============================ 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 2013-08-26T23:16:26Z 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 http://fpmd.ucdavis.edu/potentials/Ge/Ge_HSCV_LDA-1.0.xml [qbox] species germanium Ge_HSCV_LDA-1.0.xml SpeciesCmd: defining species germanium as Ge_HSCV_LDA-1.0.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/species.xsd species germanium: PSGen-1.6.1 pseudopotential: HSCV Ge xc=LDA Generated by PSGen-1.6.1 on 2009-10-11T04:39:14Z psgen arguments: -element Ge -xc LDA -smooth_v -bound l=0:rc=1.10 -bound l=1:rc=1.25 -bound l=2:rc=1.00 Ge 32 72.61000000 14 2 2 16 3.00000000 0.01000000 Semi-local potential with 16 quadrature points in [0.0, 3.000000] local (within 1.e-6) beyond r = 3.070000 local (within 1.e-5) beyond r = 2.840000 local (within 1.e-4) beyond r = 2.690000 local (within 1.e-3) beyond r = 2.480000 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 120 [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: 60 60 60 EnergyFunctional: vft->np012(): 216000 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: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.458800 0.311150 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.311150 0.458800 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 0.458800 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.147650 0.163500 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 0.311150 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.311150 0.147650 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.000000 0.000000 0.000000 weight: 0.000000 sdcontext: 2x1 basis size: 3368 c dimensions: 3378x30 (1689x30 blocks) kpoint: 0.500000 0.000000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 6782 c dimensions: 6782x30 (3391x30 blocks) kpoint: 0.500000 0.500000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 6754 c dimensions: 6754x30 (3377x30 blocks) BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 14544.48938622 828.37147508 458.13629262 -44.95711573 BOSampleStepper::step: delta_e_int: 873.32859081 BOSampleStepper::step: delta_ehart: 0.00000000 -263.48275830 -24.10380452 BOSampleStepper::step: delta_e_int: 20.85331122 BOSampleStepper::step: delta_ehart: 0.00000000 -837.13564240 29.75142267 BOSampleStepper::step: delta_e_int: 53.85522719 BOSampleStepper::step: delta_ehart: 0.00000000 -167.68652 -164.25564 -161.82175 -156.84695 -153.18511 -152.48484 -144.95227 -141.54281 -134.00730 -132.83866 -96.14392 -95.60627 -75.67276 -75.44371 -74.63896 -74.10850 -70.87301 -69.08057 -27.19529 -22.53982 -20.90472 -12.05056 -11.48844 -9.76174 -9.12980 -8.38717 -5.15108 -3.77532 0.79265 2.13661 -167.76859 -164.51683 -161.99160 -159.63064 -154.73481 -152.25974 -147.47262 -144.29454 -138.01996 -126.07109 -95.87342 -95.72873 -75.70639 -75.40106 -74.45633 -74.29114 -70.54193 -70.28961 -26.41079 -23.91014 -22.16091 -11.52283 -10.39259 -9.28209 -8.78750 -6.99644 -3.21084 -1.92902 0.48839 1.85540 -167.34353 -166.01199 -162.62773 -158.13958 -154.36784 -152.21472 -150.45898 -144.45157 -139.17563 -133.11428 -96.14455 -95.59778 -75.84508 -75.10431 -74.66877 -74.29149 -71.10074 -69.21082 -26.82399 -22.70290 -20.19773 -11.28405 -10.85495 -9.55817 -8.26384 -7.75840 -6.21432 -4.19005 0.62491 3.34129 -168.90575 -165.68929 -162.47775 -160.12735 -158.09617 -155.88034 -149.11729 -146.98928 -142.66053 -131.87152 -95.99218 -95.73990 -75.43682 -74.96799 -74.75351 -74.30793 -70.92371 -70.63697 -25.80620 -23.67536 -21.28060 -12.32737 -10.69195 -9.35658 -8.61984 -6.77954 -5.42213 -3.76094 -0.83197 1.26624 -167.34059 -163.83855 -160.49056 -157.67172 -156.35474 -153.81964 -150.80290 -145.36040 -137.55630 -129.27445 -96.14615 -95.62585 -75.80632 -75.33894 -74.75821 -73.94148 -71.12367 -69.87567 -26.08325 -22.44865 -19.99283 -12.01211 -10.93243 -9.93399 -9.29154 -7.73143 -5.72193 -2.91128 -0.64804 2.29492 -167.79635 -164.80680 -162.02630 -156.70049 -154.39858 -149.65936 -147.03879 -145.91447 -137.26306 -128.87603 -96.02910 -95.71550 -75.78676 -75.28681 -74.66188 -74.30210 -70.55858 -70.16984 -26.54091 -22.39625 -19.22500 -11.73585 -10.79489 -10.20602 -8.53613 -6.63282 -3.41222 -2.05971 0.20553 1.00847 -166.64291 -163.88779 -162.29293 -160.85165 -157.17241 -153.65356 -148.56133 -146.92462 -137.56552 -128.43337 -96.14834 -95.54802 -75.75917 -75.63803 -74.85665 -74.62438 -70.74171 -70.01107 -27.50517 -21.60799 -21.02309 -11.76915 -11.09992 -9.81609 -8.27991 -7.74682 -5.93139 -3.66072 -1.18862 2.52954 -169.87998 -165.87395 -163.37066 -159.97413 -158.16931 -153.31236 -151.20112 -146.78073 -141.66718 -138.05935 -96.09186 -95.72373 -76.03735 -75.14748 -74.99244 -74.64502 -70.91585 -70.25634 -26.82443 -23.26206 -20.89247 -12.52079 -11.23166 -10.12700 -8.22815 -7.69407 -6.05589 -2.46365 0.10306 1.51378 -169.83554 -166.04739 -164.05340 -159.84908 -158.84575 -154.72319 -149.97983 -148.71357 -141.01126 -133.92767 -96.06027 -95.68099 -75.64522 -75.37991 -74.64424 -74.43074 -71.03693 -69.10871 -26.72544 -22.47801 -20.04525 -12.30239 -11.76887 -10.61299 -9.00556 -7.97021 -5.87415 -3.68603 -0.04887 1.56726 -168.52149 -165.80529 -163.56892 -161.69943 -158.35493 -154.80045 -151.03259 -147.80207 -144.24955 -129.57256 -96.04569 -95.64477 -75.72715 -75.33763 -75.06468 -74.54968 -70.72860 -69.84039 -25.85405 -24.02048 -19.87793 -11.98005 -11.25823 -9.66173 -9.17113 -6.55561 -5.02669 -0.92025 0.28022 1.50209 -168.31821 -167.49725 -164.56326 -159.94072 -158.22559 -155.60158 -154.31764 -148.49591 -144.90168 -137.46516 -96.10234 -95.63064 -75.81766 -75.40348 -74.78872 -74.47615 -71.21162 -70.12658 -27.20078 -22.90248 -20.90727 -11.96126 -10.79547 -10.04867 -8.29375 -7.28928 -6.64553 -4.06970 -0.17163 1.90121 -167.31325 -164.47352 -163.50721 -159.55355 -158.52312 -155.58460 -149.04141 -145.90262 -142.40918 -129.07349 -96.00100 -95.73128 -75.70862 -75.55901 -74.92712 -74.52803 -70.88658 -69.60518 -25.82471 -23.01958 -20.72233 -11.51258 -10.90758 -10.26246 -9.75017 -8.36046 -6.27734 -2.65574 0.28740 1.64903 -173.84484 -170.63973 -168.71160 -167.33345 -165.76536 -162.65003 -155.71696 -150.98474 -138.83325 -137.96474 -96.27154 -95.33295 -76.27583 -76.02049 -74.49700 -73.00648 -71.37100 -69.59268 -28.17453 -23.63662 -23.08714 -10.12450 -8.52720 -6.66428 -4.21315 -3.91654 -1.46532 -0.97203 1.76187 3.71720 -170.20661 -166.27491 -163.71046 -162.38673 -158.36295 -155.78130 -148.66406 -145.40855 -141.12731 -134.91332 -95.97321 -95.79118 -75.85416 -75.19971 -74.83446 -74.34170 -71.01179 -69.34500 -25.71641 -24.41360 -21.63436 -11.70463 -11.24190 -10.20841 -9.01904 -7.39433 -6.85098 -3.22187 1.12526 2.32257 -168.67289 -165.73554 -161.01658 -157.73285 -155.46226 -151.74560 -149.30672 -142.17418 -135.51116 -131.59832 -96.22291 -95.48753 -75.56528 -75.39162 -74.57044 -74.23802 -70.66293 -69.48513 -27.58404 -21.26060 -19.20290 -12.93773 -10.08549 -9.01722 -8.30319 -7.02839 -6.61474 -3.01841 0.04586 1.44947 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 -648.50857805 -38.43008079 -800.56047616 -26.94106317 BOSampleStepper::step: delta_e_int: 11.48901761 BOSampleStepper::step: delta_ehart: 19.54658810 -845.72939512 -8.58981092 BOSampleStepper::step: delta_e_int: 18.35125226 BOSampleStepper::step: delta_ehart: 19.54658810 -862.75587550 2.42829486 BOSampleStepper::step: delta_e_int: 11.01810578 BOSampleStepper::step: delta_ehart: 19.54658810 -127.96431 -127.93250 -127.83539 -127.72069 -127.58101 -125.94278 -125.84483 -125.71851 -125.63675 -125.53475 -52.40614 -50.18765 -37.76579 -37.17342 -34.65443 -33.56897 -33.01140 -31.91752 -6.69563 -5.97051 -5.74308 -3.69279 -2.71913 -1.09770 0.05183 2.21855 3.34654 4.60839 6.00039 7.47803 -127.96772 -127.89657 -127.86777 -127.69585 -127.60856 -125.94735 -125.82931 -125.78169 -125.69157 -125.54424 -52.25540 -50.40936 -37.82810 -36.64542 -35.24372 -33.39979 -32.88789 -31.95211 -7.08648 -5.94877 -5.77596 -3.21106 -2.83840 -1.23692 0.48383 2.16559 2.57419 5.10975 6.79930 9.40703 -128.00199 -127.90717 -127.87243 -127.77527 -127.57957 -125.93482 -125.85174 -125.71721 -125.63775 -125.52376 -52.40724 -50.18422 -37.82626 -37.12437 -34.62953 -33.54987 -33.05331 -31.91052 -6.72332 -6.02300 -5.77323 -3.76967 -2.93761 -1.15574 -0.01597 2.21782 2.90709 4.34853 6.67872 8.66115 -128.04185 -127.95003 -127.88521 -127.73156 -127.67003 -125.98116 -125.89765 -125.79100 -125.67780 -125.52874 -52.25952 -50.40353 -37.86663 -36.62823 -35.20868 -33.38999 -32.92323 -31.94677 -7.10466 -6.04337 -5.81127 -3.52767 -3.10694 -1.69291 0.46264 1.64325 2.81944 4.97832 6.76472 9.37578 -128.02703 -127.89668 -127.85162 -127.76090 -127.61411 -125.97351 -125.91883 -125.71169 -125.64051 -125.52034 -52.40419 -50.18899 -37.76602 -37.17801 -34.64386 -33.56231 -33.02301 -31.92126 -6.68343 -6.10075 -5.70827 -3.71369 -2.88265 -1.27455 0.08004 2.11866 4.02793 5.67087 6.65803 8.28303 -127.98287 -127.89296 -127.79514 -127.64880 -127.54235 -126.00660 -125.89344 -125.78282 -125.73456 -125.57476 -52.26392 -50.39650 -37.88693 -36.60945 -35.20716 -33.37695 -32.93361 -31.94653 -7.09369 -6.02811 -5.65073 -3.49487 -2.85331 -1.68989 0.38730 1.54295 3.11642 5.63425 6.98311 9.24259 -127.97875 -127.96553 -127.83868 -127.77081 -127.52643 -125.90264 -125.87303 -125.78004 -125.64399 -125.45108 -52.40315 -50.19075 -37.78790 -37.15127 -34.64266 -33.56636 -33.03454 -31.91252 -6.70490 -5.99694 -5.68882 -3.60744 -2.92339 -1.08986 0.10374 2.04806 2.68377 5.02891 6.79911 8.64719 -128.00732 -127.95707 -127.88188 -127.82053 -127.62519 -126.01639 -125.89583 -125.82117 -125.68130 -125.60947 -52.26331 -50.39847 -37.89929 -36.58574 -35.21715 -33.38250 -32.94090 -31.94275 -7.13019 -6.04735 -5.81731 -3.60902 -2.81027 -1.71311 0.13603 1.63241 2.81490 4.47725 6.82391 9.53935 -128.04402 -127.98105 -127.88592 -127.79948 -127.57683 -126.08951 -125.88810 -125.80960 -125.70923 -125.54086 -52.40838 -50.18069 -37.83230 -37.11807 -34.63135 -33.54603 -33.05890 -31.90445 -6.68090 -6.04149 -5.73481 -3.75949 -3.03944 -0.98413 0.13263 2.71222 3.60612 4.37944 7.59045 8.74972 -128.00584 -127.94285 -127.91451 -127.82893 -127.64168 -125.97703 -125.92786 -125.79042 -125.70669 -125.58110 -52.25791 -50.40606 -37.87982 -36.59144 -35.21759 -33.38739 -32.93340 -31.94045 -7.07772 -6.01656 -5.69203 -3.44986 -3.26273 -1.26178 0.28292 1.72207 2.89978 4.87176 7.05480 8.99160 -128.05939 -127.98249 -127.91692 -127.85256 -127.73168 -125.96384 -125.89556 -125.81580 -125.68427 -125.52667 -52.40657 -50.18705 -37.75085 -37.19600 -34.65737 -33.56574 -33.00774 -31.91951 -6.75384 -5.98418 -5.72190 -3.92318 -2.98607 -1.24530 0.14021 1.92192 3.44399 4.00510 6.21351 7.93223 -128.05036 -127.92299 -127.85052 -127.77204 -127.56847 -125.99952 -125.91267 -125.77972 -125.67156 -125.58874 -52.25432 -50.41012 -37.83562 -36.63399 -35.24103 -33.40087 -32.89331 -31.95424 -7.05375 -5.97488 -5.79517 -3.49909 -3.03651 -1.69358 0.08815 2.18253 2.77590 4.25705 7.31964 9.12633 -128.20972 -128.07353 -128.01617 -127.89741 -127.80993 -126.16574 -125.95509 -125.88053 -125.85130 -125.72605 -52.87657 -49.46919 -37.54800 -37.43416 -34.41291 -33.52446 -33.44319 -32.34778 -6.51074 -4.68920 -4.55841 -4.14833 -0.47769 -0.06989 2.55155 5.01998 6.31742 7.46175 7.56244 14.00856 -128.08201 -127.99795 -127.89897 -127.75899 -127.61133 -126.00817 -125.89051 -125.76920 -125.69427 -125.50578 -52.02903 -50.69150 -37.87828 -36.79750 -34.89943 -33.70544 -32.75901 -31.74041 -7.01693 -6.33403 -6.00205 -3.61872 -2.29959 -1.81613 0.14208 0.54433 4.42225 5.37951 6.02780 8.78164 -127.97515 -127.91905 -127.81819 -127.68144 -127.58742 -126.00796 -125.85470 -125.71711 -125.67366 -125.56425 -52.58761 -49.89678 -37.71839 -37.60381 -34.46547 -33.27331 -33.19958 -32.03631 -5.83077 -5.10598 -5.04254 -4.90209 -4.57057 -1.47186 2.85855 3.15566 3.97188 4.60984 5.61353 6.60094 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.69669684 -55.29206572 -127.81910137 -164.50512944 -179.72362330 BOSampleStepper::step: delta_e_int: 51.90452192 BOSampleStepper::step: delta_ehart: 16.79070760 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Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.85512018 0.07410617 -0.00483111 -183.22461740 -173.81564894 -184.21637349 -169.03505951 BOSampleStepper::step: delta_e_int: 4.78058943 BOSampleStepper::step: delta_ehart: 2.82547924 -184.61802014 -168.95263857 BOSampleStepper::step: delta_e_int: 0.08242094 BOSampleStepper::step: delta_ehart: 2.82547924 -35.24425 -35.21188 -35.17911 -35.11156 -35.09526 -35.00731 -34.96972 -34.96074 -34.90198 -34.87922 -20.53969 -15.97820 -12.82959 -11.64562 -6.63770 -6.34410 -4.43625 -2.45221 0.21757 1.21685 2.83914 4.37196 5.19231 7.44308 8.51636 9.78623 10.41037 13.49100 15.01554 16.45666 -35.25147 -35.20665 -35.16311 -35.12475 -35.09761 -35.01093 -34.97241 -34.94341 -34.91627 -34.87457 -20.53828 -15.97887 -12.82019 -11.65820 -6.64799 -6.33169 -4.43460 -2.45981 0.22031 1.22088 2.84586 4.37825 5.20360 7.43953 8.52716 9.79374 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Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.33799677 -0.02301634 0.00480991 -177.12541633 -170.87635008 -177.18171849 -170.84302334 BOSampleStepper::step: delta_e_int: 0.03332674 BOSampleStepper::step: delta_ehart: 0.02226188 -177.23006696 -170.84239408 BOSampleStepper::step: delta_e_int: 0.00062926 BOSampleStepper::step: delta_ehart: 0.02226188 -34.18185 -34.17988 -34.11634 -34.06164 -34.02903 -33.99839 -33.93839 -33.92212 -33.85823 -33.85384 -20.13876 -15.53699 -12.53725 -11.31533 -6.39996 -5.99997 -4.25530 -2.11322 0.45689 1.46505 3.04550 4.49041 5.31447 7.54639 8.75514 9.93448 10.15874 13.71570 15.21366 16.36741 -34.18236 -34.17919 -34.11691 -34.06137 -34.02890 -33.99818 -33.93821 -33.92261 -33.85879 -33.85317 -20.13870 -15.53734 -12.53760 -11.31462 -6.39968 -6.00027 -4.25497 -2.11309 0.45666 1.46492 3.04539 4.49038 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-4.96308 -4.96308 -1.91169 1.53835 1.74560 2.60478 2.60478 4.94861 4.94861 9.81312 13.20496 13.22981 13.85806 14.77200 15.68684 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.11991849 0.02333854 -0.00342451 -177.44883810 -170.84610821 -177.48612391 -170.84630654 BOSampleStepper::step: delta_e_int: 0.00019833 BOSampleStepper::step: delta_ehart: 0.00006079 -177.51986521 -170.84630138 BOSampleStepper::step: delta_e_int: 0.00000516 BOSampleStepper::step: delta_ehart: 0.00006079 -34.17584 -34.17333 -34.11030 -34.05499 -34.02147 -33.99346 -33.93245 -33.91644 -33.85247 -33.84748 -20.13576 -15.53405 -12.53479 -11.31251 -6.39622 -5.99720 -4.25074 -2.11036 0.45919 1.47263 3.05064 4.49336 5.31743 7.54805 8.75747 9.93450 10.14454 13.71568 15.18703 15.91331 -34.17582 -34.17336 -34.11027 -34.05500 -34.02148 -33.99347 -33.93246 -33.91642 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-34.09938 -34.09938 -33.89171 -33.89166 -33.89166 -33.88636 -33.88636 -21.98511 -9.32117 -8.96149 -8.96145 -8.96145 -6.31213 -6.31211 -6.31211 -2.82205 1.77965 1.77965 2.01508 2.01509 2.01510 4.58653 15.93302 15.93563 15.93934 18.57698 20.40678 -34.17732 -34.17728 -34.09537 -34.09533 -33.99080 -33.99079 -33.93193 -33.93189 -33.84884 -33.84881 -18.07456 -18.07454 -12.18866 -12.18865 -8.15532 -8.15531 0.51866 0.51868 2.42953 2.42953 4.91905 4.91908 6.07840 6.07841 10.23140 10.26517 10.62308 11.07615 11.49640 11.96606 -34.16633 -34.16633 -34.12386 -34.05790 -34.05790 -33.92616 -33.92616 -33.92249 -33.86031 -33.86031 -19.87814 -16.78448 -10.46321 -10.46321 -8.93164 -4.96290 -4.96290 -1.91138 1.53889 1.74602 2.60496 2.60496 4.94876 4.94876 9.81319 13.20479 13.21523 13.85722 14.71911 15.12471 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.98909744 0.05083466 0.00014094 -177.54030421 -170.84642236 -177.57674963 -170.84660803 BOSampleStepper::step: delta_e_int: 0.00018567 BOSampleStepper::step: delta_ehart: 0.00004063 -177.60679391 -170.84661094 BOSampleStepper::step: delta_e_int: 0.00000291 BOSampleStepper::step: delta_ehart: 0.00004063 -34.17527 -34.17279 -34.10972 -34.05444 -34.02091 -33.99290 -33.93189 -33.91587 -33.85189 -33.84694 -20.13546 -15.53371 -12.53456 -11.31227 -6.39600 -5.99694 -4.25055 -2.11010 0.45937 1.47294 3.05087 4.49346 5.31759 7.54817 8.75767 9.93460 10.14416 13.71565 15.17337 15.73291 -34.17527 -34.17278 -34.10973 -34.05444 -34.02091 -33.99290 -33.93189 -33.91587 -33.85190 -33.84693 -20.13546 -15.53372 -12.53456 -11.31226 -6.39600 -5.99694 -4.25054 -2.11010 0.45937 1.47294 3.05087 4.49346 5.31759 7.54817 8.75767 9.93460 10.14406 13.71594 15.07325 15.64210 -34.17527 -34.17279 -34.10972 -34.05444 -34.02091 -33.99290 -33.93189 -33.91587 -33.85189 -33.84694 -20.13546 -15.53371 -12.53456 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-33.84826 -18.07424 -18.07423 -12.18841 -12.18841 -8.15513 -8.15512 0.51896 0.51897 2.42988 2.42989 4.91923 4.91924 6.07850 6.07850 10.22147 10.24465 10.61044 11.02243 11.49641 11.94046 -34.16578 -34.16578 -34.12326 -34.05736 -34.05736 -33.92561 -33.92561 -33.92189 -33.85975 -33.85975 -19.87783 -16.78418 -10.46293 -10.46293 -8.93137 -4.96275 -4.96275 -1.91117 1.53929 1.74634 2.60510 2.60510 4.94890 4.94890 9.81333 13.20476 13.20850 13.85688 14.69647 14.84255 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.55635103 0.25463308 -0.01192792 -177.62810809 -170.84660657 -177.65472360 -170.84660294 BOSampleStepper::step: delta_e_int: 0.00000363 BOSampleStepper::step: delta_ehart: 0.00000591 -177.67714765 -170.84660298 BOSampleStepper::step: delta_e_int: 0.00000005 BOSampleStepper::step: delta_ehart: 0.00000591 -34.17526 -34.17277 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-8.93135 -4.96274 -4.96274 -1.91116 1.53931 1.74635 2.60511 2.60511 4.94890 4.94890 9.81334 13.20473 13.20617 13.85663 14.68689 14.74560 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration total_electronic_charge: 28.00000000 AndersonMixer: theta = -0.33600667 0.04680537 -0.01425658 -177.69555987 -170.84659898 -177.71705718 -170.84659542 BOSampleStepper::step: delta_e_int: 0.00000356 BOSampleStepper::step: delta_ehart: 0.00000184 -177.73580582 -170.84659532 BOSampleStepper::step: delta_e_int: 0.00000010 BOSampleStepper::step: delta_ehart: 0.00000184 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93459 10.14396 13.71545 15.13320 15.48430 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 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AndersonMixer: theta = -0.35245944 0.02948617 -0.00142842 -177.75184659 -170.84659653 -177.77097168 -170.84659649 BOSampleStepper::step: delta_e_int: 0.00000004 BOSampleStepper::step: delta_ehart: 0.00000001 -177.78780864 -170.84659651 BOSampleStepper::step: delta_e_int: 0.00000002 BOSampleStepper::step: delta_ehart: 0.00000001 -177.80213696 -170.84659652 BOSampleStepper::step: delta_e_int: 0.00000001 BOSampleStepper::step: delta_ehart: 0.00000001 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14394 13.71538 15.08867 15.38146 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71544 14.98004 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-33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71582 14.97553 15.39529 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71543 14.98888 15.41710 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14394 13.71562 14.99955 15.47302 -34.13956 -34.13956 -34.13956 -34.09882 -34.09882 -33.89111 -33.89111 -33.89111 -33.88579 -33.88579 -21.98481 -9.32076 -8.96112 -8.96112 -8.96112 -6.31192 -6.31192 -6.31192 -2.82175 1.77975 1.77975 2.01513 2.01513 2.01513 4.58699 15.93258 15.93267 15.93321 18.15137 20.26439 -34.17673 -34.17673 -34.09478 -34.09478 -33.99023 -33.99023 -33.93134 -33.93134 -33.84825 -33.84825 -18.07422 -18.07422 -12.18840 -12.18840 -8.15511 -8.15511 0.51898 0.51898 2.42990 2.42990 4.91924 4.91924 6.07850 6.07850 10.19927 10.22190 10.59592 10.87931 11.49626 11.86771 -34.16577 -34.16577 -34.12326 -34.05735 -34.05735 -33.92560 -33.92560 -33.92189 -33.85975 -33.85975 -19.87782 -16.78417 -10.46291 -10.46291 -8.93135 -4.96274 -4.96274 -1.91115 1.53931 1.74635 2.60511 2.60511 4.94890 4.94890 9.81333 13.20472 13.20492 13.85646 14.68021 14.69014 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 BOSampleStepper: end scf iteration total_electronic_charge: 28.00000000 178.18003221 0.00000000 -246.11330408 1.56651912 -83.55429616 -20.92554905 0.00000000 0.34749891 104.25691594 0.00000000 0.00000000 -170.84659797 1.33500000 1.33500000 1.33500000 0.00000000 0.00000000 0.00000000 0.00000002 0.00000002 0.00000002 -1.33500000 -1.33500000 -1.33500000 0.00000000 0.00000000 0.00000000 -0.00000001 -0.00000002 -0.00000001 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: 60 60 60 EnergyFunctional: vft->np012(): 216000 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: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.163500 0.147650 -0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.458800 0.311150 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.163500 0.311150 -0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.311150 0.458800 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.311150 -0.163500 0.147650 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 0.458800 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: -0.147650 0.163500 0.311150 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 0.311150 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.147650 -0.311150 -0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.311150 0.147650 0.458800 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6776x30 (3388x30 blocks) kpoint: 0.311150 -0.147650 0.163500 weight: 0.083333 sdcontext: 2x1 basis size: 6765 c dimensions: 6780x30 (3390x30 blocks) kpoint: 0.000000 0.000000 0.000000 weight: 0.000000 sdcontext: 2x1 basis size: 3368 c dimensions: 3378x30 (1689x30 blocks) kpoint: 0.500000 0.000000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 6782 c dimensions: 6782x30 (3391x30 blocks) kpoint: 0.500000 0.500000 0.500000 weight: 0.000000 sdcontext: 2x1 basis size: 6754 c dimensions: 6754x30 (3377x30 blocks) total_electronic_charge: 28.00000000 -177.81571490 -170.84659797 -170.84659797 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71537 15.07671 15.36455 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71542 14.97022 15.37088 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71561 14.85122 15.26691 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71567 15.05887 15.37075 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14394 13.71595 15.12498 16.43531 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71578 15.09320 15.60568 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71543 15.10104 15.53524 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71546 14.85808 15.26107 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 -11.31225 -6.39599 -5.99693 -4.25053 -2.11009 0.45938 1.47296 3.05089 4.49347 5.31760 7.54818 8.75768 9.93458 10.14393 13.71545 15.10676 15.72258 -34.17526 -34.17278 -34.10972 -34.05443 -34.02090 -33.99289 -33.93188 -33.91586 -33.85189 -33.84693 -20.13545 -15.53370 -12.53455 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-34.09478 -34.09478 -33.99023 -33.99023 -33.93134 -33.93134 -33.84825 -33.84825 -18.07422 -18.07422 -12.18840 -12.18840 -8.15511 -8.15511 0.51898 0.51898 2.42990 2.42990 4.91924 4.91924 6.07850 6.07850 10.19823 10.22040 10.59531 10.86671 11.49625 11.86071 -34.16577 -34.16577 -34.12326 -34.05735 -34.05735 -33.92560 -33.92560 -33.92189 -33.85975 -33.85975 -19.87782 -16.78417 -10.46291 -10.46291 -8.93135 -4.96274 -4.96274 -1.91115 1.53931 1.74635 2.60511 2.60511 4.94890 4.94890 9.81333 13.20472 13.20487 13.85645 14.67990 14.68756 Wavefunction entropy: 0.00000 Entropy contribution to free energy: -0.00000 total_electronic_charge: 28.00000000 0.39004436 0.39004436 0.39004436 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.47396691 -0.47396691 -0.47396691 0.00000000 0.00000000 0.00000000 0.00947431 0.00947431 0.00947431 -0.00000000 -0.00000000 -0.00000000 0.09033169 0.09033169 0.09033169 0.00000000 0.00000000 -0.00000000 -0.02160824 -0.02160824 -0.02160824 0.00000000 0.00000000 0.00000000 0.00432345 0.00432345 0.00432345 -0.00000000 0.00000000 -0.00000000 -0.00140134 -0.00140134 -0.00140134 0.00000000 0.00000000 0.00000000 178.18003176 0.00000000 -246.11330357 1.56651913 -83.55429626 -20.92554903 0.00000000 0.34749891 104.25691594 0.00000000 0.00000000 -170.84659797 1.33500000 1.33500000 1.33500000 0.00000000 0.00000000 0.00000000 0.00000002 0.00000002 0.00000002 -1.33500000 -1.33500000 -1.33500000 0.00000000 0.00000000 0.00000000 -0.00000004 -0.00000004 -0.00000004 7.551900 7.551900 7.551900 60.000 60.000 60.000 304.547 -41.22938828 -41.22938829 -41.22938830 0.00000088 0.00000081 0.00000078 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -41.22938828 -41.22938829 -41.22938830 0.00000088 0.00000081 0.00000078 [qbox] save gs.xml SampleWriter: write time: 4.362 s SampleWriter: file size: 206594526 SampleWriter: aggregate write rate: 45.17 MB/s [qbox] End of command stream 447.41 2013-08-26T23:23:54Z