5c1ae41e-2282-11ef-8a4e-44a84212bccc ============================ I qbox rel1_76_4 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_76_4 elegie_mvapich2 fgygi Linux compute-0-7.local 2024-06-04T14:54:35Z MPIdata::comm: 64x2x1x1 compute-0-7.local (0,0,0,0) compute-0-7.local (1,0,0,0) compute-0-7.local (2,0,0,0) compute-0-7.local (3,0,0,0) compute-0-7.local (4,0,0,0) compute-0-7.local (5,0,0,0) compute-0-7.local (6,0,0,0) compute-0-7.local (7,0,0,0) compute-0-7.local (8,0,0,0) compute-0-7.local (9,0,0,0) compute-0-7.local (10,0,0,0) compute-0-7.local (11,0,0,0) compute-0-7.local (12,0,0,0) compute-0-7.local (13,0,0,0) compute-0-7.local (14,0,0,0) compute-0-7.local (15,0,0,0) compute-0-3.local (16,0,0,0) compute-0-3.local (17,0,0,0) compute-0-3.local (18,0,0,0) compute-0-3.local (19,0,0,0) compute-0-3.local (20,0,0,0) compute-0-3.local (21,0,0,0) compute-0-3.local (22,0,0,0) compute-0-3.local (23,0,0,0) compute-0-3.local (24,0,0,0) compute-0-3.local (25,0,0,0) compute-0-3.local (26,0,0,0) compute-0-3.local (27,0,0,0) compute-0-3.local (28,0,0,0) compute-0-3.local (29,0,0,0) compute-0-3.local (30,0,0,0) compute-0-3.local (31,0,0,0) compute-0-9.local (32,0,0,0) compute-0-9.local (33,0,0,0) compute-0-9.local (34,0,0,0) compute-0-9.local (35,0,0,0) compute-0-9.local (36,0,0,0) compute-0-9.local (37,0,0,0) compute-0-9.local (38,0,0,0) compute-0-9.local (39,0,0,0) compute-0-9.local (40,0,0,0) compute-0-9.local (41,0,0,0) compute-0-9.local (42,0,0,0) compute-0-9.local (43,0,0,0) compute-0-9.local (44,0,0,0) compute-0-9.local (45,0,0,0) compute-0-9.local (46,0,0,0) compute-0-9.local (47,0,0,0) compute-0-12.local (48,0,0,0) compute-0-12.local (49,0,0,0) compute-0-12.local (50,0,0,0) compute-0-12.local (51,0,0,0) compute-0-12.local (52,0,0,0) compute-0-12.local (53,0,0,0) compute-0-12.local (54,0,0,0) compute-0-12.local (55,0,0,0) compute-0-12.local (56,0,0,0) compute-0-12.local (57,0,0,0) compute-0-12.local (58,0,0,0) compute-0-12.local (59,0,0,0) compute-0-12.local (60,0,0,0) compute-0-12.local (61,0,0,0) compute-0-12.local (62,0,0,0) compute-0-12.local (63,0,0,0) compute-0-10.local (0,1,0,0) compute-0-10.local (1,1,0,0) compute-0-10.local (2,1,0,0) compute-0-10.local (3,1,0,0) compute-0-10.local (4,1,0,0) compute-0-10.local (5,1,0,0) compute-0-10.local (6,1,0,0) compute-0-10.local (7,1,0,0) compute-0-10.local (8,1,0,0) compute-0-10.local (9,1,0,0) compute-0-10.local (10,1,0,0) compute-0-10.local (11,1,0,0) compute-0-10.local (12,1,0,0) compute-0-10.local (13,1,0,0) compute-0-10.local (14,1,0,0) compute-0-10.local (15,1,0,0) compute-0-4.local (16,1,0,0) compute-0-4.local (17,1,0,0) compute-0-4.local (18,1,0,0) compute-0-4.local (19,1,0,0) compute-0-4.local (20,1,0,0) compute-0-4.local (21,1,0,0) compute-0-4.local (22,1,0,0) compute-0-4.local (23,1,0,0) compute-0-4.local (24,1,0,0) compute-0-4.local (25,1,0,0) compute-0-4.local (26,1,0,0) compute-0-4.local (27,1,0,0) compute-0-4.local (28,1,0,0) compute-0-4.local (29,1,0,0) compute-0-4.local (30,1,0,0) compute-0-4.local (31,1,0,0) compute-0-0.local (32,1,0,0) compute-0-0.local (33,1,0,0) compute-0-0.local (34,1,0,0) compute-0-0.local (35,1,0,0) compute-0-0.local (36,1,0,0) compute-0-0.local (37,1,0,0) compute-0-0.local (38,1,0,0) compute-0-0.local (39,1,0,0) compute-0-0.local (40,1,0,0) compute-0-0.local (41,1,0,0) compute-0-0.local (42,1,0,0) compute-0-0.local (43,1,0,0) compute-0-0.local (44,1,0,0) compute-0-0.local (45,1,0,0) compute-0-0.local (46,1,0,0) compute-0-0.local (47,1,0,0) compute-0-6.local (48,1,0,0) compute-0-6.local (49,1,0,0) compute-0-6.local (50,1,0,0) compute-0-6.local (51,1,0,0) compute-0-6.local (52,1,0,0) compute-0-6.local (53,1,0,0) compute-0-6.local (54,1,0,0) compute-0-6.local (55,1,0,0) compute-0-6.local (56,1,0,0) compute-0-6.local (57,1,0,0) compute-0-6.local (58,1,0,0) compute-0-6.local (59,1,0,0) compute-0-6.local (60,1,0,0) compute-0-6.local (61,1,0,0) compute-0-6.local (62,1,0,0) compute-0-6.local (63,1,0,0) 1 [qbox] # Frame 0 polarizability [qbox] h2o64.i [qbox][h2o64.i] # H2O64 - from PBE400-s0000-md120.xml [qbox][h2o64.i] set cell 23.46000000 0.00000000 0.00000000 0.00000000 23.46000000 0.00000000 0.00000000 0.00000000 23.46000000 [qbox][h2o64.i] 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 '/home/fgygi/sim/h2o64/ir/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 15.99940000 6 1 1 0 0.00000000 0.01000000 Kleinman-Bylander potential rcps_ = 1.50000000 [qbox][h2o64.i] 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 '/home/fgygi/sim/h2o64/ir/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 2.01400000 1 0 0 0 0.00000000 0.01000000 local potential rcps_ = 1.50000000 [qbox][h2o64.i] atom O1 oxygen -6.48337908 6.01757097 12.37774040 -0.00018626 -0.00020031 0.00028804 [qbox][h2o64.i] atom O2 oxygen 23.13620027 2.61155301 25.49658173 -0.00000852 0.00006359 -0.00023066 [qbox][h2o64.i] atom O3 oxygen -28.79530384 23.73288427 -33.09468503 -0.00018165 0.00012688 -0.00011929 [qbox][h2o64.i] atom O4 oxygen 13.16352729 -9.21037044 -0.60382285 0.00007618 -0.00022711 0.00007599 [qbox][h2o64.i] atom O5 oxygen 6.66609866 -22.47163884 -5.68002479 0.00027201 -0.00000949 -0.00049678 [qbox][h2o64.i] atom O6 oxygen 8.01875291 16.93359926 5.23223206 0.00009179 -0.00023123 0.00036264 [qbox][h2o64.i] atom O7 oxygen -4.61485622 -29.13618554 -18.04026819 -0.00001565 0.00043375 -0.00028638 [qbox][h2o64.i] atom O8 oxygen 2.78492012 -14.69141749 13.53605350 -0.00007130 -0.00043688 0.00022492 [qbox][h2o64.i] atom O9 oxygen 2.61394758 4.40059778 -6.43900309 -0.00032157 -0.00002571 -0.00039207 [qbox][h2o64.i] atom O10 oxygen 0.40775540 7.98484209 8.11656754 0.00015325 0.00024751 0.00020699 [qbox][h2o64.i] atom O11 oxygen 13.17840362 -14.44054701 10.99567824 -0.00006651 0.00010000 0.00000287 [qbox][h2o64.i] atom O12 oxygen -13.19795332 -2.55545972 13.06971282 0.00027796 -0.00012941 -0.00010469 [qbox][h2o64.i] atom O13 oxygen 2.32510797 -9.79822461 -21.54192141 -0.00010638 0.00039477 0.00012161 [qbox][h2o64.i] atom O14 oxygen -5.30059909 -9.16828243 -2.45729976 -0.00018228 0.00002969 -0.00033938 [qbox][h2o64.i] atom O15 oxygen 13.31859014 -11.98842145 4.14310527 -0.00049884 -0.00028788 0.00021702 [qbox][h2o64.i] atom O16 oxygen -6.98789469 9.49975207 -7.01876185 -0.00006689 0.00025139 -0.00007766 [qbox][h2o64.i] atom O17 oxygen -13.79139500 -14.61687960 -27.73505694 -0.00000053 0.00010530 0.00021683 [qbox][h2o64.i] atom O18 oxygen -19.92421666 -2.75646034 14.85311542 -0.00020692 -0.00014864 0.00011536 [qbox][h2o64.i] atom O19 oxygen 7.38139414 -16.22328712 0.19736442 -0.00035119 -0.00035204 0.00005071 [qbox][h2o64.i] atom O20 oxygen 5.89714230 17.68761400 -22.94967014 0.00008105 -0.00013530 -0.00001100 [qbox][h2o64.i] atom O21 oxygen 2.46316311 1.82036862 12.74557389 -0.00020684 0.00029185 -0.00013774 [qbox][h2o64.i] atom O22 oxygen -9.90361701 -4.95177700 2.29604219 0.00033193 0.00010942 -0.00030831 [qbox][h2o64.i] atom O23 oxygen -13.81353707 -10.70559375 7.67834275 0.00015296 0.00000252 -0.00036292 [qbox][h2o64.i] atom O24 oxygen 18.58913749 -13.36809869 4.52489240 0.00035211 -0.00015072 -0.00004291 [qbox][h2o64.i] atom O25 oxygen 20.48569855 14.38870676 2.07716713 0.00003420 -0.00049658 -0.00044290 [qbox][h2o64.i] atom O26 oxygen 6.68722761 13.02072680 -30.12532703 -0.00001791 0.00019979 0.00016304 [qbox][h2o64.i] atom O27 oxygen 12.81727313 -21.72429916 -10.28086853 0.00010093 -0.00027268 0.00013013 [qbox][h2o64.i] atom O28 oxygen 10.66103836 3.70706566 -14.52621439 0.00006731 0.00033141 -0.00025626 [qbox][h2o64.i] atom O29 oxygen -4.81856258 6.48017453 -3.65040043 0.00005855 -0.00005019 0.00018356 [qbox][h2o64.i] atom O30 oxygen -10.80303056 -0.60212400 22.05932398 0.00033800 0.00005618 -0.00014052 [qbox][h2o64.i] atom O31 oxygen 4.41605858 -1.01635028 0.91257900 0.00018235 0.00004108 0.00025551 [qbox][h2o64.i] atom O32 oxygen 22.69748710 -0.71004283 -1.96930837 -0.00010054 0.00005055 0.00037268 [qbox][h2o64.i] atom O33 oxygen -1.15007142 23.06255209 9.74205238 0.00001609 0.00012439 0.00005821 [qbox][h2o64.i] atom O34 oxygen -13.41851173 -2.82191889 18.12783535 -0.00026696 0.00004178 0.00015451 [qbox][h2o64.i] atom O35 oxygen 4.05007591 -2.42035208 -17.77633502 -0.00001804 -0.00009302 0.00004897 [qbox][h2o64.i] atom O36 oxygen 7.54178722 6.72558992 -40.39453176 -0.00035241 -0.00007099 -0.00007025 [qbox][h2o64.i] atom O37 oxygen -10.78855453 -1.22034715 5.74284370 -0.00027409 0.00005169 0.00001517 [qbox][h2o64.i] atom O38 oxygen 1.47903850 11.74909104 17.40097322 -0.00015906 0.00013073 0.00011325 [qbox][h2o64.i] atom O39 oxygen 7.69059164 9.92671767 -11.65453590 0.00017031 0.00006109 0.00006728 [qbox][h2o64.i] atom O40 oxygen -16.38066533 -7.53270112 12.47868118 0.00037297 0.00023394 0.00013230 [qbox][h2o64.i] atom O41 oxygen 14.22221123 4.03353796 -2.29022304 -0.00015833 0.00008894 0.00014509 [qbox][h2o64.i] atom O42 oxygen -9.68549415 16.85604700 16.00473905 -0.00014806 -0.00007353 0.00021483 [qbox][h2o64.i] atom O43 oxygen -5.15430331 -4.69429230 -8.35319749 0.00001299 0.00019975 -0.00014625 [qbox][h2o64.i] atom O44 oxygen -11.06340740 -11.35184974 15.71345993 -0.00017955 0.00031798 0.00033635 [qbox][h2o64.i] atom O45 oxygen -7.57465605 26.43728094 4.59889070 0.00037902 -0.00028111 -0.00048220 [qbox][h2o64.i] atom O46 oxygen 12.87827708 -5.28482258 -14.60822266 -0.00038806 -0.00010446 0.00016424 [qbox][h2o64.i] atom O47 oxygen -3.74089534 -0.89664731 3.38569457 0.00036579 -0.00023889 -0.00027776 [qbox][h2o64.i] atom O48 oxygen -20.14280677 -18.80013515 -17.70249944 -0.00012395 0.00026479 0.00009351 [qbox][h2o64.i] atom O49 oxygen -39.01876685 2.28943452 -24.17094618 -0.00017543 0.00029185 -0.00011293 [qbox][h2o64.i] atom O50 oxygen 32.37097510 16.01546964 -3.14319745 0.00009554 -0.00009792 -0.00011087 [qbox][h2o64.i] atom O51 oxygen 11.41950774 4.03963238 -6.13532490 -0.00027745 -0.00013783 0.00003076 [qbox][h2o64.i] atom O52 oxygen -2.00726609 2.73881292 18.12641735 0.00009723 -0.00028508 0.00009961 [qbox][h2o64.i] atom O53 oxygen 19.90791953 -10.34381207 -6.94163309 0.00004223 0.00030052 -0.00023282 [qbox][h2o64.i] atom O54 oxygen 0.07293669 -8.55813391 12.56383693 -0.00023401 -0.00002456 -0.00019448 [qbox][h2o64.i] atom O55 oxygen 18.01942075 -3.35004874 -0.57174591 0.00000293 -0.00010904 -0.00000677 [qbox][h2o64.i] atom O56 oxygen 23.49990051 -5.35547828 17.34451837 0.00026962 -0.00031541 0.00000800 [qbox][h2o64.i] atom O57 oxygen 2.67738475 32.49137080 -24.49757479 0.00008795 -0.00017993 0.00007550 [qbox][h2o64.i] atom O58 oxygen 5.18902487 1.41220069 -14.61484799 -0.00016095 0.00007984 0.00011208 [qbox][h2o64.i] atom O59 oxygen -2.11586701 -15.85396428 -22.91990179 0.00019782 -0.00012659 -0.00002937 [qbox][h2o64.i] atom O60 oxygen -27.36656162 -13.21227906 10.47519120 -0.00023023 -0.00021802 0.00005182 [qbox][h2o64.i] atom O61 oxygen -3.86617346 4.42003900 -15.45610732 -0.00016347 0.00014160 -0.00031048 [qbox][h2o64.i] atom O62 oxygen -6.02892743 -7.12590651 33.47308208 0.00022958 -0.00012832 -0.00006150 [qbox][h2o64.i] atom O63 oxygen -20.88273593 -8.14238763 31.67424996 -0.00028552 0.00003562 0.00025271 [qbox][h2o64.i] atom O64 oxygen 12.28394914 6.56642081 25.70189546 0.00029154 -0.00003579 0.00033402 [qbox][h2o64.i] atom H1 hydrogen -5.91447931 7.18957751 13.81423572 -0.00024140 0.00072771 0.00044863 [qbox][h2o64.i] atom H2 hydrogen -8.14493074 6.55296185 11.86788898 0.00064690 -0.00073089 0.00044222 [qbox][h2o64.i] atom H3 hydrogen 24.65643943 2.70115163 26.58544242 0.00075463 0.00056977 -0.00079308 [qbox][h2o64.i] atom H4 hydrogen 22.03898946 1.40094598 26.47816242 -0.00065831 0.00014518 -0.00019044 [qbox][h2o64.i] atom H5 hydrogen -27.57462232 24.54186544 -31.89121949 -0.00074327 -0.00078928 0.00051190 [qbox][h2o64.i] atom H6 hydrogen -27.79753272 23.84455906 -34.73322301 -0.00019825 -0.00018837 0.00062626 [qbox][h2o64.i] atom H7 hydrogen 12.64884566 -10.31410854 0.93678639 -0.00038598 -0.00010662 0.00136083 [qbox][h2o64.i] atom H8 hydrogen 11.72930182 -8.79258066 -1.71155072 0.00015667 0.00034373 -0.00030316 [qbox][h2o64.i] atom H9 hydrogen 5.48562314 -21.02770733 -6.16489387 0.00033679 -0.00034083 0.00016348 [qbox][h2o64.i] atom H10 hydrogen 6.92493700 -22.22960865 -3.78607531 0.00021459 -0.00060907 0.00088114 [qbox][h2o64.i] atom H11 hydrogen 7.16520394 17.02103776 3.51240924 -0.00038590 0.00055522 -0.00085378 [qbox][h2o64.i] atom H12 hydrogen 9.69143156 17.76257175 5.01240802 -0.00086278 0.00003916 0.00043855 [qbox][h2o64.i] atom H13 hydrogen -4.26104823 -27.36835214 -18.74080232 0.00082940 -0.00016694 0.00070767 [qbox][h2o64.i] atom H14 hydrogen -3.99638978 -30.10169188 -19.45111249 0.00025077 0.00052655 0.00009609 [qbox][h2o64.i] atom H15 hydrogen 1.58724758 -14.52689069 12.09015359 -0.00072610 -0.00034599 0.00077478 [qbox][h2o64.i] atom H16 hydrogen 4.52936081 -14.44419643 12.74825950 -0.00047540 0.00014468 0.00031527 [qbox][h2o64.i] atom H17 hydrogen 2.42435127 5.99388691 -7.42171100 -0.00003012 0.00044468 0.00018965 [qbox][h2o64.i] atom H18 hydrogen 0.93414815 3.81263784 -5.74792554 0.00049747 0.00225019 -0.00106027 [qbox][h2o64.i] atom H19 hydrogen -0.81117381 6.62526733 8.30614388 -0.00034381 0.00054706 0.00019400 [qbox][h2o64.i] atom H20 hydrogen -0.80854693 9.46485563 8.24675890 0.00017840 -0.00011316 0.00008044 [qbox][h2o64.i] atom H21 hydrogen 11.53195341 -15.14387185 10.57818920 -0.00004266 0.00025871 0.00002025 [qbox][h2o64.i] atom H22 hydrogen 12.74545359 -13.12115693 12.18030671 -0.00024822 -0.00036266 0.00057134 [qbox][h2o64.i] atom H23 hydrogen -12.41540942 -1.53426315 11.76894698 0.00093394 -0.00089457 0.00072464 [qbox][h2o64.i] atom H24 hydrogen -12.37045864 -1.95264697 14.56062011 0.00056756 -0.00023990 -0.00025721 [qbox][h2o64.i] atom H25 hydrogen 0.50369434 -9.37585033 -21.33324048 0.00028115 0.00006922 0.00024456 [qbox][h2o64.i] atom H26 hydrogen 3.11721043 -8.31883349 -22.29283368 -0.00068918 0.00035330 -0.00039450 [qbox][h2o64.i] atom H27 hydrogen -7.07345500 -9.59252235 -2.48384439 0.00106755 0.00041214 0.00020668 [qbox][h2o64.i] atom H28 hydrogen -4.59390205 -9.32847641 -4.20232701 0.00056297 -0.00034459 0.00000272 [qbox][h2o64.i] atom H29 hydrogen 12.60523863 -13.64256452 3.62352383 0.00050311 -0.00078851 -0.00073836 [qbox][h2o64.i] atom H30 hydrogen 12.22002427 -11.49863912 5.52521789 0.00129565 -0.00019353 -0.00080537 [qbox][h2o64.i] atom H31 hydrogen -5.69110583 10.83471193 -7.18122204 -0.00002502 -0.00004988 -0.00138717 [qbox][h2o64.i] atom H32 hydrogen -8.60548598 10.37355057 -7.33291893 -0.00069163 0.00082788 -0.00048941 [qbox][h2o64.i] atom H33 hydrogen -14.98288344 -13.87983709 -28.97714675 -0.00096840 0.00067438 0.00050091 [qbox][h2o64.i] atom H34 hydrogen -13.04375918 -15.95314012 -28.78088943 0.00023155 0.00043332 -0.00093211 [qbox][h2o64.i] atom H35 hydrogen -20.43651888 -0.94737412 14.67766005 -0.00005201 -0.00016472 0.00025548 [qbox][h2o64.i] atom H36 hydrogen -18.16091112 -2.61569613 14.49051169 -0.00030188 0.00027085 0.00024125 [qbox][h2o64.i] atom H37 hydrogen 5.62361560 -15.55377580 0.42212440 -0.00015482 0.00036927 0.00163267 [qbox][h2o64.i] atom H38 hydrogen 8.15683514 -15.38385777 -1.33569517 -0.00021748 -0.00033537 -0.00028759 [qbox][h2o64.i] atom H39 hydrogen 5.53910294 19.57226294 -23.08897847 -0.00011073 -0.00010790 -0.00001688 [qbox][h2o64.i] atom H40 hydrogen 6.90249521 17.33838827 -24.47963969 -0.00046478 -0.00017479 0.00012970 [qbox][h2o64.i] atom H41 hydrogen 3.78325696 1.89144155 11.41608074 0.00056206 0.00015033 0.00001392 [qbox][h2o64.i] atom H42 hydrogen 3.02745724 2.87169806 14.19563640 -0.00065067 -0.00033612 -0.00026732 [qbox][h2o64.i] atom H43 hydrogen -8.60976592 -5.43897069 3.42761752 -0.00009624 -0.00077139 0.00044117 [qbox][h2o64.i] atom H44 hydrogen -9.89217553 -6.48300506 1.08576987 0.00110387 0.00147249 0.00029265 [qbox][h2o64.i] atom H45 hydrogen -12.85585017 -9.32093381 8.48207578 0.00066013 0.00023332 -0.00026657 [qbox][h2o64.i] atom H46 hydrogen -14.71198394 -9.56918686 6.42449159 0.00058156 -0.00015546 0.00032883 [qbox][h2o64.i] atom H47 hydrogen 16.74085439 -13.08513591 4.55898096 0.00015134 -0.00098673 0.00050394 [qbox][h2o64.i] atom H48 hydrogen 18.61101843 -14.70723375 5.72786009 0.00070902 0.00003540 -0.00062171 [qbox][h2o64.i] atom H49 hydrogen 19.91184136 12.97667107 3.17771092 -0.00025095 0.00074047 -0.00065020 [qbox][h2o64.i] atom H50 hydrogen 19.35184572 14.26510405 0.54421621 0.00023183 -0.00023694 -0.00002681 [qbox][h2o64.i] atom H51 hydrogen 6.79320496 14.28698620 -31.55948428 0.00058713 0.00061718 0.00008165 [qbox][h2o64.i] atom H52 hydrogen 4.87799561 12.86332698 -29.85992047 -0.00045742 0.00068346 -0.00077269 [qbox][h2o64.i] atom H53 hydrogen 14.70155048 -22.31231538 -10.23719974 -0.00033569 0.00000735 0.00030499 [qbox][h2o64.i] atom H54 hydrogen 12.57596922 -20.67008572 -8.70368661 0.00104859 -0.00015706 0.00057293 [qbox][h2o64.i] atom H55 hydrogen 11.28120727 2.73528402 -15.92362402 -0.00061268 0.00097185 -0.00071021 [qbox][h2o64.i] atom H56 hydrogen 12.02660285 3.26654270 -13.26326951 0.00018617 -0.00080190 0.00002990 [qbox][h2o64.i] atom H57 hydrogen -4.01757718 7.08006264 -2.12681334 -0.00074947 -0.00061919 -0.00076618 [qbox][h2o64.i] atom H58 hydrogen -6.14041577 7.61443277 -4.45071154 -0.00060216 -0.00029397 -0.00054680 [qbox][h2o64.i] atom H59 hydrogen -10.39944745 -1.62856982 23.49625080 0.00056460 0.00032499 -0.00069126 [qbox][h2o64.i] atom H60 hydrogen -9.36563370 0.72913764 22.03064492 0.00028013 0.00016054 -0.00041940 [qbox][h2o64.i] atom H61 hydrogen 5.45340356 0.45161719 0.69284161 0.00134888 0.00044889 0.00009110 [qbox][h2o64.i] atom H62 hydrogen 4.13675126 -1.16554486 2.82747420 -0.00039199 0.00048006 -0.00004757 [qbox][h2o64.i] atom H63 hydrogen 23.70034463 -0.33537572 -0.29579026 -0.00014370 0.00043335 -0.00024334 [qbox][h2o64.i] atom H64 hydrogen 23.60518482 -2.09974407 -2.57568706 -0.00068294 0.00088764 -0.00034160 [qbox][h2o64.i] atom H65 hydrogen -0.43808049 21.66057269 8.81035520 0.00056833 -0.00015865 0.00012205 [qbox][h2o64.i] atom H66 hydrogen 0.14766059 23.52020757 10.78233150 0.00056671 -0.00030170 0.00018600 [qbox][h2o64.i] atom H67 hydrogen -12.43619901 -1.82282651 19.30737941 -0.00024139 -0.00016762 0.00053166 [qbox][h2o64.i] atom H68 hydrogen -14.85898522 -1.69632187 17.82118350 0.00006270 0.00036873 -0.00092565 [qbox][h2o64.i] atom H69 hydrogen 4.64215792 -1.22709463 -16.23148489 0.00012187 -0.00096863 0.00078395 [qbox][h2o64.i] atom H70 hydrogen 5.29093480 -3.79927488 -17.33699994 0.00040325 0.00041899 0.00041819 [qbox][h2o64.i] atom H71 hydrogen 8.00997000 8.52095054 -40.40807316 -0.00071974 -0.00044051 0.00029963 [qbox][h2o64.i] atom H72 hydrogen 8.52690673 5.89979913 -39.06462244 0.00035104 -0.00057269 -0.00073789 [qbox][h2o64.i] atom H73 hydrogen -10.42027998 -2.64877934 7.06182524 -0.00069479 0.00064778 0.00056402 [qbox][h2o64.i] atom H74 hydrogen -10.90338036 -2.22055218 4.06179567 -0.00007384 0.00010332 -0.00036800 [qbox][h2o64.i] atom H75 hydrogen 2.02015200 10.79072208 18.91998133 0.00008702 0.00010501 -0.00103000 [qbox][h2o64.i] atom H76 hydrogen 2.04302697 10.52191009 16.04204024 0.00008751 -0.00023963 0.00123263 [qbox][h2o64.i] atom H77 hydrogen 8.46660439 10.55774201 -10.10408002 -0.00049730 0.00006563 0.00044831 [qbox][h2o64.i] atom H78 hydrogen 7.91526689 11.13650314 -13.06681967 -0.00177280 -0.00135844 0.00069172 [qbox][h2o64.i] atom H79 hydrogen -17.64747609 -7.65097127 11.16177746 0.00110281 0.00054296 0.00055849 [qbox][h2o64.i] atom H80 hydrogen -15.86018597 -5.72254143 12.60130187 -0.00122700 -0.00080725 -0.00079587 [qbox][h2o64.i] atom H81 hydrogen 15.97310032 4.79118021 -2.71831409 0.00051306 0.00028071 -0.00010256 [qbox][h2o64.i] atom H82 hydrogen 13.70247688 5.01233954 -0.81648811 0.00004640 0.00122859 0.00057187 [qbox][h2o64.i] atom H83 hydrogen -7.90950564 17.27031618 15.74797919 0.00071705 0.00162855 0.00000365 [qbox][h2o64.i] atom H84 hydrogen -10.51835845 18.20636713 16.95075603 -0.00002617 -0.00083689 -0.00029598 [qbox][h2o64.i] atom H85 hydrogen -4.93911783 -3.08874449 -9.14679497 -0.00000197 -0.00004888 -0.00019892 [qbox][h2o64.i] atom H86 hydrogen -3.73055690 -4.76249337 -7.20095760 0.00026531 0.00018921 0.00065246 [qbox][h2o64.i] atom H87 hydrogen -12.20828174 -11.40338500 17.10136200 0.00067761 0.00048991 -0.00076298 [qbox][h2o64.i] atom H88 hydrogen -10.33036498 -9.52678895 15.56689654 0.00059398 0.00084253 -0.00024453 [qbox][h2o64.i] atom H89 hydrogen -8.59524183 25.04916846 5.30680500 -0.00015596 -0.00033329 -0.00023351 [qbox][h2o64.i] atom H90 hydrogen -6.38105489 26.97664002 6.10577174 -0.00079081 -0.00122077 0.00090289 [qbox][h2o64.i] atom H91 hydrogen 11.95227280 -4.94190828 -12.88706910 -0.00031474 0.00042153 0.00039527 [qbox][h2o64.i] atom H92 hydrogen 14.51021273 -6.34934303 -14.04971110 0.00021867 -0.00040510 -0.00032348 [qbox][h2o64.i] atom H93 hydrogen -3.95971241 -2.24398649 2.05733945 -0.00059532 -0.00071473 0.00000982 [qbox][h2o64.i] atom H94 hydrogen -5.30267405 -0.06246776 3.49513546 0.00056853 -0.00175446 0.00001738 [qbox][h2o64.i] atom H95 hydrogen -18.52597436 -18.02852721 -18.01912361 -0.00039723 0.00063781 0.00061088 [qbox][h2o64.i] atom H96 hydrogen -21.02543881 -17.41417341 -16.89064928 0.00034857 -0.00043654 -0.00036430 [qbox][h2o64.i] atom H97 hydrogen -38.78017138 4.07964056 -23.58506126 -0.00029660 0.00047442 -0.00021542 [qbox][h2o64.i] atom H98 hydrogen -37.37980059 1.48879525 -23.99525624 0.00018011 0.00062469 -0.00075884 [qbox][h2o64.i] atom H99 hydrogen 32.74780671 17.66742021 -4.09792450 0.00006579 -0.00000632 0.00102256 [qbox][h2o64.i] atom H100 hydrogen 31.18581071 15.01837400 -4.27963380 0.00047519 -0.00055181 0.00018592 [qbox][h2o64.i] atom H101 hydrogen 9.85216995 3.27035576 -5.89334649 -0.00013421 0.00078971 -0.00073500 [qbox][h2o64.i] atom H102 hydrogen 12.16263462 3.83269640 -4.36607173 0.00119463 0.00034049 -0.00099489 [qbox][h2o64.i] atom H103 hydrogen -3.40216586 3.85417904 18.63450765 -0.00038775 -0.00085842 0.00027130 [qbox][h2o64.i] atom H104 hydrogen -1.50883342 1.66525248 19.55701942 0.00027779 0.00067500 -0.00091760 [qbox][h2o64.i] atom H105 hydrogen 21.74795593 -10.89039859 -6.92476059 0.00043446 0.00068952 -0.00019504 [qbox][h2o64.i] atom H106 hydrogen 19.80613193 -9.19259620 -8.53621950 0.00057256 -0.00024902 0.00066310 [qbox][h2o64.i] atom H107 hydrogen 0.95541023 -8.55447412 10.97624186 -0.00059152 0.00069491 -0.00026271 [qbox][h2o64.i] atom H108 hydrogen 0.74652922 -7.45788280 13.84293998 0.00066740 -0.00041866 -0.00011709 [qbox][h2o64.i] atom H109 hydrogen 18.14027342 -5.06160555 -1.19991223 -0.00008846 -0.00030056 -0.00020972 [qbox][h2o64.i] atom H110 hydrogen 19.16961258 -2.39653472 -1.58623027 -0.00025121 -0.00039894 -0.00017470 [qbox][h2o64.i] atom H111 hydrogen 24.00582934 -6.69532660 18.48099823 -0.00050496 -0.00066724 0.00052774 [qbox][h2o64.i] atom H112 hydrogen 25.02719209 -4.25424795 17.13595051 0.00022658 0.00056994 0.00043846 [qbox][h2o64.i] atom H113 hydrogen 2.29814799 34.12224248 -23.58542290 0.00017258 0.00020532 -0.00009820 [qbox][h2o64.i] atom H114 hydrogen 1.14589081 31.61645711 -24.08591172 0.00013954 -0.00017231 -0.00022024 [qbox][h2o64.i] atom H115 hydrogen 6.93923370 1.88589423 -13.85235100 0.00063530 -0.00018698 0.00007727 [qbox][h2o64.i] atom H116 hydrogen 4.72527821 2.91858615 -15.74161677 0.00014331 -0.00059402 0.00061150 [qbox][h2o64.i] atom H117 hydrogen -3.35303171 -14.76763330 -21.97199395 0.00053356 0.00054726 0.00092332 [qbox][h2o64.i] atom H118 hydrogen -1.95706600 -17.39117432 -22.06537274 -0.00052558 -0.00113224 0.00035272 [qbox][h2o64.i] atom H119 hydrogen -29.02538156 -14.00122520 10.83780723 0.00050000 0.00008905 -0.00123278 [qbox][h2o64.i] atom H120 hydrogen -28.01083459 -11.51263848 10.10641428 0.00082968 0.00024335 0.00089519 [qbox][h2o64.i] atom H121 hydrogen -4.59401330 4.82690305 -13.74027336 -0.00069396 0.00041343 -0.00042736 [qbox][h2o64.i] atom H122 hydrogen -2.97676556 2.79958225 -15.15242131 -0.00029211 0.00013047 0.00009876 [qbox][h2o64.i] atom H123 hydrogen -5.15572374 -7.00605891 31.86757078 -0.00063952 0.00050087 0.00089072 [qbox][h2o64.i] atom H124 hydrogen -5.05290438 -6.41532092 34.79708666 0.00001550 0.00089459 0.00003204 [qbox][h2o64.i] atom H125 hydrogen -20.96841133 -9.19424008 30.20285393 0.00017290 -0.00082368 0.00041753 [qbox][h2o64.i] atom H126 hydrogen -20.87675474 -6.50676693 30.82998792 0.00031461 0.00020682 0.00045224 [qbox][h2o64.i] atom H127 hydrogen 10.47882455 6.05775179 25.15091228 0.00083789 -0.00094988 -0.00050568 [qbox][h2o64.i] atom H128 hydrogen 13.27521667 5.38710374 26.82880631 0.00070282 -0.00041994 -0.00065710 [qbox][h2o64.i] End of command stream [qbox] #species oxygen O_HSCV_PBE-1.0.xml [qbox] #species hydrogen H_HSCV_PBE-1.0.xml [qbox] #atom O1 oxygen 6.135376 49.088181 12.041645 [qbox] #... #More atom lines ... [qbox] #set cell 23.470398 0 0 0 23.470398 0 0 0 23.470398 [qbox] set ecut 85.000000 [qbox] set wf_dyn PSDA [qbox] set xc PBE [qbox] set scf_tol 1.e-8 [qbox] randomize_wf 0.01 [qbox] run 0 40 5 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: 64x2 basis size: 85355 c dimensions: 87552x256 (1368x128 blocks) 0 BOSampleStepper: start scf iteration 512.00000000 4702.54808898 2750.72651012 1083.76550060 204.57252538 69.16142534 -142.57387710 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -154.35398324 -310.09324714 -378.57716926 -445.72011558 -502.10236845 -1291.93568882 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -579.35688047 -616.59184065 -639.24293845 -657.75033728 -673.98967244 -1629.99554907 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -732.55158087 -741.01297523 -749.66089391 -755.48717440 -758.45796181 -1806.25363092 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -770.60792810 -771.96540446 -774.48465226 -776.21852589 -777.29029314 -1842.72999600 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -326.62285982 -333.96749266 -343.55355553 -345.48871382 -347.65998647 -1312.80148569 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -261.86333101 -263.50578877 -266.33877522 -267.10825594 -267.90388327 -1241.88243191 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -171.96160792 -177.42664946 -184.88418158 -186.18740791 -187.80015021 -1121.13901855 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -143.31001721 -144.72316335 -147.06670158 -147.76385352 -148.44534878 -1109.85790099 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -166.25796373 -166.51000325 -166.87780321 -166.97426739 -1104.28340540 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -166.14488252 -166.22883400 -166.37284297 -166.43242546 -166.48280177 -1101.89257418 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -166.51356750 -166.56742237 -166.66899225 -166.72193467 -166.76895738 -1100.82190118 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -161.89280349 -161.90869687 -161.93343358 -161.94094317 -161.95135026 -1100.68201724 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.74859895 -162.75615204 -162.76910332 -162.77440080 -1100.55176442 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.15042989 -162.15345880 -162.15909378 -162.16199326 -162.16466130 -1100.52987722 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.25358110 -162.25396154 -1100.52507025 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.25494840 -162.25557001 -162.25661042 -162.25702500 -1100.52170237 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.31262419 -162.31277307 -1100.52145314 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.31748156 -162.31754516 -1100.52123533 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.34453879 -162.34460701 -162.34473351 -162.34480238 -162.34483361 -1100.52163929 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33857409 -162.33859672 -1100.52149857 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33377743 -162.33378539 -1100.52155026 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33332864 -162.33333038 -1100.52155420 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33368310 -162.33368418 -1100.52155130 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33275493 -162.33275541 -1100.52155304 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33167184 -162.33167210 -1100.52155456 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33087065 -162.33087079 -1100.52155527 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33061108 -162.33061115 -1100.52155583 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33095551 -162.33095555 -1100.52155621 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33108550 -162.33108552 -1100.52155643 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33116687 -162.33116688 -1100.52155655 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33117303 -162.33117304 -1100.52155663 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33116368 -162.33116369 -1100.52155667 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33113897 -162.33113898 -1100.52155670 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33111534 -162.33111534 -1100.52155672 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33110858 -162.33110858 -1100.52155673 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33111012 -162.33111012 -1100.52155673 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33111070 -162.33111070 -1100.52155674 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33110979 -162.33110979 -1100.52155674 BOSampleStepper: end scf iteration 807.89217920 0.00000000 -1308.33345959 124.89966495 -454.10204956 -270.87789175 92.85158837 646.81841729 0.00000000 0.00000000 -1100.52155674 0.00000000 0.00000000 -1100.52155674 -6.48337908 6.01757097 12.37774040 -0.00018626 -0.00020031 0.00028804 0.04230615 -0.00186027 0.01796041 23.13620027 2.61155301 25.49658173 -0.00000852 0.00006359 -0.00023066 0.00297152 -0.00978395 0.01889736 -28.79530384 23.73288427 -33.09468503 -0.00018165 0.00012688 -0.00011929 0.03093797 0.00488499 -0.02167189 13.16352729 -9.21037044 -0.60382285 0.00007618 -0.00022711 0.00007599 0.00608079 -0.01569429 0.03031429 6.66609866 -22.47163884 -5.68002479 0.00027201 -0.00000949 -0.00049678 -0.00322105 0.02296179 0.01745682 8.01875291 16.93359926 5.23223206 0.00009179 -0.00023123 0.00036264 0.00133325 0.00409664 -0.00858850 -4.61485622 -29.13618554 -18.04026819 -0.00001565 0.00043375 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BOSampleStepper: start scf iteration 512.00000000 -162.33109711 -162.33109743 -162.33109756 -162.33109741 -162.33109729 -1100.52153846 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33081041 -162.33081050 -1100.52153354 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33075934 -162.33075937 -1100.52153408 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33091694 -162.33091695 -1100.52153432 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33092190 -162.33092190 -1100.52153433 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33095480 -162.33095480 -1100.52153429 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33094889 -162.33094889 -1100.52153424 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33094871 -162.33094871 -1100.52153421 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33095727 -162.33095727 -1100.52153419 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33096247 -162.33096247 -1100.52153417 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33095927 -162.33095927 -1100.52153416 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33096018 -162.33096018 -1100.52153415 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33096141 -162.33096141 -1100.52153414 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33096182 -162.33096181 -1100.52153414 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33096379 -162.33096379 -1100.52153414 BOSampleStepper: end scf iteration 807.89257166 0.00000000 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-6.41532092 34.79708666 0.00001550 0.00089459 0.00003204 0.01682370 0.01327377 0.01979757 -20.96841133 -9.19424008 30.20285393 0.00017290 -0.00082368 0.00041753 0.00091419 -0.02071145 -0.01468353 -20.87675474 -6.50676693 30.82998792 0.00031461 0.00020682 0.00045224 -0.00142725 0.01083767 0.00516023 10.47882455 6.05775179 25.15091228 0.00083789 -0.00094988 -0.00050568 0.03242143 0.01106603 0.02585148 13.27521667 5.38710374 26.82880631 0.00070282 -0.00041994 -0.00065710 -0.01716033 0.00011811 -0.01121191 23.460000 23.460000 23.460000 90.000 90.000 90.000 12911.718 [qbox] set e_field -0.000100 0.000000 0.000000 [qbox] run 0 40 5 EnergyFunctional: 144 144 144 EnergyFunctional: vft->np012(): 2985984 -0.00010000 0.00000000 0.00000000 reciprocal lattice vectors 0.267825 0.000000 0.000000 0.000000 0.267825 0.000000 0.000000 0.000000 0.267825 sdcontext: 64x2 basis size: 85355 c dimensions: 87552x256 (1368x128 blocks) 0 BOSampleStepper: start scf iteration 512.00000000 -162.33098258 -162.33098468 -162.33098714 -162.33098742 -162.33098747 -1100.52158036 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33154622 -162.33154648 -1100.52156997 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33165817 -162.33165827 -1100.52157114 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33134882 -162.33134883 -1100.52157174 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33133903 -162.33133902 -1100.52157180 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33127472 -162.33127471 -1100.52157172 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33128623 -162.33128623 -1100.52157163 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33128734 -162.33128734 -1100.52157157 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33127014 -162.33127014 -1100.52157154 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33125948 -162.33125948 -1100.52157151 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33126551 -162.33126550 -1100.52157148 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33126385 -162.33126384 -1100.52157147 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33126161 -162.33126160 -1100.52157145 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33126120 -162.33126119 -162.33126119 -162.33126119 -162.33126119 -1100.52157143 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33126285 -162.33126285 -1100.52157141 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 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-162.33082251 -1100.52155089 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33082014 -162.33082014 -1100.52155087 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33084298 -162.33084298 -1100.52155085 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33085403 -162.33085403 -1100.52155083 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33084579 -162.33084579 -1100.52155082 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33084950 -162.33084950 -1100.52155081 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33085263 -162.33085262 -1100.52155080 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33085204 -162.33085204 -1100.52155080 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 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dimensions: 87552x256 (1368x128 blocks) 0 BOSampleStepper: start scf iteration 512.00000000 -162.33085602 -162.33085813 -162.33086062 -162.33086092 -162.33086097 -1100.52156367 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33187773 -162.33187799 -1100.52155329 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33202461 -162.33202470 -1100.52155442 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33145444 -162.33145445 -1100.52155500 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33142949 -162.33142949 -1100.52155504 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136794 -162.33136794 -1100.52155496 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33139572 -162.33139571 -1100.52155487 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33139601 -162.33139601 -1100.52155481 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33137147 -162.33137147 -1100.52155477 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33135861 -162.33135861 -1100.52155474 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33137271 -162.33137270 -1100.52155471 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136784 -162.33136784 -1100.52155469 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136262 -162.33136262 -1100.52155468 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136461 -162.33136461 -1100.52155467 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136425 -162.33136425 -1100.52155466 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136431 -162.33136431 -1100.52155465 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136361 -162.33136361 -1100.52155465 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136380 -162.33136380 -1100.52155465 BOSampleStepper: end scf iteration 807.89141439 0.00000000 -1308.33332616 124.90068717 -454.10239484 -270.87793284 92.85158837 646.81841729 0.00000000 0.00000000 -1100.52155228 0.00000000 -0.00078276 -1100.52233505 10.3339863100 -11.6891617300 1.7479702800 -5.0358051313 3.8615342273 2.3656465583 5.2981811787 -7.8276275027 4.1136168383 -6.48337908 6.01757097 12.37774040 -0.00018626 -0.00020031 0.00028804 0.04229900 -0.00175626 0.01796947 23.13620027 2.61155301 25.49658173 -0.00000852 0.00006359 -0.00023066 0.00297882 -0.00967280 0.01890586 -28.79530384 23.73288427 -33.09468503 -0.00018165 0.00012688 -0.00011929 0.03092477 0.00498434 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[qbox] set e_field 0.000000 0.000000 0.000100 [qbox] run 0 40 5 EnergyFunctional: 144 144 144 EnergyFunctional: vft->np012(): 2985984 0.00000000 0.00000000 0.00010000 reciprocal lattice vectors 0.267825 0.000000 0.000000 0.000000 0.267825 0.000000 0.000000 0.000000 0.267825 sdcontext: 64x2 basis size: 85355 c dimensions: 87552x256 (1368x128 blocks) 0 BOSampleStepper: start scf iteration 512.00000000 -162.33135924 -162.33136029 -162.33136153 -162.33136168 -162.33136171 -1100.52154937 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33051441 -162.33051454 -1100.52154422 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33035691 -162.33035696 -1100.52154480 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33078821 -162.33078822 -1100.52154509 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33081591 -162.33081591 -1100.52154512 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33085100 -162.33085099 -1100.52154508 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33082430 -162.33082430 -1100.52154503 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33081841 -162.33081841 -1100.52154501 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083336 -162.33083336 -1100.52154499 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33084099 -162.33084099 -1100.52154497 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083105 -162.33083105 -1100.52154496 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083136 -162.33083136 -1100.52154495 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083633 -162.33083633 -1100.52154494 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083617 -162.33083617 -1100.52154494 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33083814 -162.33083814 -1100.52154493 BOSampleStepper: end scf iteration 807.89260445 0.00000000 -1308.33368103 124.89926162 -454.10181476 -270.87792263 92.85158837 646.81841729 0.00000000 0.00000000 -1100.52155235 0.00000000 -0.00042023 -1100.52197258 10.3339863100 -11.6891617300 1.7479702800 -5.0368197702 3.9513853209 2.4542844486 5.2971665398 -7.7377764091 4.2022547286 -6.48337908 6.01757097 12.37774040 -0.00018626 -0.00020031 0.00028804 0.04230709 -0.00186959 0.01785736 23.13620027 2.61155301 25.49658173 -0.00000852 0.00006359 -0.00023066 0.00297057 -0.00980147 0.01882283 -28.79530384 23.73288427 -33.09468503 -0.00018165 0.00012688 -0.00011929 0.03092368 0.00488858 -0.02174463 13.16352729 -9.21037044 -0.60382285 0.00007618 -0.00022711 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vft->np012(): 2985984 0.00000000 0.00000000 -0.00010000 reciprocal lattice vectors 0.267825 0.000000 0.000000 0.000000 0.267825 0.000000 0.000000 0.000000 0.267825 sdcontext: 64x2 basis size: 85355 c dimensions: 87552x256 (1368x128 blocks) 0 BOSampleStepper: start scf iteration 512.00000000 -162.33083839 -162.33084049 -162.33084296 -162.33084324 -162.33084329 -1100.52156957 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33147923 -162.33147949 -1100.52155916 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33165223 -162.33165233 -1100.52156030 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136070 -162.33136072 -1100.52156092 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33135509 -162.33135509 -1100.52156098 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33133975 -162.33133975 -1100.52156091 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33136071 -162.33136071 -1100.52156082 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33137881 -162.33137881 -1100.52156077 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33137352 -162.33137352 -1100.52156073 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33137414 -162.33137414 -1100.52156070 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138028 -162.33138028 -1100.52156067 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138312 -162.33138312 -1100.52156066 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138159 -162.33138159 -1100.52156064 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138231 -162.33138231 -1100.52156063 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138443 -162.33138443 -1100.52156062 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138382 -162.33138382 -1100.52156062 BOSampleStepper: end scf iteration BOSampleStepper: start scf iteration 512.00000000 -162.33138220 -162.33138220 -1100.52156061 BOSampleStepper: end scf iteration 807.89173560 0.00000000 -1308.33322095 124.90008088 -454.10229161 -270.87785627 92.85158837 646.81841729 0.00000000 0.00000000 -1100.52155235 0.00000000 0.00040262 -1100.52114973 10.3339863100 -11.6891617300 1.7479702800 -5.0364247529 3.9502638082 2.2782520391 5.2975615571 -7.7388979218 4.0262223191 -6.48337908 6.01757097 12.37774040 -0.00018626 -0.00020031 0.00028804 0.04230266 -0.00185094 0.01806565 23.13620027 2.61155301 25.49658173 -0.00000852 0.00006359 -0.00023066 0.00296985 -0.00976269 0.01896995 -28.79530384 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23.460000 23.460000 23.460000 90.000 90.000 90.000 12911.718 [qbox] End of command stream 266.281 2024-06-04T14:59:01Z