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.04296 22.58591 24.33795 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02831 22.58720 24.34714 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.07668 25.31988 25.67240 26.30248 26.80646 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23169 19.56453 19.61480 19.67548 19.68346 19.80847 20.18082 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97873 22.28886 22.34842 22.64074 23.62840 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 8.00000000 AndersonMixer: theta = -0.04870371 -0.03974411 0.00469465 108.15670879 -8.02142590 108.14367376 -8.02142590 BOSampleStepper::step: delta_e_int: 0.00000000 BOSampleStepper::step: delta_ehart: 0.00000000 108.13235448 -8.02142590 BOSampleStepper::step: delta_e_int: 0.00000000 BOSampleStepper::step: delta_ehart: 0.00000000 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02863 22.58553 24.33399 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02843 22.58719 24.27917 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02888 22.58547 24.34057 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02893 22.58539 24.33685 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03657 22.58938 24.28916 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02833 22.58715 24.32902 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03291 22.59125 24.08832 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02883 22.58549 24.33577 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02916 22.58558 24.33430 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02932 22.58757 24.35366 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03782 22.58572 24.32139 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02826 22.58665 24.34113 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.06815 25.25954 25.52103 26.29842 26.67612 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23169 19.56451 19.61222 19.67487 19.68184 19.79139 20.17301 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97866 22.28885 22.33741 22.64073 23.21758 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration total_electronic_charge: 8.00000000 2.84799683 0.00000000 -0.78406732 0.05179418 -7.81323054 -2.32391904 0.00000000 0.02836726 8.51076865 0.00000000 0.00000000 -8.02142590 1.33500000 1.33500000 1.33500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.33500000 -1.33500000 -1.33500000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 7.551900 7.551900 7.551900 60.000 60.000 60.000 304.547 [qbox] [qbox] set wf_diag T [qbox] set stress ON [qbox] set debug STRESS [qbox] run 0 EnergyFunctional: np0v,np1v,np2v: 30 30 30 EnergyFunctional: vft->np012(): 27000 reciprocal lattice vectors 0.588313 0.588313 -0.588313 -0.588313 0.588313 0.588313 0.588313 -0.588313 0.588313 kpoint: 0.458800 0.147650 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.458800 0.311150 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.311150 0.458800 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 0.458800 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: -0.147650 0.163500 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 0.311150 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.311150 0.147650 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 850x20 (425x20 blocks) kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 842 c dimensions: 848x20 (424x20 blocks) kpoint: 0.000000 0.000000 0.000000 weight: 0.000000 sdcontext: 2x1 basis size: 435 c dimensions: 444x20 (222x20 blocks) kpoint: 0.500000 0.000000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 846 c dimensions: 846x20 (423x20 blocks) kpoint: 0.500000 0.500000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 832 c dimensions: 832x20 (416x20 blocks) total_electronic_charge: 8.00000000 108.12261767 -8.02142590 -8.02142590 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02856 22.58551 24.33142 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02839 22.58695 24.27635 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02875 22.58546 24.33862 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02882 22.58539 24.33519 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03524 22.58888 24.28504 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02830 22.58690 24.32653 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03218 22.59050 24.08548 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02874 22.58548 24.33417 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02898 22.58555 24.33181 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02917 22.58730 24.35129 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.03638 22.58567 24.31586 -10.54771 -6.01458 -3.05998 -1.86913 2.84098 3.41872 4.81781 7.03090 9.29269 10.74057 12.14742 13.60069 13.75196 16.09272 16.72048 18.65035 19.03550 22.02825 22.58649 24.33925 -12.36549 0.32773 0.32892 0.32892 0.32892 2.94790 2.94790 2.94790 6.70994 9.84507 9.84507 11.24332 11.24332 11.24332 14.10426 25.06592 25.23779 25.46198 26.29716 26.62862 -8.51903 -8.51903 -2.68346 -2.68346 1.08249 1.08249 9.82639 9.82639 11.83892 11.83892 13.11235 13.11235 14.23169 14.23169 19.56451 19.61097 19.67454 19.68112 19.78448 20.16997 -10.30443 -7.22371 -1.03801 -1.03801 0.50630 4.11879 4.11879 7.49107 10.80812 11.30474 11.63751 11.63751 12.79229 12.79229 19.11155 20.97863 22.28885 22.33143 22.64073 23.07315 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 total_electronic_charge: 8.00000000 0.00623440 0.00623440 0.00623440 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.00099268 -0.00099268 -0.00099268 -0.00000000 -0.00000000 -0.00000000 0.00011917 0.00011917 0.00011917 0.00000000 0.00000000 0.00000000 -0.00360232 -0.00360232 -0.00360232 -0.00000000 -0.00000000 -0.00000000 -0.00231738 -0.00231738 -0.00231738 0.00000000 0.00000000 0.00000000 0.00035294 0.00035294 0.00035294 0.00000000 -0.00000000 -0.00000000 -0.00020587 -0.00020587 -0.00020587 -0.00000000 -0.00000000 -0.00000000 2.84799683 0.00000000 -0.78406732 0.05179418 -7.81323054 -2.32391904 0.00000000 0.02836726 8.51076865 0.00000000 0.00000000 -8.02142590 1.33500000 1.33500000 1.33500000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 -1.33500000 -1.33500000 -1.33500000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 7.551900 7.551900 7.551900 60.000 60.000 60.000 304.547 -6.05709935 -6.05709935 -6.05709935 -0.00000010 -0.00000009 -0.00000011 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -6.05709935 -6.05709935 -6.05709935 -0.00000010 -0.00000009 -0.00000011 [qbox] save gs.xml SampleWriter: write time: 0.081 s SampleWriter: file size: 25727395 SampleWriter: aggregate write rate: 303.47 MB/s [qbox] End of command stream 48.08 2013-08-27T17:22:39Z