============================ I qbox rel1_72_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://qboxcode.org I ============================ rel1_72_2 dirac rhou Linux compute-0-13.dirac-eth 2021-08-11T06:06:15Z MPIdata::comm: 28x4x1x1 compute-0-13.dirac-eth (0,0,0,0) compute-0-13.dirac-eth (1,0,0,0) compute-0-13.dirac-eth (2,0,0,0) compute-0-13.dirac-eth (3,0,0,0) compute-0-13.dirac-eth (4,0,0,0) compute-0-13.dirac-eth (5,0,0,0) compute-0-13.dirac-eth (6,0,0,0) compute-0-13.dirac-eth (7,0,0,0) compute-0-13.dirac-eth (8,0,0,0) compute-0-13.dirac-eth (9,0,0,0) compute-0-13.dirac-eth (10,0,0,0) compute-0-13.dirac-eth (11,0,0,0) compute-0-13.dirac-eth (12,0,0,0) compute-0-13.dirac-eth (13,0,0,0) compute-0-13.dirac-eth (14,0,0,0) compute-0-13.dirac-eth (15,0,0,0) compute-0-13.dirac-eth (16,0,0,0) compute-0-13.dirac-eth (17,0,0,0) compute-0-13.dirac-eth (18,0,0,0) compute-0-13.dirac-eth (19,0,0,0) compute-0-13.dirac-eth (20,0,0,0) compute-0-13.dirac-eth (21,0,0,0) compute-0-13.dirac-eth (22,0,0,0) compute-0-13.dirac-eth (23,0,0,0) compute-0-13.dirac-eth (24,0,0,0) compute-0-13.dirac-eth (25,0,0,0) compute-0-13.dirac-eth (26,0,0,0) compute-0-13.dirac-eth (27,0,0,0) compute-0-14.dirac-eth (0,1,0,0) compute-0-14.dirac-eth (1,1,0,0) compute-0-14.dirac-eth (2,1,0,0) compute-0-14.dirac-eth (3,1,0,0) compute-0-14.dirac-eth (4,1,0,0) compute-0-14.dirac-eth (5,1,0,0) compute-0-14.dirac-eth (6,1,0,0) compute-0-14.dirac-eth (7,1,0,0) compute-0-14.dirac-eth (8,1,0,0) compute-0-14.dirac-eth (9,1,0,0) compute-0-14.dirac-eth (10,1,0,0) compute-0-14.dirac-eth (11,1,0,0) compute-0-14.dirac-eth (12,1,0,0) compute-0-14.dirac-eth (13,1,0,0) compute-0-14.dirac-eth (14,1,0,0) compute-0-14.dirac-eth (15,1,0,0) compute-0-14.dirac-eth (16,1,0,0) compute-0-14.dirac-eth (17,1,0,0) compute-0-14.dirac-eth (18,1,0,0) compute-0-14.dirac-eth (19,1,0,0) compute-0-14.dirac-eth (20,1,0,0) compute-0-14.dirac-eth (21,1,0,0) compute-0-14.dirac-eth (22,1,0,0) compute-0-14.dirac-eth (23,1,0,0) compute-0-14.dirac-eth (24,1,0,0) compute-0-14.dirac-eth (25,1,0,0) compute-0-14.dirac-eth (26,1,0,0) compute-0-14.dirac-eth (27,1,0,0) compute-0-15.dirac-eth (0,2,0,0) compute-0-15.dirac-eth (1,2,0,0) compute-0-15.dirac-eth (2,2,0,0) compute-0-15.dirac-eth (3,2,0,0) compute-0-15.dirac-eth (4,2,0,0) compute-0-15.dirac-eth (5,2,0,0) compute-0-15.dirac-eth (6,2,0,0) compute-0-15.dirac-eth (7,2,0,0) compute-0-15.dirac-eth (8,2,0,0) compute-0-15.dirac-eth (9,2,0,0) compute-0-15.dirac-eth (10,2,0,0) compute-0-15.dirac-eth (11,2,0,0) compute-0-15.dirac-eth (12,2,0,0) compute-0-15.dirac-eth (13,2,0,0) compute-0-15.dirac-eth (14,2,0,0) compute-0-15.dirac-eth (15,2,0,0) compute-0-15.dirac-eth (16,2,0,0) compute-0-15.dirac-eth (17,2,0,0) compute-0-15.dirac-eth (18,2,0,0) compute-0-15.dirac-eth (19,2,0,0) compute-0-15.dirac-eth (20,2,0,0) compute-0-15.dirac-eth (21,2,0,0) compute-0-15.dirac-eth (22,2,0,0) compute-0-15.dirac-eth (23,2,0,0) compute-0-15.dirac-eth (24,2,0,0) compute-0-15.dirac-eth (25,2,0,0) compute-0-15.dirac-eth (26,2,0,0) compute-0-15.dirac-eth (27,2,0,0) compute-0-28.dirac-eth (0,3,0,0) compute-0-28.dirac-eth (1,3,0,0) compute-0-28.dirac-eth (2,3,0,0) compute-0-28.dirac-eth (3,3,0,0) compute-0-28.dirac-eth (4,3,0,0) compute-0-28.dirac-eth (5,3,0,0) compute-0-28.dirac-eth (6,3,0,0) compute-0-28.dirac-eth (7,3,0,0) compute-0-28.dirac-eth (8,3,0,0) compute-0-28.dirac-eth (9,3,0,0) compute-0-28.dirac-eth (10,3,0,0) compute-0-28.dirac-eth (11,3,0,0) compute-0-28.dirac-eth (12,3,0,0) compute-0-28.dirac-eth (13,3,0,0) compute-0-28.dirac-eth (14,3,0,0) compute-0-28.dirac-eth (15,3,0,0) compute-0-28.dirac-eth (16,3,0,0) compute-0-28.dirac-eth (17,3,0,0) compute-0-28.dirac-eth (18,3,0,0) compute-0-28.dirac-eth (19,3,0,0) compute-0-28.dirac-eth (20,3,0,0) compute-0-28.dirac-eth (21,3,0,0) compute-0-28.dirac-eth (22,3,0,0) compute-0-28.dirac-eth (23,3,0,0) compute-0-28.dirac-eth (24,3,0,0) compute-0-28.dirac-eth (25,3,0,0) compute-0-28.dirac-eth (26,3,0,0) compute-0-28.dirac-eth (27,3,0,0) 1 [qbox] set nrowmax 56 no such variable: nrowmax [qbox] rseed 1628661976 [qbox] species hydrogen ../D_HSCV_PBE-1.0.xml SpeciesCmd: defining species hydrogen as ../D_HSCV_PBE-1.0.xml Warning at file , line 0, char 0 Message: unable to open primary document entity '/share/nas2-data/rhou/scan-water/deepmd/test-pbe/species.xsd' species hydrogen: HSCV PBE Deuterium PSGen-1.6.0 pseudopotential: HSCV H xc=PBE Generated by PSGen-1.6.0 on 2009-02-15T02:24:50Z psgen arguments: -element H -xc PBE -smooth_v -bound l=0:rc=0.5 D 1 2.014 1 0 0 0 0 0.01 local potential rcps_ = 1.5 [qbox] species oxygen ../O_HSCV_PBE-1.0.xml SpeciesCmd: defining species oxygen as ../O_HSCV_PBE-1.0.xml Warning at file , line 0, char 0 Message: unable to open primary document entity '/share/nas2-data/rhou/scan-water/deepmd/test-pbe/species.xsd' species oxygen: PSGen-1.6.0 pseudopotential: HSCV O xc=PBE Generated by PSGen-1.6.0 on 2009-02-15T02:25:11Z psgen arguments: -element O -xc PBE -smooth_v -bound l=0:rc=0.8 -bound l=1:rc=0.8 O 8 15.9994 6 1 1 0 0 0.01 Kleinman-Bylander potential rcps_ = 1.5 [qbox] # [qbox] ## scf [qbox] set xc PBE [qbox] set ecut 85 [qbox] set wf_dyn PSDA [qbox] set ecutprec 5 [qbox] set scf_tol 0.00000001 [qbox] 1_set_cell.qbox [qbox][1_set_cell.qbox] set cell 23.4600000000 0.0 0.0 0.0 23.4600000000 0.0 0.0 0.0 23.4600000000 [qbox][1_set_cell.qbox] End of command stream [qbox] 1.qbox [qbox][1.qbox] atom O1 oxygen -30.33101645 36.26577523 -1.63241017 0.00050937 0.00024835 0.00028850 [qbox][1.qbox] atom O2 oxygen -4.83238953 8.40187242 -0.96981432 -0.00013492 -0.00010694 0.00028695 [qbox][1.qbox] atom O3 oxygen -48.63345578 -19.82162284 -6.12407269 0.00024225 0.00023151 -0.00011488 [qbox][1.qbox] atom O4 oxygen 5.86380754 17.61923003 -7.62805879 0.00030339 0.00009107 0.00011324 [qbox][1.qbox] atom O5 oxygen 20.06253604 -24.42246713 13.71754330 -0.00019665 0.00001637 -0.00013818 [qbox][1.qbox] atom O6 oxygen 39.48905767 25.22196052 -9.73097947 -0.00024666 -0.00007566 0.00025094 [qbox][1.qbox] atom O7 oxygen 5.14285946 20.94177610 -15.88706397 -0.00007139 0.00028679 0.00046936 [qbox][1.qbox] atom O8 oxygen -10.08506672 -7.93941740 14.76068849 -0.00020898 0.00039907 0.00023502 [qbox][1.qbox] atom O9 oxygen 11.71808806 8.58084528 11.28862608 0.00010742 0.00010942 0.00005051 [qbox][1.qbox] atom O10 oxygen 12.34642889 -9.77529700 1.56331516 0.00011787 0.00015482 0.00009422 [qbox][1.qbox] atom O11 oxygen 11.16389147 4.73326521 3.15889556 0.00010944 0.00017527 0.00013282 [qbox][1.qbox] atom O12 oxygen -11.65938409 26.34728534 -3.01517786 0.00021218 -0.00019993 -0.00018281 [qbox][1.qbox] atom O13 oxygen 8.62643681 18.95337551 -2.65568728 0.00008300 0.00021706 -0.00022409 [qbox][1.qbox] atom O14 oxygen 2.68218496 15.60488600 -2.70026601 -0.00010835 -0.00009936 -0.00024360 [qbox][1.qbox] atom O15 oxygen 10.13739441 -6.64555216 5.28771920 -0.00029487 0.00003028 0.00037599 [qbox][1.qbox] atom O16 oxygen -4.35871207 -29.45443402 -9.84469760 0.00025073 -0.00014899 0.00002523 [qbox][1.qbox] atom O17 oxygen 18.60818774 7.08129319 3.68106256 0.00028433 0.00018299 0.00006622 [qbox][1.qbox] atom O18 oxygen -0.32052811 -5.88699170 7.75079699 -0.00000925 0.00002970 0.00003976 [qbox][1.qbox] atom O19 oxygen 20.77403546 25.60435458 -18.96810485 0.00030493 -0.00005309 -0.00008646 [qbox][1.qbox] atom O20 oxygen 4.78406980 5.97179641 -4.92046504 0.00016115 -0.00018442 -0.00010224 [qbox][1.qbox] atom O21 oxygen -10.90527578 -1.21545677 11.82559396 -0.00005176 -0.00000291 0.00006189 [qbox][1.qbox] atom O22 oxygen 11.80736381 20.33379258 -6.83104796 -0.00008091 0.00008458 0.00010039 [qbox][1.qbox] atom O23 oxygen -23.08594516 8.29586686 -1.37316608 0.00023520 -0.00003743 -0.00004976 [qbox][1.qbox] atom O24 oxygen -2.85173814 -7.56643544 -0.42981391 0.00001465 0.00029433 -0.00012846 [qbox][1.qbox] atom O25 oxygen -21.11207138 1.18927850 3.01043259 -0.00033631 0.00001524 -0.00018412 [qbox][1.qbox] atom O26 oxygen 4.40435837 -12.45977423 -13.98346018 -0.00001353 0.00020582 -0.00017392 [qbox][1.qbox] atom O27 oxygen 8.71229714 13.83494718 21.22025294 -0.00002994 -0.00023426 -0.00004207 [qbox][1.qbox] atom O28 oxygen -34.38486543 22.07201653 22.92484799 -0.00005652 0.00006465 -0.00020173 [qbox][1.qbox] atom O29 oxygen 16.43369113 -11.30752689 -6.71877006 -0.00010463 -0.00005573 -0.00027750 [qbox][1.qbox] atom O30 oxygen 19.51227185 24.50391049 -1.09884100 0.00006911 -0.00000172 0.00009374 [qbox][1.qbox] atom O31 oxygen 20.81133618 -11.94566097 14.13700995 0.00009946 -0.00028294 0.00012952 [qbox][1.qbox] atom O32 oxygen 20.13839790 -5.29147572 18.51287641 -0.00014517 -0.00023765 0.00019959 [qbox][1.qbox] atom O33 oxygen 18.83725381 -26.71325731 6.82255275 0.00016707 0.00034141 -0.00003338 [qbox][1.qbox] atom O34 oxygen -29.34749205 19.98401246 -21.97640596 -0.00030975 0.00012296 0.00021474 [qbox][1.qbox] atom O35 oxygen 8.88856774 -7.39921059 -11.20454584 -0.00017688 -0.00024652 -0.00014880 [qbox][1.qbox] atom O36 oxygen 16.62822801 -1.16178405 -5.08266093 -0.00027114 -0.00014223 -0.00013927 [qbox][1.qbox] atom O37 oxygen 5.79440352 -12.66796457 -5.12334341 0.00028482 -0.00017999 0.00015666 [qbox][1.qbox] atom O38 oxygen 15.28747226 -16.24117758 14.85157343 0.00010484 -0.00021680 -0.00012007 [qbox][1.qbox] atom O39 oxygen 0.96236030 -11.58605809 17.54050646 -0.00007363 -0.00024742 -0.00022493 [qbox][1.qbox] atom O40 oxygen 7.52103468 -12.21511589 -10.10682095 0.00010459 0.00004256 0.00020985 [qbox][1.qbox] atom O41 oxygen 4.37418280 21.99687498 -3.83461493 0.00005690 0.00001231 -0.00001453 [qbox][1.qbox] atom O42 oxygen 17.07105733 28.20828602 19.28267702 0.00005993 0.00021407 0.00018873 [qbox][1.qbox] atom O43 oxygen 1.38145647 -3.59973119 -7.56442706 -0.00018936 0.00022553 -0.00006656 [qbox][1.qbox] atom O44 oxygen -19.20237695 5.18977181 -17.34708834 -0.00012052 -0.00030524 -0.00028875 [qbox][1.qbox] atom O45 oxygen 2.19573451 -8.15596911 11.94612752 -0.00015767 -0.00010437 0.00011361 [qbox][1.qbox] atom O46 oxygen 0.02946915 22.51091251 56.85232596 0.00005982 0.00006748 0.00034955 [qbox][1.qbox] atom O47 oxygen -21.82262627 2.43246167 -1.95097753 0.00014197 -0.00008467 0.00012103 [qbox][1.qbox] atom O48 oxygen -46.60397013 -8.53730133 3.22238705 0.00011571 0.00011071 0.00022448 [qbox][1.qbox] atom O49 oxygen -9.32526231 11.90118626 -15.17996417 -0.00007156 0.00017634 -0.00017482 [qbox][1.qbox] atom O50 oxygen -15.27660894 24.38476412 10.93372624 -0.00000164 -0.00013114 -0.00019209 [qbox][1.qbox] atom O51 oxygen -15.08131486 -17.20974821 -0.68234281 -0.00025012 0.00001275 -0.00016150 [qbox][1.qbox] atom O52 oxygen 4.38864898 8.35391064 25.61192966 -0.00007618 -0.00018200 0.00014222 [qbox][1.qbox] atom O53 oxygen -8.57145656 -5.63109947 9.56597064 0.00026833 -0.00023433 0.00011371 [qbox][1.qbox] atom O54 oxygen 13.95677005 8.79556143 4.16964892 -0.00013518 -0.00014705 -0.00025688 [qbox][1.qbox] atom O55 oxygen 29.30869265 -31.45169781 -16.02228412 0.00003825 0.00013313 -0.00040736 [qbox][1.qbox] atom O56 oxygen 6.18476585 -2.29922219 2.07488392 -0.00018215 0.00005151 -0.00024843 [qbox][1.qbox] atom O57 oxygen -3.25316291 -17.18321015 -10.39587636 0.00005678 -0.00024517 0.00013843 [qbox][1.qbox] atom O58 oxygen -16.72630236 1.87845658 -30.31675082 -0.00035274 -0.00020944 -0.00003846 [qbox][1.qbox] atom O59 oxygen 5.64473654 -9.70754437 2.52600621 -0.00015186 -0.00001342 -0.00005098 [qbox][1.qbox] atom O60 oxygen 11.91733315 -1.22020030 -19.12868158 -0.00005635 -0.00026843 0.00005939 [qbox][1.qbox] atom O61 oxygen 0.08722636 -39.46077220 8.99218110 -0.00015010 0.00011640 -0.00014063 [qbox][1.qbox] atom O62 oxygen -1.85180877 10.77829354 -17.93811835 0.00007859 0.00025223 -0.00003702 [qbox][1.qbox] atom O63 oxygen 19.21152498 13.27868560 -37.59480149 -0.00026029 0.00006712 -0.00006888 [qbox][1.qbox] atom O64 oxygen -14.25566604 -17.93723633 8.20508203 0.00004454 0.00000289 0.00012576 [qbox][1.qbox] atom H1 hydrogen -30.68674176 36.62277109 -3.44204687 0.00024661 -0.00092889 -0.00006570 [qbox][1.qbox] atom H2 hydrogen -31.73923435 36.90629666 -0.61859254 0.00102719 0.00023324 0.00029949 [qbox][1.qbox] atom H3 hydrogen -5.80472763 9.92939531 -1.35007628 -0.00029069 0.00026897 0.00081730 [qbox][1.qbox] atom H4 hydrogen -5.31380821 8.26222998 0.87097205 -0.00028670 -0.00015036 -0.00018645 [qbox][1.qbox] atom H5 hydrogen -50.31097721 -19.49929045 -5.21891713 -0.00004732 0.00001406 -0.00008623 [qbox][1.qbox] atom H6 hydrogen -48.83081121 -21.41993100 -6.92550316 -0.00050074 -0.00056172 0.00009670 [qbox][1.qbox] atom H7 hydrogen 4.04903979 17.97689560 -7.26550774 0.00079499 -0.00035509 -0.00105716 [qbox][1.qbox] atom H8 hydrogen 6.59310648 17.82316504 -6.02778073 -0.00066687 0.00010763 0.00023149 [qbox][1.qbox] atom H9 hydrogen 18.72567460 -23.16265057 13.43960929 0.00031482 -0.00052415 -0.00099711 [qbox][1.qbox] atom H10 hydrogen 20.99491402 -24.25585966 12.03121319 0.00023993 0.00027348 -0.00011247 [qbox][1.qbox] atom H11 hydrogen 38.07640965 24.51033618 -10.77409245 -0.00104766 0.00030029 0.00005535 [qbox][1.qbox] atom H12 hydrogen 38.85821403 26.87039211 -9.43905482 0.00057621 -0.00072958 0.00075542 [qbox][1.qbox] atom H13 hydrogen 4.15205465 21.64152504 -17.28749981 -0.00069946 0.00029996 -0.00005035 [qbox][1.qbox] atom H14 hydrogen 6.33739748 22.18492053 -15.37442998 -0.00093093 -0.00001424 -0.00047759 [qbox][1.qbox] atom H15 hydrogen -11.40281941 -8.85720299 13.88272312 0.00015681 -0.00009979 -0.00019426 [qbox][1.qbox] atom H16 hydrogen -11.14132104 -6.73983393 15.61826910 -0.00001461 0.00042631 -0.00011360 [qbox][1.qbox] atom H17 hydrogen 10.44098593 8.26702517 10.02234764 0.00080082 0.00019937 0.00017069 [qbox][1.qbox] atom H18 hydrogen 10.95041295 9.74188468 12.42141457 0.00048975 -0.00065329 0.00003292 [qbox][1.qbox] atom H19 hydrogen 12.53646269 -11.43403368 2.39030614 0.00020598 -0.00046115 -0.00046192 [qbox][1.qbox] atom H20 hydrogen 11.51949995 -8.54614651 2.69508884 0.00052076 0.00053380 -0.00100286 [qbox][1.qbox] atom H21 hydrogen 9.97729001 5.07401532 1.76205759 0.00019512 0.00018150 -0.00045884 [qbox][1.qbox] atom H22 hydrogen 11.19425946 2.89804282 3.64091728 0.00009176 -0.00027758 -0.00056388 [qbox][1.qbox] atom H23 hydrogen -9.87959404 26.37212557 -3.63660634 0.00071628 0.00070952 -0.00020302 [qbox][1.qbox] atom H24 hydrogen -11.68770668 27.94661943 -2.18782733 0.00028973 0.00026441 0.00006453 [qbox][1.qbox] atom H25 hydrogen 9.66913155 19.57216454 -1.14961072 0.00041475 0.00085569 0.00069264 [qbox][1.qbox] atom H26 hydrogen 7.05309980 19.89031472 -2.30198450 0.00048332 -0.00008795 -0.00004472 [qbox][1.qbox] atom H27 hydrogen 3.40901105 14.07726112 -1.99013023 -0.00026323 -0.00012424 0.00037182 [qbox][1.qbox] atom H28 hydrogen 1.21020628 15.92957026 -1.58933930 0.00000927 -0.00027570 -0.00041665 [qbox][1.qbox] atom H29 hydrogen 9.07377259 -6.99455916 6.67809359 0.00133710 -0.00018427 0.00072021 [qbox][1.qbox] atom H30 hydrogen 10.04441923 -4.74392687 5.16715201 -0.00022213 -0.00010226 -0.00026145 [qbox][1.qbox] atom H31 hydrogen -4.26632330 -27.62475110 -9.68649335 -0.00018520 -0.00129483 0.00003346 [qbox][1.qbox] atom H32 hydrogen -5.84102411 -29.89175924 -10.92968996 -0.00068694 -0.00006968 0.00032935 [qbox][1.qbox] atom H33 hydrogen 19.64696915 8.50035445 4.30460102 0.00040785 0.00051035 -0.00035519 [qbox][1.qbox] atom H34 hydrogen 19.76906035 5.63287188 3.95262641 0.00083034 0.00059107 0.00029237 [qbox][1.qbox] atom H35 hydrogen 0.26802328 -6.96266273 9.12056040 0.00098994 0.00046704 0.00048755 [qbox][1.qbox] atom H36 hydrogen 0.14049158 -7.15809730 6.49904056 -0.00012741 0.00004972 -0.00065854 [qbox][1.qbox] atom H37 hydrogen 20.34703714 24.36423496 -17.66501884 0.00012741 0.00082828 0.00087218 [qbox][1.qbox] atom H38 hydrogen 22.44213361 25.16560115 -19.39295828 -0.00043006 0.00021825 0.00033990 [qbox][1.qbox] atom H39 hydrogen 3.56900651 5.40676511 -3.58751501 -0.00063261 0.00043569 -0.00003157 [qbox][1.qbox] atom H40 hydrogen 4.87300697 7.83207654 -5.08471812 -0.00044593 -0.00009290 -0.00044882 [qbox][1.qbox] atom H41 hydrogen -12.56356192 -0.50327367 11.20705089 0.00100695 0.00000410 0.00009539 [qbox][1.qbox] atom H42 hydrogen -11.40215482 -1.76646326 13.61965217 0.00085844 -0.00058368 -0.00122519 [qbox][1.qbox] atom H43 hydrogen 13.31832063 21.10354084 -6.08215513 0.00004208 0.00115435 -0.00012511 [qbox][1.qbox] atom H44 hydrogen 10.55124774 20.20738168 -5.41164549 -0.00037369 0.00004553 0.00062705 [qbox][1.qbox] atom H45 hydrogen -22.58723134 8.99772216 -3.11456178 0.00072709 0.00023268 -0.00027543 [qbox][1.qbox] atom H46 hydrogen -24.92298894 8.10836661 -1.25009866 -0.00043473 0.00103032 -0.00068825 [qbox][1.qbox] atom H47 hydrogen -2.99659739 -6.72295893 -2.11123294 -0.00027343 0.00027553 -0.00014361 [qbox][1.qbox] atom H48 hydrogen -4.13637970 -8.90802365 -0.34281485 0.00014041 0.00016958 0.00006397 [qbox][1.qbox] atom H49 hydrogen -21.40155825 1.67347406 1.22493434 0.00013011 0.00044569 -0.00033301 [qbox][1.qbox] atom H50 hydrogen -20.43474991 2.67092402 3.73764020 0.00030569 -0.00024008 0.00030201 [qbox][1.qbox] atom H51 hydrogen 3.15289051 -13.77894320 -13.99743839 0.00022073 -0.00051782 0.00088679 [qbox][1.qbox] atom H52 hydrogen 5.48102049 -12.65840174 -12.39642124 0.00115135 -0.00020002 0.00097266 [qbox][1.qbox] atom H53 hydrogen 8.74205235 15.55800843 20.72050125 -0.00074555 0.00014040 -0.00087400 [qbox][1.qbox] atom H54 hydrogen 10.13237206 13.47117377 22.48371259 0.00082663 -0.00002651 0.00035299 [qbox][1.qbox] atom H55 hydrogen -32.63364612 21.46267047 23.00744343 0.00048010 -0.00039511 -0.00039635 [qbox][1.qbox] atom H56 hydrogen -34.55143540 23.84966775 22.19995591 0.00070434 -0.00015439 -0.00015158 [qbox][1.qbox] atom H57 hydrogen 16.00768204 -12.92209899 -7.42063019 -0.00053797 0.00132907 -0.00004641 [qbox][1.qbox] atom H58 hydrogen 15.46284166 -10.03644169 -7.55151403 -0.00000933 -0.00005459 0.00055854 [qbox][1.qbox] atom H59 hydrogen 19.65070782 23.95683024 0.69871583 -0.00040467 0.00007177 0.00038020 [qbox][1.qbox] atom H60 hydrogen 20.30443023 26.09269893 -1.38221060 -0.00077445 0.00003216 -0.00096149 [qbox][1.qbox] atom H61 hydrogen 20.61592824 -10.80668231 12.63687430 0.00022948 -0.00074046 0.00081499 [qbox][1.qbox] atom H62 hydrogen 19.37073627 -11.67790036 15.28261910 0.00063611 0.00055842 0.00016860 [qbox][1.qbox] atom H63 hydrogen 19.78884026 -6.08303363 16.85159386 -0.00052765 -0.00056942 0.00009734 [qbox][1.qbox] atom H64 hydrogen 18.80947808 -4.11821398 18.79920187 0.00061017 -0.00015138 -0.00054576 [qbox][1.qbox] atom H65 hydrogen 17.49341846 -27.42482497 7.84335191 0.00016474 0.00012143 0.00080379 [qbox][1.qbox] atom H66 hydrogen 20.37733179 -27.62211295 7.17499523 0.00108146 0.00006228 0.00090150 [qbox][1.qbox] atom H67 hydrogen -28.70904982 19.95047495 -20.18533288 -0.00005137 -0.00020087 -0.00054622 [qbox][1.qbox] atom H68 hydrogen -28.22588583 18.60774558 -22.66014084 -0.00029465 -0.00029406 0.00041691 [qbox][1.qbox] atom H69 hydrogen 7.77529570 -7.18253666 -12.65500245 0.00036622 -0.00021615 0.00036835 [qbox][1.qbox] atom H70 hydrogen 7.93551422 -6.48966525 -9.97032134 -0.00087416 -0.00018364 0.00023658 [qbox][1.qbox] atom H71 hydrogen 16.77051523 -0.10005587 -6.59543823 -0.00049863 -0.00037376 -0.00111264 [qbox][1.qbox] atom H72 hydrogen 17.54063281 -0.18584863 -3.77842166 0.00108087 0.00046363 -0.00027623 [qbox][1.qbox] atom H73 hydrogen 4.34061357 -11.90472545 -5.86770816 -0.00000962 -0.00038960 -0.00029464 [qbox][1.qbox] atom H74 hydrogen 6.82457950 -11.37466536 -4.27462104 0.00051074 0.00079145 0.00044032 [qbox][1.qbox] atom H75 hydrogen 17.00467334 -16.31515178 14.30884143 0.00030396 -0.00099282 -0.00041594 [qbox][1.qbox] atom H76 hydrogen 14.12927635 -16.01266732 13.38511966 -0.00161816 0.00091119 0.00103602 [qbox][1.qbox] atom H77 hydrogen -0.09615226 -11.15566245 16.09716381 0.00017443 0.00024311 0.00063655 [qbox][1.qbox] atom H78 hydrogen 0.93221185 -9.99685147 18.59835376 0.00026040 -0.00073370 0.00051919 [qbox][1.qbox] atom H79 hydrogen 8.03860533 -10.34757141 -10.40892698 -0.00139922 -0.00065186 -0.00028429 [qbox][1.qbox] atom H80 hydrogen 7.37322987 -12.18278127 -8.19347470 -0.00044922 0.00085722 -0.00031903 [qbox][1.qbox] atom H81 hydrogen 5.82586474 22.91974091 -4.69160938 -0.00092731 -0.00064539 -0.00087051 [qbox][1.qbox] atom H82 hydrogen 3.36057673 21.40186765 -5.27698379 0.00035254 -0.00042908 -0.00008684 [qbox][1.qbox] atom H83 hydrogen 16.25751925 28.86075397 17.75378316 0.00001306 -0.00084081 -0.00069803 [qbox][1.qbox] atom H84 hydrogen 17.50159361 29.80896424 20.28189029 0.00094705 -0.00066458 -0.00001233 [qbox][1.qbox] atom H85 hydrogen 0.92127919 -2.65645031 -9.00181696 -0.00123821 -0.00042227 -0.00068606 [qbox][1.qbox] atom H86 hydrogen -0.30520207 -4.03795363 -6.72796791 0.00024416 0.00046780 0.00050026 [qbox][1.qbox] atom H87 hydrogen -19.07470209 6.36011550 -18.85797689 0.00047412 -0.00018809 -0.00013875 [qbox][1.qbox] atom H88 hydrogen -20.45837920 5.88788899 -16.33189035 -0.00015390 0.00008365 -0.00046776 [qbox][1.qbox] atom H89 hydrogen 1.66281327 -7.59403990 13.63248718 -0.00052050 0.00000164 0.00033477 [qbox][1.qbox] atom H90 hydrogen 3.00254981 -9.76663909 12.36364601 -0.00059001 -0.00015069 -0.00126010 [qbox][1.qbox] atom H91 hydrogen 1.02333795 23.96927191 56.06092751 -0.00033377 -0.00061966 -0.00032692 [qbox][1.qbox] atom H92 hydrogen 0.83806861 21.10559263 56.00213698 -0.00041354 -0.00018492 -0.00063604 [qbox][1.qbox] atom H93 hydrogen -20.90494490 0.98167993 -2.75351121 0.00005273 0.00139689 0.00074404 [qbox][1.qbox] atom H94 hydrogen -22.88792748 2.94263568 -3.49914595 0.00004911 -0.00037165 0.00001759 [qbox][1.qbox] atom H95 hydrogen -47.57053622 -7.96317430 1.73368586 0.00041082 0.00064139 0.00034171 [qbox][1.qbox] atom H96 hydrogen -44.58343282 -8.52462731 3.06066039 -0.00121088 -0.00050324 -0.00027822 [qbox][1.qbox] atom H97 hydrogen -10.14691873 10.60288529 -14.16297488 0.00035837 -0.00025931 -0.00005310 [qbox][1.qbox] atom H98 hydrogen -9.75421843 11.28043551 -16.92078503 0.00109297 0.00046545 0.00033376 [qbox][1.qbox] atom H99 hydrogen -15.98346402 24.46059271 12.70294290 -0.00105093 0.00002200 0.00093295 [qbox][1.qbox] atom H100 hydrogen -14.85411762 26.18292728 10.43954032 -0.00026596 0.00007652 -0.00064044 [qbox][1.qbox] atom H101 hydrogen -16.41104593 -16.16095199 0.11749445 -0.00025551 0.00014294 0.00054022 [qbox][1.qbox] atom H102 hydrogen -16.02758084 -17.60923512 -2.34244050 0.00057163 -0.00005004 -0.00029770 [qbox][1.qbox] atom H103 hydrogen 2.95160904 8.30715618 24.60420570 -0.00015292 -0.00016936 -0.00000653 [qbox][1.qbox] atom H104 hydrogen 4.99263272 10.19323781 26.01790970 0.00086993 -0.00062741 0.00066255 [qbox][1.qbox] atom H105 hydrogen -9.89635371 -4.63239142 10.48583564 -0.00063895 0.00057666 0.00004828 [qbox][1.qbox] atom H106 hydrogen -9.25969644 -7.06919302 8.90931843 0.00044528 -0.00045936 0.00014861 [qbox][1.qbox] atom H107 hydrogen 12.94877265 7.24836732 3.94487455 -0.00066467 0.00050056 0.00004270 [qbox][1.qbox] atom H108 hydrogen 15.63846191 8.00491866 4.20849490 -0.00033081 0.00000317 0.00045816 [qbox][1.qbox] atom H109 hydrogen 28.37639748 -29.92047681 -15.81743514 -0.00010971 -0.00001742 0.00009996 [qbox][1.qbox] atom H110 hydrogen 28.37481517 -32.95254315 -15.28121239 -0.00014302 -0.00007080 0.00076265 [qbox][1.qbox] atom H111 hydrogen 4.62673267 -1.33018774 1.87429166 0.00018021 -0.00013940 -0.00032315 [qbox][1.qbox] atom H112 hydrogen 7.40549867 -1.12459459 2.69276046 0.00017766 0.00010775 -0.00031168 [qbox][1.qbox] atom H113 hydrogen -2.14914550 -17.63306510 -8.96660907 -0.00008242 -0.00020175 -0.00048183 [qbox][1.qbox] atom H114 hydrogen -3.08096440 -15.32697289 -10.31456095 -0.00048556 -0.00027804 0.00009972 [qbox][1.qbox] atom H115 hydrogen -15.15228956 2.36198361 -29.45467668 0.00034406 0.00040644 -0.00107139 [qbox][1.qbox] atom H116 hydrogen -17.79153637 3.37537456 -29.95742380 -0.00056363 0.00025951 0.00029137 [qbox][1.qbox] atom H117 hydrogen 6.55791790 -8.74493805 3.76674474 -0.00028551 0.00032635 -0.00019462 [qbox][1.qbox] atom H118 hydrogen 6.30412021 -8.98664295 1.02982396 0.00140890 -0.00024088 0.00000879 [qbox][1.qbox] atom H119 hydrogen 12.43985277 -1.19527787 -20.96168106 -0.00020155 0.00007689 0.00033345 [qbox][1.qbox] atom H120 hydrogen 13.34168539 -2.19248817 -18.48523430 -0.00120470 0.00046139 -0.00015644 [qbox][1.qbox] atom H121 hydrogen -1.30308704 -40.06006621 10.04191010 -0.00037061 0.00074489 0.00025288 [qbox][1.qbox] atom H122 hydrogen -0.75735112 -38.11165245 8.03220462 -0.00031147 -0.00071566 -0.00049851 [qbox][1.qbox] atom H123 hydrogen -1.06704499 12.00073952 -19.08618263 0.00027998 -0.00081208 0.00008774 [qbox][1.qbox] atom H124 hydrogen -2.89708841 11.93715789 -16.91580400 -0.00005049 -0.00031597 0.00001088 [qbox][1.qbox] atom H125 hydrogen 19.36762287 15.05909491 -37.76399634 0.00007888 -0.00079273 0.00026212 [qbox][1.qbox] atom H126 hydrogen 17.27619344 12.74576339 -37.84510977 0.00033380 0.00048295 0.00041062 [qbox][1.qbox] atom H127 hydrogen -13.31715267 -18.31935833 6.59272820 0.00071250 0.00024965 -0.00019726 [qbox][1.qbox] atom H128 hydrogen -16.10596927 -18.03944087 7.63424965 -0.00026469 -0.00022873 0.00022934 [qbox][1.qbox] End of command stream [qbox] randomize_wf [qbox] #randomize_v 1400 [qbox] run 0 3000 EnergyFunctional: 144 144 144 EnergyFunctional: vft->np012(): 2985984 reciprocal lattice vectors 0.267825 0.000000 0.000000 0.000000 0.267825 0.000000 0.000000 0.000000 0.267825 sdcontext: 28x4 basis size: 85355 c dimensions: 86268x256 (3081x64 blocks) 0 512.00000000 5845.13822263 11434.33164136 512.96306729 1310.58392423 2362.22510619 512.05157048 -19.75891316 -358.94764793 511.99999999 -148.37756300 -632.06037586 512.00000000 -172.99111215 -747.19861330 512.00000000 -201.49354244 -831.20105673 512.00000000 -203.56846636 -894.25042379 512.00000000 -207.71801116 -942.05197553 512.00000000 -201.48474177 -976.69770303 512.00000000 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