element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 17:36:55 -72.711617 38.135362 BFGS: 1 17:36:55 -78.809046 23.093730 BFGS: 2 17:36:56 -82.296790 18.268663 BFGS: 3 17:36:56 -85.227582 23.902468 BFGS: 4 17:36:57 -88.176969 13.144287 BFGS: 5 17:36:57 -90.092792 11.426724 BFGS: 6 17:36:58 -91.789800 8.642529 BFGS: 7 17:36:58 -93.422642 7.489500 BFGS: 8 17:36:58 -94.891884 6.397904 BFGS: 9 17:37:00 -96.392782 5.992189 BFGS: 10 17:37:00 -97.968258 7.109805 BFGS: 11 17:37:01 -99.562581 8.201507 BFGS: 12 17:37:02 -101.259397 9.265992 BFGS: 13 17:37:02 -102.983405 10.263270 BFGS: 14 17:37:03 -104.772923 11.069542 BFGS: 15 17:37:03 -106.628670 11.858762 BFGS: 16 17:37:04 -108.662983 12.310864 BFGS: 17 17:37:06 -110.829466 12.156568 BFGS: 18 17:37:07 -112.685073 12.057118 BFGS: 19 17:37:07 -114.544487 12.363180 BFGS: 20 17:37:08 -116.354911 16.013174 BFGS: 21 17:37:09 -118.115648 21.900548 BFGS: 22 17:37:10 -119.704474 23.296047 BFGS: 23 17:37:10 -121.231158 28.610329 BFGS: 24 17:37:11 -122.775443 31.260482 BFGS: 25 17:37:11 -124.331696 34.072323 BFGS: 26 17:37:12 -125.895403 36.350685 BFGS: 27 17:37:12 -127.434073 38.686238 BFGS: 28 17:37:13 -128.945918 40.722091 BFGS: 29 17:37:14 -130.409715 42.599979 BFGS: 30 17:37:15 -131.860891 44.783158 BFGS: 31 17:37:15 -133.303600 45.481039 BFGS: 32 17:37:15 -134.719520 47.631258 BFGS: 33 17:37:16 -136.126865 47.579562 BFGS: 34 17:37:17 -137.532878 49.378287 BFGS: 35 17:37:17 -138.959267 53.367705 BFGS: 36 17:37:18 -140.395148 57.460138 BFGS: 37 17:37:19 -141.822435 61.117565 BFGS: 38 17:37:19 -143.240525 65.042536 BFGS: 39 17:37:20 -144.636494 68.166784 BFGS: 40 17:37:20 -146.035627 72.151492 BFGS: 41 17:37:20 -147.421024 75.483605 BFGS: 42 17:37:22 -148.808506 79.025801 BFGS: 43 17:37:22 -150.193285 83.247385 BFGS: 44 17:37:22 -151.574829 87.755642 BFGS: 45 17:37:22 -152.950208 92.536235 BFGS: 46 17:37:22 -154.319776 97.245148 BFGS: 47 17:37:23 -155.681425 102.323394 BFGS: 48 17:37:23 -157.041258 106.843789 BFGS: 49 17:37:24 -158.382143 112.073014 BFGS: 50 17:37:25 -159.722715 115.810563 BFGS: 51 17:37:26 -161.018132 120.093800 BFGS: 52 17:37:26 -162.298828 123.512591 BFGS: 53 17:37:27 -163.551835 124.448191 BFGS: 54 17:37:28 -164.809661 127.983368 BFGS: 55 17:37:28 -166.095089 127.108285 BFGS: 56 17:37:29 -167.416701 127.434944 BFGS: 57 17:37:29 -168.793118 126.294254 BFGS: 58 17:37:30 -170.187983 124.480637 BFGS: 59 17:37:30 -171.587482 121.696272 BFGS: 60 17:37:30 -172.881129 117.677625 BFGS: 61 17:37:31 -174.110214 113.752239 BFGS: 62 17:37:31 -175.334443 108.354163 BFGS: 63 17:37:32 -176.519004 104.286886 BFGS: 64 17:37:33 -177.783657 98.641714 BFGS: 65 17:37:34 -179.062467 93.237927 BFGS: 66 17:37:34 -180.412201 87.396832 BFGS: 67 17:37:35 -181.800508 82.689243 BFGS: 68 17:37:36 -183.211441 79.184239 BFGS: 69 17:37:36 -184.599668 75.249922 BFGS: 70 17:37:36 -186.045005 71.287123 BFGS: 71 17:37:37 -187.477486 68.212584 BFGS: 72 17:37:37 -188.961079 64.318050 BFGS: 73 17:37:38 -190.454198 61.175576 BFGS: 74 17:37:38 -191.965842 58.115687 BFGS: 75 17:37:39 -193.485134 55.133339 BFGS: 76 17:37:39 -195.000466 56.237061 BFGS: 77 17:37:39 -196.518537 59.274194 BFGS: 78 17:37:40 -198.021130 61.591297 BFGS: 79 17:37:40 -199.527217 64.864052 BFGS: 80 17:37:40 -201.018760 67.142571 BFGS: 81 17:37:41 -202.510665 69.873906 BFGS: 82 17:37:42 -204.003998 72.286720 BFGS: 83 17:37:42 -205.498607 74.617498 BFGS: 84 17:37:43 -207.003389 77.007915 BFGS: 85 17:37:43 -208.510205 79.332610 BFGS: 86 17:37:44 -210.032979 81.714821 BFGS: 87 17:37:44 -211.569983 84.101379 BFGS: 88 17:37:45 -213.140134 86.476841 BFGS: 89 17:37:45 -214.733356 89.271486 BFGS: 90 17:37:46 -216.388386 91.427614 BFGS: 91 17:37:46 -218.067047 95.267248 BFGS: 92 17:37:47 -219.858260 96.813100 BFGS: 93 17:37:48 -221.680056 101.855737 BFGS: 94 17:37:49 -223.671529 102.590387 BFGS: 95 17:37:49 -225.750423 107.096878 BFGS: 96 17:37:50 -228.106918 105.549070 BFGS: 97 17:37:51 -230.574067 106.454948 BFGS: 98 17:37:52 -233.192039 103.328198 BFGS: 99 17:37:53 -235.872808 102.169662 BFGS: 100 17:37:54 -238.690886 99.202889 BFGS: 101 17:37:54 -241.511768 97.346462 BFGS: 102 17:37:55 -244.391275 94.432266 BFGS: 103 17:37:55 -247.195699 91.918101 BFGS: 104 17:37:56 -249.998676 88.717076 BFGS: 105 17:37:56 -252.646456 84.768530 BFGS: 106 17:37:57 -255.228013 80.485865 BFGS: 107 17:37:58 -257.520821 74.423934 BFGS: 108 17:37:59 -259.701064 68.719928 BFGS: 109 17:38:00 -261.565685 61.622184 BFGS: 110 17:38:00 -263.372590 56.465841 BFGS: 111 17:38:00 -265.010289 51.916425 BFGS: 112 17:38:01 -266.618551 48.783444 BFGS: 113 17:38:01 -268.070731 46.728359 BFGS: 114 17:38:02 -269.542319 44.632431 BFGS: 115 17:38:02 -270.899733 43.483761 BFGS: 116 17:38:02 -272.268016 42.321452 BFGS: 117 17:38:02 -273.604510 41.626175 BFGS: 118 17:38:03 -274.960335 40.862232 BFGS: 119 17:38:04 -276.301564 40.445263 BFGS: 120 17:38:04 -277.675312 39.763112 BFGS: 121 17:38:05 -279.038041 39.436431 BFGS: 122 17:38:06 -280.452271 38.567653 BFGS: 123 17:38:06 -281.860263 38.162677 BFGS: 124 17:38:07 -283.344267 37.258038 BFGS: 125 17:38:08 -284.804322 36.755109 BFGS: 126 17:38:08 -286.253649 36.934819 BFGS: 127 17:38:09 -287.708628 36.618092 BFGS: 128 17:38:09 -289.140541 36.706458 BFGS: 129 17:38:10 -290.592571 36.520826 BFGS: 130 17:38:10 -292.004331 36.517402 BFGS: 131 17:38:11 -293.377136 36.016582 BFGS: 132 17:38:12 -294.727643 35.688783 BFGS: 133 17:38:13 -296.071018 34.417164 BFGS: 134 17:38:14 -297.411073 33.500201 BFGS: 135 17:38:15 -298.723212 31.313285 BFGS: 136 17:38:16 -300.011235 30.046631 BFGS: 137 17:38:16 -301.355371 27.719043 BFGS: 138 17:38:17 -302.756539 26.392440 BFGS: 139 17:38:18 -304.249561 26.037687 BFGS: 140 17:38:19 -305.833251 25.497810 BFGS: 141 17:38:19 -307.507804 25.673899 BFGS: 142 17:38:20 -309.236797 24.370163 BFGS: 143 17:38:20 -310.880416 24.200800 BFGS: 144 17:38:21 -312.522147 21.756569 BFGS: 145 17:38:22 -314.107617 25.613962 BFGS: 146 17:38:22 -315.716350 31.591400 BFGS: 147 17:38:23 -317.342246 33.347250 BFGS: 148 17:38:23 -318.827318 36.412454 BFGS: 149 17:38:24 -320.265338 32.962503 BFGS: 150 17:38:24 -321.432512 32.068637 BFGS: 151 17:38:25 -322.434744 28.494961 BFGS: 152 17:38:25 -323.224433 23.816042 BFGS: 153 17:38:26 -323.883186 23.890055 BFGS: 154 17:38:27 -324.457225 24.262566 BFGS: 155 17:38:27 -325.014397 24.263397 BFGS: 156 17:38:28 -325.584391 23.394790 BFGS: 157 17:38:28 -326.174859 22.764245 BFGS: 158 17:38:29 -326.755379 21.611989 BFGS: 159 17:38:30 -327.349705 21.350603 BFGS: 160 17:38:31 -327.960996 21.911740 BFGS: 161 17:38:32 -328.599559 22.203961 BFGS: 162 17:38:33 -329.263793 22.341196 BFGS: 163 17:38:34 -329.960104 22.124984 BFGS: 164 17:38:35 -330.701077 21.785842 BFGS: 165 17:38:35 -331.513057 20.913424 BFGS: 166 17:38:36 -332.429066 20.935157 BFGS: 167 17:38:36 -333.366720 20.495253 BFGS: 168 17:38:37 -334.399291 21.936054 BFGS: 169 17:38:38 -335.462942 22.738173 BFGS: 170 17:38:38 -336.556815 22.896906 BFGS: 171 17:38:38 -337.538502 22.479995 BFGS: 172 17:38:39 -338.598851 22.235098 BFGS: 173 17:38:40 -339.494235 21.567410 BFGS: 174 17:38:41 -340.452549 21.994743 BFGS: 175 17:38:42 -341.325250 21.680113 BFGS: 176 17:38:43 -342.117838 21.427616 BFGS: 177 17:38:44 -342.870909 21.798648 BFGS: 178 17:38:44 -343.601709 21.404611 BFGS: 179 17:38:45 -344.497609 22.015028 BFGS: 180 17:38:46 -345.515355 22.871799 BFGS: 181 17:38:46 -346.730334 23.400510 BFGS: 182 17:38:46 -347.768342 22.675634 BFGS: 183 17:38:47 -348.702074 23.578877 BFGS: 184 17:38:47 -349.495882 21.573202 BFGS: 185 17:38:48 -350.170789 25.313705 BFGS: 186 17:38:49 -350.599894 24.524304 BFGS: 187 17:38:49 -350.953656 27.890979 BFGS: 188 17:38:50 -351.203129 28.620343 BFGS: 189 17:38:51 -351.472490 29.523558 BFGS: 190 17:38:51 -351.738536 29.950580 BFGS: 191 17:38:52 -352.008703 30.136358 BFGS: 192 17:38:53 -352.280287 30.275429 BFGS: 193 17:38:54 -352.546368 30.292628 BFGS: 194 17:38:55 -352.811096 30.306498 BFGS: 195 17:38:56 -353.069073 30.258565 BFGS: 196 17:38:56 -353.323874 30.198630 BFGS: 197 17:38:57 -353.571854 30.098481 BFGS: 198 17:38:57 -353.816036 29.977040 BFGS: 199 17:38:58 -354.053727 29.825670 BFGS: 200 17:38:58 -354.286954 29.653501 BFGS: 201 17:38:59 -354.514232 29.457772 BFGS: 202 17:38:59 -354.736900 29.237670 BFGS: 203 17:39:00 -354.953947 28.992652 BFGS: 204 17:39:01 -355.165745 28.722863 BFGS: 205 17:39:02 -355.371811 28.438424 BFGS: 206 17:39:02 -355.572470 28.127478 BFGS: 207 17:39:03 -355.767493 27.801121 BFGS: 208 17:39:04 -355.956842 27.450153 BFGS: 209 17:39:04 -356.140529 27.089870 BFGS: 210 17:39:05 -356.318316 26.709548 BFGS: 211 17:39:06 -356.490458 26.315551 BFGS: 212 17:39:07 -356.657236 25.902042 BFGS: 213 17:39:07 -356.818679 25.471556 BFGS: 214 17:39:08 -356.974885 25.025574 BFGS: 215 17:39:08 -357.126372 24.567030 BFGS: 216 17:39:09 -357.273461 24.097369 BFGS: 217 17:39:10 -357.416711 23.618589 BFGS: 218 17:39:11 -357.556324 23.122402 BFGS: 219 17:39:12 -357.692640 22.620921 BFGS: 220 17:39:12 -357.826624 22.100734 BFGS: 221 17:39:12 -357.958341 21.578420 BFGS: 222 17:39:12 -358.088049 21.039214 BFGS: 223 17:39:13 -358.215488 20.511254 BFGS: 224 17:39:13 -358.341273 19.961415 BFGS: 225 17:39:13 -358.464614 19.432607 BFGS: 226 17:39:14 -358.586088 18.879798 BFGS: 227 17:39:15 -358.705207 18.358769 BFGS: 228 17:39:15 -358.822044 17.815999 BFGS: 229 17:39:16 -358.936640 17.311952 BFGS: 230 17:39:17 -359.049853 16.768477 BFGS: 231 17:39:18 -359.160688 16.290825 BFGS: 232 17:39:19 -359.271193 15.755292 BFGS: 233 17:39:20 -359.380172 15.305508 BFGS: 234 17:39:20 -359.489230 14.781156 BFGS: 235 17:39:21 -359.597325 14.357447 BFGS: 236 17:39:22 -359.706004 13.858360 BFGS: 237 17:39:22 -359.814063 13.449543 BFGS: 238 17:39:23 -359.922621 12.982136 BFGS: 239 17:39:23 -360.030661 12.598020 BFGS: 240 17:39:23 -360.139235 12.157384 BFGS: 241 17:39:24 -360.247018 11.958455 BFGS: 242 17:39:25 -360.355201 11.867580 BFGS: 243 17:39:26 -360.461632 11.745771 BFGS: 244 17:39:27 -360.567579 11.636589 BFGS: 245 17:39:27 -360.673140 11.482810 BFGS: 246 17:39:28 -360.777450 11.338287 BFGS: 247 17:39:29 -360.881070 11.145371 BFGS: 248 17:39:29 -360.984875 10.961881 BFGS: 249 17:39:30 -361.089006 10.731007 BFGS: 250 17:39:30 -361.195144 10.659335 BFGS: 251 17:39:30 -361.305557 10.488490 BFGS: 252 17:39:31 -361.421268 10.324923 BFGS: 253 17:39:31 -361.546595 10.051321 BFGS: 254 17:39:31 -361.680398 10.198535 BFGS: 255 17:39:32 -361.829726 10.314941 BFGS: 256 17:39:32 -361.987626 10.547842 BFGS: 257 17:39:33 -362.166661 10.325191 BFGS: 258 17:39:33 -362.346276 10.585039 BFGS: 259 17:39:34 -362.542739 10.095841 BFGS: 260 17:39:34 -362.741741 10.126655 BFGS: 261 17:39:35 -362.951023 9.568568 BFGS: 262 17:39:35 -363.164905 9.276664 BFGS: 263 17:39:36 -363.378461 8.558801 BFGS: 264 17:39:37 -363.593862 7.917475 BFGS: 265 17:39:37 -363.795644 6.913797 BFGS: 266 17:39:38 -363.992513 6.273098 BFGS: 267 17:39:38 -364.157954 5.966473 BFGS: 268 17:39:39 -364.313559 5.848385 BFGS: 269 17:39:39 -364.426219 5.675753 BFGS: 270 17:39:39 -364.624186 7.385238 BFGS: 271 17:39:39 -364.865162 7.146549 BFGS: 272 17:39:39 -365.052877 7.059595 BFGS: 273 17:39:39 -365.226735 7.210267 BFGS: 274 17:39:40 -365.384589 7.233281 BFGS: 275 17:39:40 -365.524939 7.149449 BFGS: 276 17:39:41 -365.656881 6.600419 BFGS: 277 17:39:41 -365.777195 5.987490 BFGS: 278 17:39:41 -365.890562 5.085383 BFGS: 279 17:39:42 -365.991971 5.043446 BFGS: 280 17:39:42 -366.082859 5.248684 BFGS: 281 17:39:43 -366.158992 5.437491 BFGS: 282 17:39:43 -366.227543 5.559144 BFGS: 283 17:39:44 -366.286143 5.644605 BFGS: 284 17:39:45 -366.341243 5.549417 BFGS: 285 17:39:45 -366.391096 5.394491 BFGS: 286 17:39:46 -366.441437 4.890244 BFGS: 287 17:39:46 -366.489158 4.339285 BFGS: 288 17:39:47 -366.538558 3.771845 BFGS: 289 17:39:47 -366.575520 3.486497 BFGS: 290 17:39:48 -366.595535 3.411191 BFGS: 291 17:39:48 -366.611816 2.931857 BFGS: 292 17:39:49 -366.622188 2.495997 BFGS: 293 17:39:49 -366.631934 2.191471 BFGS: 294 17:39:50 -366.643783 2.032784 BFGS: 295 17:39:50 -366.653948 2.236936 BFGS: 296 17:39:51 -366.661560 2.093370 BFGS: 297 17:39:51 -366.670141 1.892496 BFGS: 298 17:39:52 -366.680805 1.684129 BFGS: 299 17:39:52 -366.692293 1.612329 BFGS: 300 17:39:53 -366.701307 1.384973 BFGS: 301 17:39:53 -366.707798 1.220051 BFGS: 302 17:39:54 -366.712682 1.152899 BFGS: 303 17:39:54 -366.716082 1.347132 BFGS: 304 17:39:54 -366.718385 1.503994 BFGS: 305 17:39:55 -366.720220 1.617553 BFGS: 306 17:39:56 -366.722257 1.660679 BFGS: 307 17:39:56 -366.724978 1.614062 BFGS: 308 17:39:57 -366.729330 1.491967 BFGS: 309 17:39:57 -366.735986 1.161193 BFGS: 310 17:39:58 -366.742566 0.984112 BFGS: 311 17:39:58 -366.751189 1.073413 BFGS: 312 17:39:59 -366.755352 0.828527 BFGS: 313 17:39:59 -366.758793 0.640686 BFGS: 314 17:40:00 -366.761055 0.636150 BFGS: 315 17:40:00 -366.762746 0.618738 BFGS: 316 17:40:00 -366.763790 0.618899 BFGS: 317 17:40:00 -366.764510 0.584743 BFGS: 318 17:40:00 -366.765206 0.533100 BFGS: 319 17:40:01 -366.766208 0.449729 BFGS: 320 17:40:02 -366.767541 0.425002 BFGS: 321 17:40:02 -366.768940 0.455535 BFGS: 322 17:40:03 -366.769959 0.527648 BFGS: 323 17:40:03 -366.770557 0.510316 BFGS: 324 17:40:04 -366.770890 0.484204 BFGS: 325 17:40:04 -366.771215 0.523354 BFGS: 326 17:40:05 -366.771427 0.507654 BFGS: 327 17:40:06 -366.771615 0.558353 BFGS: 328 17:40:06 -366.771800 0.565474 BFGS: 329 17:40:07 -366.772023 0.531274 BFGS: 330 17:40:07 -366.772288 0.542035 BFGS: 331 17:40:08 -366.772577 0.484049 BFGS: 332 17:40:09 -366.772787 0.396965 BFGS: 333 17:40:10 -366.772929 0.313771 BFGS: 334 17:40:11 -366.773022 0.307439 BFGS: 335 17:40:11 -366.773136 0.306667 BFGS: 336 17:40:12 -366.773365 0.372590 BFGS: 337 17:40:12 -366.773716 0.445612 BFGS: 338 17:40:13 -366.774165 0.428255 BFGS: 339 17:40:13 -366.774525 0.288237 BFGS: 340 17:40:14 -366.774744 0.161045 BFGS: 341 17:40:15 -366.774899 0.147605 BFGS: 342 17:40:15 -366.775043 0.123945 BFGS: 343 17:40:16 -366.775133 0.069830 BFGS: 344 17:40:16 -366.775171 0.070912 BFGS: 345 17:40:17 -366.775178 0.073479 BFGS: 346 17:40:17 -366.775183 0.075290 BFGS: 347 17:40:18 -366.775187 0.078607 BFGS: 348 17:40:18 -366.775192 0.080996 BFGS: 349 17:40:19 -366.775199 0.079471 BFGS: 350 17:40:19 -366.775210 0.074675 BFGS: 351 17:40:20 -366.775224 0.057693 BFGS: 352 17:40:21 -366.775253 0.041053 BFGS: 353 17:40:22 -366.775263 0.023546 BFGS: 354 17:40:22 -366.775266 0.007601 BFGS: 355 17:40:23 -366.775267 0.004130 BFGS: 356 17:40:24 -366.775267 0.002167 BFGS: 357 17:40:24 -366.775267 0.000568 BFGS: 358 17:40:25 -366.775267 0.000237 BFGS: 359 17:40:25 -366.775267 0.000169 BFGS: 360 17:40:25 -366.775267 0.000061 BFGS: 361 17:40:26 -366.775267 0.000018 BFGS: 362 17:40:27 -366.775267 0.000004 BFGS: 363 17:40:28 -366.775267 0.000001 BFGS: 364 17:40:28 -366.775267 0.000001 BFGS: 365 17:40:29 -366.775267 0.000000 BFGS: 366 17:40:30 -366.775267 0.000000 BFGS: 367 17:40:30 -366.775267 0.000000 BFGS: 368 17:40:31 -366.775267 0.000000 BFGS: 369 17:40:32 -366.775267 0.000000 BFGS: 370 17:40:32 -366.775267 0.000000 BFGS: 371 17:40:33 -366.775267 0.000000 BFGS: 372 17:40:34 -366.775267 0.000000 BFGS: 373 17:40:34 -366.775267 0.000000 Minimization converged after 373 steps. Maximum force component: 9.356514624279253e-09 eV/Angstrom Maximum stress component: 2.9737714597275754e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.47098714 0.68096293 0.457176 ] [0.52456919 0.56105359 0.66582648] [0.9619401 0.75674333 0.79903748] [0.6473159 0.49610202 0.35316824] [0.50463395 0.33847179 0.80213716] [0.79222641 0.56403542 0.04278105] [0.07025208 0.52721677 0.75310089] [0.92704217 0.53753464 0.52822816] [0.12154116 0.05773069 0.14946513] [0.42626362 0.03450788 0.44440394] [0.23324945 0.53972625 0.0986406 ] [0.76017884 0.04119471 0.77210485]] cellpar = Cell([[3.2522331810943483, 0.2615267322747038, 0.5669337655610949], [-3.6354154001972714, 2.8717192934483826, -1.0598167539361127], [1.0145593692201529, 0.6730975894144583, 4.199587606452369]]) forces = [[ 2.98074949e-09 -9.99490691e-10 7.39079214e-09] [-4.34032221e-09 -5.76610561e-09 -4.75939108e-09] [-1.72505483e-09 9.35651462e-09 -2.51949943e-09] [ 3.83963591e-09 9.46606828e-10 4.68594306e-09] [ 3.75509645e-10 2.69943752e-09 1.97189173e-09] [-1.14065847e-09 -4.95396656e-09 -5.88456118e-09] [-3.46078679e-09 -1.03900707e-09 -4.03091937e-10] [ 4.31909969e-09 -2.54030785e-09 -8.17987290e-10] [-1.21108068e-09 -2.97055574e-09 -1.83329479e-09] [-9.46345987e-10 2.68161197e-09 -1.40868470e-09] [ 5.61407864e-10 -1.23832352e-09 2.75678927e-09] [ 7.47876590e-10 3.82359948e-09 8.21089572e-10]] stress = [ 5.28530791e-11 -1.77005907e-11 -4.37104097e-11 -7.10607381e-11 9.44483555e-11 2.97377146e-10] energy per atom = -30.56460560023319 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 17:40:38 -64.795477 22.565154 BFGS: 1 17:40:38 -70.723112 9.951587 BFGS: 2 17:40:38 -71.528670 12.427407 BFGS: 3 17:40:38 -72.333882 6.888520 BFGS: 4 17:40:38 -72.629926 6.597926 BFGS: 5 17:40:38 -72.894474 4.570804 BFGS: 6 17:40:38 -73.231589 3.365939 BFGS: 7 17:40:38 -73.476505 3.656324 BFGS: 8 17:40:38 -73.694450 3.831576 BFGS: 9 17:40:38 -73.915513 4.006534 BFGS: 10 17:40:38 -74.124885 4.181720 BFGS: 11 17:40:38 -74.443163 3.911313 BFGS: 12 17:40:39 -74.708616 3.808215 BFGS: 13 17:40:39 -74.974089 3.700889 BFGS: 14 17:40:39 -75.239637 3.595455 BFGS: 15 17:40:39 -75.506493 3.483025 BFGS: 16 17:40:39 -75.773235 3.548019 BFGS: 17 17:40:39 -76.044384 4.173272 BFGS: 18 17:40:40 -76.305198 4.968316 BFGS: 19 17:40:40 -76.573949 5.695385 BFGS: 20 17:40:40 -76.819424 6.632471 BFGS: 21 17:40:40 -77.153739 6.965197 BFGS: 22 17:40:40 -77.477794 7.334164 BFGS: 23 17:40:40 -77.806031 7.570882 BFGS: 24 17:40:40 -78.073820 7.817574 BFGS: 25 17:40:40 -78.471288 8.205559 BFGS: 26 17:40:40 -78.859812 8.500106 BFGS: 27 17:40:41 -79.245577 8.716256 BFGS: 28 17:40:41 -79.575870 9.899696 BFGS: 29 17:40:41 -80.034085 9.765698 BFGS: 30 17:40:41 -80.435143 9.462116 BFGS: 31 17:40:41 -80.833430 9.477203 BFGS: 32 17:40:41 -81.233373 9.199638 BFGS: 33 17:40:41 -81.633760 8.989348 BFGS: 34 17:40:41 -82.034099 8.546816 BFGS: 35 17:40:41 -82.434551 8.524326 BFGS: 36 17:40:41 -82.835211 8.362849 BFGS: 37 17:40:41 -83.238114 8.178110 BFGS: 38 17:40:41 -83.643557 7.977848 BFGS: 39 17:40:41 -84.056399 7.614263 BFGS: 40 17:40:41 -84.478037 7.359721 BFGS: 41 17:40:42 -84.912098 6.963143 BFGS: 42 17:40:42 -85.361570 6.636159 BFGS: 43 17:40:42 -85.825428 6.303803 BFGS: 44 17:40:42 -86.298531 6.030846 BFGS: 45 17:40:42 -86.709646 6.258337 BFGS: 46 17:40:43 -87.562926 6.209699 BFGS: 47 17:40:43 -88.663088 6.480955 BFGS: 48 17:40:43 -89.635774 6.826319 BFGS: 49 17:40:43 -90.971530 6.438345 BFGS: 50 17:40:44 -92.305859 7.644657 BFGS: 51 17:40:44 -93.342491 8.968415 BFGS: 52 17:40:45 -94.826299 10.450505 BFGS: 53 17:40:45 -96.354569 11.063597 BFGS: 54 17:40:45 -97.793793 8.341015 BFGS: 55 17:40:46 -99.379608 7.511305 BFGS: 56 17:40:47 -100.802311 9.719861 BFGS: 57 17:40:48 -102.218694 16.549749 BFGS: 58 17:40:48 -103.623532 25.120502 BFGS: 59 17:40:49 -105.050172 35.256244 BFGS: 60 17:40:50 -106.607373 44.633512 BFGS: 61 17:40:50 -108.031416 46.076174 BFGS: 62 17:40:50 -109.796314 43.199522 BFGS: 63 17:40:51 -111.614000 38.065101 BFGS: 64 17:40:51 -113.631521 33.227718 BFGS: 65 17:40:52 -115.891571 29.467938 BFGS: 66 17:40:53 -118.363258 26.648336 BFGS: 67 17:40:53 -120.879614 23.712060 BFGS: 68 17:40:54 -123.313813 20.825248 BFGS: 69 17:40:54 -125.374713 17.331372 BFGS: 70 17:40:54 -127.513432 15.042475 BFGS: 71 17:40:55 -129.389024 14.682936 BFGS: 72 17:40:55 -131.327056 15.265728 BFGS: 73 17:40:56 -133.152390 15.601155 BFGS: 74 17:40:56 -134.970377 15.564974 BFGS: 75 17:40:56 -136.765467 15.359527 BFGS: 76 17:40:57 -138.572963 15.449296 BFGS: 77 17:40:58 -140.367082 16.024164 BFGS: 78 17:40:58 -142.180685 17.343883 BFGS: 79 17:40:59 -143.956649 18.223807 BFGS: 80 17:40:59 -145.728533 18.594778 BFGS: 81 17:41:00 -147.376000 20.878128 BFGS: 82 17:41:01 -149.063215 23.348305 BFGS: 83 17:41:01 -150.509147 23.564717 BFGS: 84 17:41:02 -152.119498 24.059882 BFGS: 85 17:41:03 -153.458800 22.259629 BFGS: 86 17:41:03 -154.821384 19.852129 BFGS: 87 17:41:04 -156.079340 17.124277 BFGS: 88 17:41:04 -157.296202 17.382582 BFGS: 89 17:41:05 -158.509072 16.961792 BFGS: 90 17:41:05 -159.713702 17.249733 BFGS: 91 17:41:05 -160.950113 17.050690 BFGS: 92 17:41:06 -162.111948 19.026318 BFGS: 93 17:41:06 -163.259651 21.443883 BFGS: 94 17:41:06 -164.407614 22.577316 BFGS: 95 17:41:07 -165.643119 23.942626 BFGS: 96 17:41:07 -166.893519 24.299921 BFGS: 97 17:41:08 -168.136596 24.714757 BFGS: 98 17:41:08 -169.408868 24.739604 BFGS: 99 17:41:08 -170.696391 24.720204 BFGS: 100 17:41:09 -171.998925 24.619931 BFGS: 101 17:41:09 -173.304025 25.678319 BFGS: 102 17:41:09 -174.615000 26.607288 BFGS: 103 17:41:09 -175.917630 27.357980 BFGS: 104 17:41:10 -177.200666 27.864743 BFGS: 105 17:41:10 -178.411157 27.999911 BFGS: 106 17:41:10 -179.568738 27.697200 BFGS: 107 17:41:10 -180.685062 27.016154 BFGS: 108 17:41:11 -181.845998 26.231566 BFGS: 109 17:41:12 -182.991561 25.455022 BFGS: 110 17:41:13 -184.145442 24.752253 BFGS: 111 17:41:13 -185.503296 23.430161 BFGS: 112 17:41:14 -186.914317 24.255774 BFGS: 113 17:41:15 -188.321267 25.269073 BFGS: 114 17:41:15 -189.825766 26.451320 BFGS: 115 17:41:16 -191.474660 27.277050 BFGS: 116 17:41:16 -193.367717 28.484251 BFGS: 117 17:41:17 -195.525162 28.517734 BFGS: 118 17:41:18 -197.580853 28.000050 BFGS: 119 17:41:18 -200.178627 28.901404 BFGS: 120 17:41:19 -202.610089 28.698643 BFGS: 121 17:41:20 -204.836285 28.056342 BFGS: 122 17:41:20 -207.097132 27.194684 BFGS: 123 17:41:21 -209.322346 25.925311 BFGS: 124 17:41:22 -211.623633 24.494976 BFGS: 125 17:41:22 -213.846602 23.050447 BFGS: 126 17:41:22 -215.993124 21.923124 BFGS: 127 17:41:23 -218.094988 21.114656 BFGS: 128 17:41:23 -220.177922 20.774202 BFGS: 129 17:41:24 -222.248224 21.668410 BFGS: 130 17:41:24 -224.317344 23.906264 BFGS: 131 17:41:25 -226.381839 28.336860 BFGS: 132 17:41:25 -228.446936 32.451497 BFGS: 133 17:41:26 -230.512172 37.837621 BFGS: 134 17:41:26 -232.559715 42.554073 BFGS: 135 17:41:27 -234.595129 48.835534 BFGS: 136 17:41:27 -236.558738 53.092426 BFGS: 137 17:41:27 -238.439049 58.299412 BFGS: 138 17:41:28 -240.186085 61.304611 BFGS: 139 17:41:29 -241.829988 64.101174 BFGS: 140 17:41:29 -243.414253 65.972621 BFGS: 141 17:41:29 -244.969957 67.605632 BFGS: 142 17:41:30 -246.511987 68.932742 BFGS: 143 17:41:31 -248.038915 70.034973 BFGS: 144 17:41:32 -249.547792 72.619840 BFGS: 145 17:41:32 -251.034007 75.144032 BFGS: 146 17:41:32 -252.487353 78.719093 BFGS: 147 17:41:32 -253.906254 80.771739 BFGS: 148 17:41:33 -255.281530 84.542329 BFGS: 149 17:41:33 -256.617483 86.354895 BFGS: 150 17:41:34 -257.918767 89.448005 BFGS: 151 17:41:35 -259.187362 91.323812 BFGS: 152 17:41:35 -260.436640 93.472275 BFGS: 153 17:41:36 -261.670082 94.986841 BFGS: 154 17:41:37 -262.900842 96.364520 BFGS: 155 17:41:37 -264.133830 97.263410 BFGS: 156 17:41:37 -265.376051 97.943711 BFGS: 157 17:41:38 -266.630708 98.126751 BFGS: 158 17:41:39 -267.906817 97.970978 BFGS: 159 17:41:39 -269.181460 97.396850 BFGS: 160 17:41:40 -270.472157 96.057708 BFGS: 161 17:41:41 -271.760059 94.472933 BFGS: 162 17:41:42 -273.061924 91.670846 BFGS: 163 17:41:42 -274.379880 88.945050 BFGS: 164 17:41:43 -275.707943 84.435475 BFGS: 165 17:41:44 -277.093307 80.707734 BFGS: 166 17:41:44 -278.544007 77.439790 BFGS: 167 17:41:45 -280.088585 77.441498 BFGS: 168 17:41:45 -281.734875 78.480119 BFGS: 169 17:41:46 -283.464000 76.829380 BFGS: 170 17:41:46 -285.414633 75.902012 BFGS: 171 17:41:47 -287.556755 73.754732 BFGS: 172 17:41:47 -290.011689 70.077667 BFGS: 173 17:41:48 -293.068058 64.564702 BFGS: 174 17:41:48 -296.225249 59.946052 BFGS: 175 17:41:49 -298.962926 52.978925 BFGS: 176 17:41:50 -301.944771 48.590253 BFGS: 177 17:41:51 -304.415350 42.213413 BFGS: 178 17:41:52 -306.972880 37.985604 BFGS: 179 17:41:52 -309.276395 35.199094 BFGS: 180 17:41:52 -311.584532 32.224004 BFGS: 181 17:41:52 -313.628711 30.172672 BFGS: 182 17:41:53 -315.449073 26.790157 BFGS: 183 17:41:53 -316.974397 24.342321 BFGS: 184 17:41:53 -318.410896 21.062896 BFGS: 185 17:41:53 -319.762280 18.261406 BFGS: 186 17:41:53 -321.036275 14.659095 BFGS: 187 17:41:53 -321.963726 13.286433 BFGS: 188 17:41:53 -322.840331 13.779635 BFGS: 189 17:41:53 -323.639929 15.179548 BFGS: 190 17:41:54 -324.281250 15.166013 BFGS: 191 17:41:54 -324.757143 15.102791 BFGS: 192 17:41:55 -324.992371 14.478629 BFGS: 193 17:41:55 -325.264707 14.168562 BFGS: 194 17:41:56 -325.691695 13.256345 BFGS: 195 17:41:57 -326.080527 12.732782 BFGS: 196 17:41:57 -326.453927 14.709994 BFGS: 197 17:41:57 -326.814253 15.561135 BFGS: 198 17:41:58 -327.182294 15.274353 BFGS: 199 17:41:58 -327.557679 13.728395 BFGS: 200 17:41:59 -327.979859 15.656797 BFGS: 201 17:41:59 -328.472060 18.474002 BFGS: 202 17:42:00 -329.021068 20.591950 BFGS: 203 17:42:01 -329.622339 22.913325 BFGS: 204 17:42:01 -330.275500 25.363849 BFGS: 205 17:42:02 -330.935662 27.816624 BFGS: 206 17:42:03 -331.610953 30.164914 BFGS: 207 17:42:04 -332.295496 32.308856 BFGS: 208 17:42:05 -332.995150 34.445338 BFGS: 209 17:42:05 -333.718822 35.884898 BFGS: 210 17:42:06 -334.463601 38.489585 BFGS: 211 17:42:07 -335.292893 38.171497 BFGS: 212 17:42:08 -336.135324 41.267473 BFGS: 213 17:42:08 -337.145043 41.768711 BFGS: 214 17:42:09 -338.150215 43.117274 BFGS: 215 17:42:10 -339.140153 43.252875 BFGS: 216 17:42:11 -340.201756 41.974037 BFGS: 217 17:42:12 -341.289482 40.093633 BFGS: 218 17:42:12 -342.415231 37.243658 BFGS: 219 17:42:12 -343.563012 32.494569 BFGS: 220 17:42:13 -344.652563 32.361390 BFGS: 221 17:42:13 -345.815195 32.323882 BFGS: 222 17:42:14 -346.959798 31.300922 BFGS: 223 17:42:14 -348.114603 31.312715 BFGS: 224 17:42:15 -349.204882 29.807284 BFGS: 225 17:42:15 -350.278132 29.461787 BFGS: 226 17:42:16 -351.257375 28.095615 BFGS: 227 17:42:16 -352.222058 27.155088 BFGS: 228 17:42:17 -353.098761 26.208683 BFGS: 229 17:42:17 -353.951133 24.868574 BFGS: 230 17:42:18 -354.753532 24.061099 BFGS: 231 17:42:18 -355.524758 23.482668 BFGS: 232 17:42:19 -356.268453 22.330908 BFGS: 233 17:42:20 -356.982929 22.227289 BFGS: 234 17:42:20 -357.685567 20.814700 BFGS: 235 17:42:20 -358.363825 20.282228 BFGS: 236 17:42:21 -359.041228 19.426492 BFGS: 237 17:42:22 -359.696958 20.919808 BFGS: 238 17:42:22 -360.363769 21.704033 BFGS: 239 17:42:22 -361.010883 23.498419 BFGS: 240 17:42:23 -361.686220 24.203845 BFGS: 241 17:42:24 -362.358597 25.797697 BFGS: 242 17:42:25 -363.066179 26.414647 BFGS: 243 17:42:26 -363.721538 27.311494 BFGS: 244 17:42:27 -364.370544 27.549740 BFGS: 245 17:42:28 -365.009431 27.789714 BFGS: 246 17:42:28 -365.654577 27.593069 BFGS: 247 17:42:29 -366.303554 27.289076 BFGS: 248 17:42:30 -366.966609 26.571647 BFGS: 249 17:42:30 -367.642612 25.639830 BFGS: 250 17:42:31 -368.347552 24.237033 BFGS: 251 17:42:31 -369.071820 23.015306 BFGS: 252 17:42:31 -369.797872 21.460632 BFGS: 253 17:42:32 -370.506177 20.388043 BFGS: 254 17:42:33 -371.218413 19.798838 BFGS: 255 17:42:33 -371.896304 18.576428 BFGS: 256 17:42:33 -372.596820 18.961523 BFGS: 257 17:42:33 -373.263819 18.129341 BFGS: 258 17:42:33 -373.990876 19.037994 BFGS: 259 17:42:33 -374.609511 19.593048 BFGS: 260 17:42:33 -375.246857 21.029065 BFGS: 261 17:42:33 -375.849549 22.321731 BFGS: 262 17:42:33 -376.419165 22.653144 BFGS: 263 17:42:33 -376.939636 22.926280 BFGS: 264 17:42:33 -377.405379 22.301603 BFGS: 265 17:42:34 -377.775429 21.591900 BFGS: 266 17:42:34 -378.091053 20.651998 BFGS: 267 17:42:34 -378.355880 19.451610 BFGS: 268 17:42:34 -378.581760 18.294790 BFGS: 269 17:42:34 -378.764031 16.789186 BFGS: 270 17:42:34 -378.897184 15.357238 BFGS: 271 17:42:34 -378.992007 14.561012 BFGS: 272 17:42:34 -379.128655 13.811373 BFGS: 273 17:42:34 -379.255680 13.578456 BFGS: 274 17:42:34 -379.353661 13.352879 BFGS: 275 17:42:34 -379.518370 14.139408 BFGS: 276 17:42:34 -379.674547 16.159329 BFGS: 277 17:42:34 -379.810783 16.407695 BFGS: 278 17:42:35 -379.932606 16.676406 BFGS: 279 17:42:35 -380.045423 16.414642 BFGS: 280 17:42:35 -380.152459 16.342706 BFGS: 281 17:42:35 -380.256825 16.141020 BFGS: 282 17:42:35 -380.358675 16.079571 BFGS: 283 17:42:35 -380.459735 15.984403 BFGS: 284 17:42:35 -380.559635 15.947882 BFGS: 285 17:42:35 -380.660151 15.884526 BFGS: 286 17:42:35 -380.760724 15.803572 BFGS: 287 17:42:35 -380.861912 15.655867 BFGS: 288 17:42:35 -380.961060 15.481153 BFGS: 289 17:42:35 -381.058734 15.258700 BFGS: 290 17:42:36 -381.153253 15.013321 BFGS: 291 17:42:36 -381.244882 14.744720 BFGS: 292 17:42:37 -381.332425 14.469054 BFGS: 293 17:42:37 -381.416257 14.198735 BFGS: 294 17:42:38 -381.495754 13.944686 BFGS: 295 17:42:39 -381.571733 13.720265 BFGS: 296 17:42:39 -381.643027 13.534943 BFGS: 297 17:42:40 -381.710197 13.396709 BFGS: 298 17:42:41 -381.771451 13.287081 BFGS: 299 17:42:41 -381.826990 13.193096 BFGS: 300 17:42:41 -381.875004 13.081678 BFGS: 301 17:42:42 -381.915704 12.986028 BFGS: 302 17:42:42 -381.948406 12.930184 BFGS: 303 17:42:43 -381.977334 13.016405 BFGS: 304 17:42:44 -382.004057 13.171629 BFGS: 305 17:42:44 -382.052973 13.544125 BFGS: 306 17:42:45 -382.143397 14.172470 BFGS: 307 17:42:45 -382.219327 14.464752 BFGS: 308 17:42:46 -382.298907 14.529380 BFGS: 309 17:42:46 -382.377673 14.770429 BFGS: 310 17:42:47 -382.458519 14.963755 BFGS: 311 17:42:47 -382.538342 15.072507 BFGS: 312 17:42:48 -382.617445 14.730232 BFGS: 313 17:42:49 -382.681255 14.262715 BFGS: 314 17:42:49 -382.741187 13.656732 BFGS: 315 17:42:50 -382.798844 13.050445 BFGS: 316 17:42:50 -382.854326 12.409890 BFGS: 317 17:42:51 -382.906926 11.803266 BFGS: 318 17:42:52 -382.956398 11.227508 BFGS: 319 17:42:52 -383.002669 10.679963 BFGS: 320 17:42:53 -383.045964 10.168193 BFGS: 321 17:42:53 -383.086409 9.678745 BFGS: 322 17:42:54 -383.124414 9.221838 BFGS: 323 17:42:54 -383.160466 8.788070 BFGS: 324 17:42:55 -383.194883 8.772277 BFGS: 325 17:42:56 -383.228106 8.788608 BFGS: 326 17:42:56 -383.260298 8.804576 BFGS: 327 17:42:56 -383.291975 8.807621 BFGS: 328 17:42:57 -383.323093 8.813381 BFGS: 329 17:42:58 -383.354863 8.816528 BFGS: 330 17:42:59 -383.387299 8.842871 BFGS: 331 17:43:00 -383.411440 8.900951 BFGS: 332 17:43:00 -383.438704 8.934149 BFGS: 333 17:43:01 -383.456785 9.046513 BFGS: 334 17:43:02 -383.470572 9.116392 BFGS: 335 17:43:02 -383.480761 9.259804 BFGS: 336 17:43:03 -383.494489 9.322669 BFGS: 337 17:43:04 -383.505107 9.492444 BFGS: 338 17:43:05 -383.518657 9.467240 BFGS: 339 17:43:05 -383.534628 9.326559 BFGS: 340 17:43:06 -383.555303 9.103268 BFGS: 341 17:43:07 -383.579832 8.808747 BFGS: 342 17:43:08 -383.607027 8.477524 BFGS: 343 17:43:08 -383.634018 8.133132 BFGS: 344 17:43:09 -383.658964 7.786833 BFGS: 345 17:43:09 -383.679049 7.461707 BFGS: 346 17:43:09 -383.693839 7.183739 BFGS: 347 17:43:10 -383.703732 6.954181 BFGS: 348 17:43:11 -383.711075 6.788043 BFGS: 349 17:43:12 -383.717274 6.658605 BFGS: 350 17:43:13 -383.724320 6.596322 BFGS: 351 17:43:13 -383.730838 6.490822 BFGS: 352 17:43:14 -383.738685 6.437456 BFGS: 353 17:43:15 -383.745613 6.308592 BFGS: 354 17:43:16 -383.753298 6.182491 BFGS: 355 17:43:16 -383.760759 6.027135 BFGS: 356 17:43:17 -383.768656 5.865360 BFGS: 357 17:43:17 -383.776645 5.694061 BFGS: 358 17:43:18 -383.785037 5.519973 BFGS: 359 17:43:18 -383.793663 5.345114 BFGS: 360 17:43:19 -383.802725 5.166810 BFGS: 361 17:43:20 -383.812096 4.988198 BFGS: 362 17:43:20 -383.821927 4.810372 BFGS: 363 17:43:21 -383.832123 4.632989 BFGS: 364 17:43:22 -383.842838 4.458600 BFGS: 365 17:43:22 -383.853941 4.285074 BFGS: 366 17:43:23 -383.865606 4.114848 BFGS: 367 17:43:24 -383.877543 3.944533 BFGS: 368 17:43:25 -383.890203 3.780011 BFGS: 369 17:43:25 -383.902624 3.608680 BFGS: 370 17:43:26 -383.916571 3.453655 BFGS: 371 17:43:27 -383.928523 3.270648 BFGS: 372 17:43:27 -383.943202 3.119791 BFGS: 373 17:43:28 -383.955778 2.939507 BFGS: 374 17:43:29 -383.969936 2.774387 BFGS: 375 17:43:30 -383.983113 2.592878 BFGS: 376 17:43:31 -383.997025 2.419838 BFGS: 377 17:43:31 -384.010194 2.233416 BFGS: 378 17:43:32 -384.023832 2.051551 BFGS: 379 17:43:33 -384.036321 1.857386 BFGS: 380 17:43:33 -384.049572 1.673759 BFGS: 381 17:43:34 -384.060600 1.570296 BFGS: 382 17:43:34 -384.073531 1.446625 BFGS: 383 17:43:35 -384.082463 1.332411 BFGS: 384 17:43:35 -384.093501 1.178990 BFGS: 385 17:43:36 -384.101544 1.024708 BFGS: 386 17:43:36 -384.110706 0.802574 BFGS: 387 17:43:37 -384.116266 0.815224 BFGS: 388 17:43:38 -384.120238 0.765819 BFGS: 389 17:43:39 -384.122658 0.620429 BFGS: 390 17:43:40 -384.123617 0.592089 BFGS: 391 17:43:40 -384.124476 0.540408 BFGS: 392 17:43:40 -384.125225 0.517815 BFGS: 393 17:43:41 -384.128102 0.534228 BFGS: 394 17:43:42 -384.129101 0.483780 BFGS: 395 17:43:43 -384.130778 0.432518 BFGS: 396 17:43:44 -384.131785 0.435252 BFGS: 397 17:43:44 -384.132431 0.409153 BFGS: 398 17:43:45 -384.132835 0.383698 BFGS: 399 17:43:46 -384.133142 0.348183 BFGS: 400 17:43:47 -384.133409 0.329367 BFGS: 401 17:43:47 -384.133578 0.353907 BFGS: 402 17:43:48 -384.133673 0.351009 BFGS: 403 17:43:49 -384.133748 0.343741 BFGS: 404 17:43:50 -384.133843 0.315427 BFGS: 405 17:43:50 -384.133966 0.281834 BFGS: 406 17:43:51 -384.134106 0.229202 BFGS: 407 17:43:52 -384.134256 0.158665 BFGS: 408 17:43:52 -384.134409 0.095820 BFGS: 409 17:43:53 -384.134530 0.067187 BFGS: 410 17:43:54 -384.134588 0.039612 BFGS: 411 17:43:54 -384.134604 0.016900 BFGS: 412 17:43:54 -384.134608 0.008386 BFGS: 413 17:43:55 -384.134609 0.007007 BFGS: 414 17:43:56 -384.134610 0.004956 BFGS: 415 17:43:56 -384.134610 0.002068 BFGS: 416 17:43:57 -384.134610 0.000798 BFGS: 417 17:43:58 -384.134610 0.000436 BFGS: 418 17:43:58 -384.134610 0.000221 BFGS: 419 17:43:59 -384.134610 0.000093 BFGS: 420 17:44:00 -384.134610 0.000044 BFGS: 421 17:44:00 -384.134610 0.000021 BFGS: 422 17:44:01 -384.134610 0.000010 BFGS: 423 17:44:02 -384.134610 0.000006 BFGS: 424 17:44:03 -384.134610 0.000002 BFGS: 425 17:44:03 -384.134610 0.000001 BFGS: 426 17:44:04 -384.134610 0.000000 BFGS: 427 17:44:04 -384.134610 0.000000 BFGS: 428 17:44:04 -384.134610 0.000000 BFGS: 429 17:44:05 -384.134610 0.000000 BFGS: 430 17:44:05 -384.134610 0.000000 BFGS: 431 17:44:06 -384.134610 0.000000 BFGS: 432 17:44:07 -384.134610 0.000000 BFGS: 433 17:44:07 -384.134610 0.000000 Minimization converged after 433 steps. Maximum force component: 1.0713606439505252e-08 eV/Angstrom Maximum stress component: 3.720872185533666e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[9.68401524e-01 9.99520265e-01 2.92633361e-02] [3.15984752e-02 4.79734296e-04 6.14386664e-01] [2.56054017e-01 2.50065543e-02 1.92739056e-01] [3.95268450e-03 2.81428664e-01 6.15946773e-01] [6.68067487e-01 1.44746171e-01 6.12829803e-02] [3.31932513e-01 8.55253829e-01 5.82367020e-01] [9.96047315e-01 7.18571336e-01 2.77032268e-02] [7.43945983e-01 9.74993445e-01 4.50910944e-01] [5.21904651e-01 2.51955679e-01 5.13782132e-01] [4.78095349e-01 7.48044320e-01 1.29867868e-01] [8.30999500e-01 6.07728798e-01 6.45438029e-01] [1.69000500e-01 3.92271202e-01 9.98211971e-01]] cellpar = Cell([[3.392776085779338, -0.9133223874414713, -0.026814769066105096], [0.005834435190745247, 3.9142883457139352, 2.5237867471939777], [0.9841564496162942, -0.1437944441846745, 3.0818815707474685]]) forces = [[ 4.78948411e-09 -1.42339233e-09 -4.20977981e-10] [-8.27324036e-10 6.83529780e-09 -2.91252261e-09] [-1.07136064e-08 -5.01752485e-11 4.43036554e-09] [ 3.97254106e-10 8.66508401e-11 -6.70257389e-09] [ 3.11571414e-09 -1.98602757e-09 1.46333209e-09] [ 4.40853267e-09 3.19671757e-11 -2.85754097e-09] [-1.08094241e-09 -9.18460925e-10 2.88153756e-10] [-2.61465603e-10 2.71612753e-10 1.64851201e-09] [-1.45228143e-09 -1.31145213e-09 7.32046394e-09] [-1.17612915e-10 2.54775404e-10 4.09771927e-10] [-9.36010965e-11 -2.95251206e-09 7.01048233e-10] [ 1.83586556e-09 1.16171435e-09 -3.36802293e-09]] stress = [ 2.27087796e-10 -5.52565092e-11 -9.51762234e-11 -3.13483286e-10 3.72087219e-10 -4.08895891e-12] energy per atom = -32.01121749873554 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 17:44:09 -70.515297 43.622723 BFGS: 1 17:44:09 -77.578164 24.212069 BFGS: 2 17:44:10 -81.684016 24.371805 BFGS: 3 17:44:10 -84.392498 20.616262 BFGS: 4 17:44:10 -86.027793 15.810434 BFGS: 5 17:44:10 -88.096840 6.657909 BFGS: 6 17:44:10 -89.315043 4.439522 BFGS: 7 17:44:10 -90.364553 4.358552 BFGS: 8 17:44:10 -91.247017 5.043409 BFGS: 9 17:44:10 -92.011293 5.491451 BFGS: 10 17:44:10 -92.726990 5.868588 BFGS: 11 17:44:10 -93.423120 6.206185 BFGS: 12 17:44:10 -94.116419 6.519257 BFGS: 13 17:44:10 -94.813001 6.807051 BFGS: 14 17:44:11 -95.513543 7.315487 BFGS: 15 17:44:11 -96.215607 8.056191 BFGS: 16 17:44:11 -96.917938 8.871093 BFGS: 17 17:44:11 -97.619552 9.687800 BFGS: 18 17:44:12 -98.318678 10.988931 BFGS: 19 17:44:12 -99.015858 12.606294 BFGS: 20 17:44:12 -99.706332 14.268891 BFGS: 21 17:44:12 -100.394394 15.810781 BFGS: 22 17:44:12 -101.079199 17.344107 BFGS: 23 17:44:12 -101.765339 18.855060 BFGS: 24 17:44:13 -102.444794 20.770084 BFGS: 25 17:44:13 -103.154431 21.748676 BFGS: 26 17:44:13 -104.072517 21.474378 BFGS: 27 17:44:13 -105.108843 22.827754 BFGS: 28 17:44:14 -106.433391 22.710354 BFGS: 29 17:44:14 -108.023971 23.460766 BFGS: 30 17:44:14 -109.762177 23.492863 BFGS: 31 17:44:14 -111.389338 23.286312 BFGS: 32 17:44:14 -112.707897 23.357591 BFGS: 33 17:44:15 -113.977943 23.145115 BFGS: 34 17:44:16 -115.240100 22.871656 BFGS: 35 17:44:16 -116.426905 22.771717 BFGS: 36 17:44:16 -117.585213 23.918016 BFGS: 37 17:44:16 -118.791940 29.824894 BFGS: 38 17:44:17 -119.996568 35.155286 BFGS: 39 17:44:17 -121.252106 40.042541 BFGS: 40 17:44:18 -122.562233 43.928814 BFGS: 41 17:44:19 -123.711306 45.338243 BFGS: 42 17:44:19 -124.867284 47.274299 BFGS: 43 17:44:19 -126.001359 50.478717 BFGS: 44 17:44:19 -127.152331 54.078842 BFGS: 45 17:44:20 -128.293003 57.085831 BFGS: 46 17:44:20 -129.434783 59.733769 BFGS: 47 17:44:21 -130.545539 61.418456 BFGS: 48 17:44:21 -131.633564 62.280983 BFGS: 49 17:44:21 -132.668211 61.662065 BFGS: 50 17:44:21 -133.656537 60.136823 BFGS: 51 17:44:22 -134.609959 57.505567 BFGS: 52 17:44:22 -135.507029 63.069638 BFGS: 53 17:44:22 -136.582820 71.504076 BFGS: 54 17:44:23 -137.721098 78.429067 BFGS: 55 17:44:24 -138.710446 88.124570 BFGS: 56 17:44:24 -139.722279 97.646995 BFGS: 57 17:44:24 -140.784983 107.930375 BFGS: 58 17:44:25 -141.813765 112.941316 BFGS: 59 17:44:25 -142.819106 121.335599 BFGS: 60 17:44:25 -144.069978 127.754620 BFGS: 61 17:44:26 -145.421191 133.694623 BFGS: 62 17:44:26 -146.836444 141.420712 BFGS: 63 17:44:27 -148.411784 146.298889 BFGS: 64 17:44:28 -150.068775 151.452675 BFGS: 65 17:44:28 -151.816383 154.754571 BFGS: 66 17:44:29 -153.570722 155.238199 BFGS: 67 17:44:30 -155.280905 153.951064 BFGS: 68 17:44:31 -157.262518 151.634225 BFGS: 69 17:44:31 -159.271548 146.349016 BFGS: 70 17:44:32 -161.314175 141.547142 BFGS: 71 17:44:33 -163.415682 137.312370 BFGS: 72 17:44:34 -165.632973 128.785740 BFGS: 73 17:44:35 -167.909099 125.001632 BFGS: 74 17:44:35 -170.505047 117.657342 BFGS: 75 17:44:36 -172.874661 111.891547 BFGS: 76 17:44:37 -175.555288 106.723533 BFGS: 77 17:44:37 -178.449929 100.004983 BFGS: 78 17:44:38 -182.122151 92.855060 BFGS: 79 17:44:39 -185.674377 85.358714 BFGS: 80 17:44:40 -189.566992 78.094927 BFGS: 81 17:44:40 -193.305398 70.573410 BFGS: 82 17:44:40 -196.927057 64.043432 BFGS: 83 17:44:41 -200.129635 57.859489 BFGS: 84 17:44:41 -203.269736 51.943139 BFGS: 85 17:44:42 -205.828970 46.545330 BFGS: 86 17:44:42 -208.197306 42.108626 BFGS: 87 17:44:42 -210.020924 38.854265 BFGS: 88 17:44:43 -211.753071 35.941712 BFGS: 89 17:44:43 -213.246092 34.082850 BFGS: 90 17:44:43 -214.672896 31.784016 BFGS: 91 17:44:44 -216.017762 30.014885 BFGS: 92 17:44:44 -217.341116 27.780186 BFGS: 93 17:44:45 -218.646561 25.702817 BFGS: 94 17:44:45 -219.991798 23.282716 BFGS: 95 17:44:46 -221.353594 21.567092 BFGS: 96 17:44:46 -222.747425 20.342329 BFGS: 97 17:44:47 -224.107108 19.261941 BFGS: 98 17:44:47 -225.480954 18.244388 BFGS: 99 17:44:47 -226.796636 17.479680 BFGS: 100 17:44:48 -228.117352 16.902309 BFGS: 101 17:44:48 -229.421868 16.613255 BFGS: 102 17:44:49 -230.735569 16.438738 BFGS: 103 17:44:49 -232.038912 16.387583 BFGS: 104 17:44:50 -233.320813 16.351212 BFGS: 105 17:44:50 -234.576635 16.609272 BFGS: 106 17:44:51 -235.796866 16.922723 BFGS: 107 17:44:51 -236.984165 17.408067 BFGS: 108 17:44:51 -238.131967 17.901834 BFGS: 109 17:44:51 -239.250311 18.217024 BFGS: 110 17:44:51 -240.337873 18.568401 BFGS: 111 17:44:52 -241.406331 18.971177 BFGS: 112 17:44:52 -242.455073 19.434242 BFGS: 113 17:44:52 -243.531025 19.855809 BFGS: 114 17:44:52 -244.586067 20.431678 BFGS: 115 17:44:53 -245.659963 20.864518 BFGS: 116 17:44:54 -246.747833 21.324797 BFGS: 117 17:44:55 -247.843333 21.776977 BFGS: 118 17:44:55 -248.951453 22.236084 BFGS: 119 17:44:56 -250.063370 22.703702 BFGS: 120 17:44:57 -251.182292 23.185597 BFGS: 121 17:44:57 -252.314054 23.682870 BFGS: 122 17:44:58 -253.457395 24.371640 BFGS: 123 17:44:58 -254.624268 25.723242 BFGS: 124 17:44:59 -255.811829 27.391986 BFGS: 125 17:44:59 -257.016796 29.338220 BFGS: 126 17:44:59 -258.234738 31.604186 BFGS: 127 17:44:59 -259.453588 34.097649 BFGS: 128 17:44:59 -260.674595 36.734675 BFGS: 129 17:45:00 -261.888538 39.679030 BFGS: 130 17:45:01 -263.101136 42.379097 BFGS: 131 17:45:01 -264.312602 45.759695 BFGS: 132 17:45:02 -265.520995 48.550116 BFGS: 133 17:45:02 -266.738475 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17:47:24 -359.886470 4.682510 BFGS: 504 17:47:25 -359.889053 4.756767 BFGS: 505 17:47:25 -359.891727 4.791659 BFGS: 506 17:47:25 -359.895057 4.843066 BFGS: 507 17:47:26 -359.898599 4.902823 BFGS: 508 17:47:26 -359.902805 4.948493 BFGS: 509 17:47:26 -359.907738 4.979339 BFGS: 510 17:47:27 -359.913227 4.998198 BFGS: 511 17:47:27 -359.920071 4.947099 BFGS: 512 17:47:27 -359.926580 4.911230 BFGS: 513 17:47:28 -359.930909 4.777376 BFGS: 514 17:47:28 -359.938879 4.673122 BFGS: 515 17:47:28 -359.947201 4.567544 BFGS: 516 17:47:29 -359.956806 4.471201 BFGS: 517 17:47:29 -359.967374 4.381652 BFGS: 518 17:47:30 -359.978617 4.297658 BFGS: 519 17:47:30 -359.990436 4.218143 BFGS: 520 17:47:30 -360.002733 4.141828 BFGS: 521 17:47:31 -360.015461 4.068454 BFGS: 522 17:47:31 -360.028518 3.996766 BFGS: 523 17:47:32 -360.041895 3.927278 BFGS: 524 17:47:32 -360.055547 3.859540 BFGS: 525 17:47:33 -360.069449 3.793561 BFGS: 526 17:47:33 -360.083581 3.729269 BFGS: 527 17:47:33 -360.098026 3.668738 BFGS: 528 17:47:33 -360.112465 3.607193 BFGS: 529 17:47:33 -360.127232 3.550325 BFGS: 530 17:47:34 -360.142052 3.492064 BFGS: 531 17:47:34 -360.156870 3.436353 BFGS: 532 17:47:35 -360.171855 3.383631 BFGS: 533 17:47:35 -360.186689 3.329521 BFGS: 534 17:47:36 -360.201037 3.282735 BFGS: 535 17:47:36 -360.215636 3.228984 BFGS: 536 17:47:36 -360.228540 3.191891 BFGS: 537 17:47:37 -360.242730 3.140277 BFGS: 538 17:47:37 -360.254119 3.108577 BFGS: 539 17:47:38 -360.267231 3.069216 BFGS: 540 17:47:38 -360.277783 3.023505 BFGS: 541 17:47:39 -360.289040 3.015097 BFGS: 542 17:47:39 -360.298397 2.952520 BFGS: 543 17:47:40 -360.307865 2.954522 BFGS: 544 17:47:40 -360.316282 2.910757 BFGS: 545 17:47:40 -360.324113 2.904470 BFGS: 546 17:47:41 -360.331378 2.880585 BFGS: 547 17:47:41 -360.337831 2.875358 BFGS: 548 17:47:42 -360.344193 2.866035 BFGS: 549 17:47:42 -360.349436 2.862916 BFGS: 550 17:47:43 -360.355048 2.869616 BFGS: 551 17:47:43 -360.359441 2.859758 BFGS: 552 17:47:44 -360.364219 2.874888 BFGS: 553 17:47:44 -360.368247 2.861380 BFGS: 554 17:47:44 -360.372523 2.872392 BFGS: 555 17:47:45 -360.376427 2.853860 BFGS: 556 17:47:45 -360.380511 2.853053 BFGS: 557 17:47:46 -360.384418 2.824980 BFGS: 558 17:47:46 -360.388526 2.810359 BFGS: 559 17:47:47 -360.392383 2.769158 BFGS: 560 17:47:47 -360.396514 2.743246 BFGS: 561 17:47:48 -360.400140 2.693109 BFGS: 562 17:47:48 -360.403897 2.661400 BFGS: 563 17:47:49 -360.407133 2.611267 BFGS: 564 17:47:49 -360.410550 2.575632 BFGS: 565 17:47:49 -360.413571 2.525413 BFGS: 566 17:47:50 -360.416666 2.486047 BFGS: 567 17:47:50 -360.419536 2.440267 BFGS: 568 17:47:51 -360.422335 2.396910 BFGS: 569 17:47:51 -360.425040 2.357055 BFGS: 570 17:47:51 -360.427553 2.312829 BFGS: 571 17:47:51 -360.430102 2.278535 BFGS: 572 17:47:52 -360.432321 2.232796 BFGS: 573 17:47:52 -360.434694 2.203979 BFGS: 574 17:47:52 -360.436655 2.158219 BFGS: 575 17:47:53 -360.438771 2.127525 BFGS: 576 17:47:53 -360.440611 2.088043 BFGS: 577 17:47:53 -360.442425 2.057630 BFGS: 578 17:47:53 -360.444106 2.024112 BFGS: 579 17:47:54 -360.445695 1.995219 BFGS: 580 17:47:54 -360.447158 1.966426 BFGS: 581 17:47:54 -360.448543 1.940693 BFGS: 582 17:47:55 -360.449778 1.913353 BFGS: 583 17:47:55 -360.450956 1.892607 BFGS: 584 17:47:56 -360.451963 1.867493 BFGS: 585 17:47:56 -360.452952 1.851735 BFGS: 586 17:47:57 -360.453713 1.824638 BFGS: 587 17:47:57 -360.454502 1.813390 BFGS: 588 17:47:58 -360.455108 1.791733 BFGS: 589 17:47:58 -360.455693 1.781178 BFGS: 590 17:47:58 -360.456166 1.766121 BFGS: 591 17:47:59 -360.456603 1.759307 BFGS: 592 17:47:59 -360.456958 1.749197 BFGS: 593 17:48:00 -360.457289 1.747757 BFGS: 594 17:48:00 -360.457549 1.741022 BFGS: 595 17:48:00 -360.457811 1.747511 BFGS: 596 17:48:01 -360.457989 1.740700 BFGS: 597 17:48:01 -360.458189 1.750877 BFGS: 598 17:48:01 -360.458340 1.757189 BFGS: 599 17:48:01 -360.458482 1.778240 BFGS: 600 17:48:02 -360.458532 1.782558 BFGS: 601 17:48:02 -360.458565 1.798647 BFGS: 602 17:48:02 -360.458593 1.795952 BFGS: 603 17:48:03 -360.458626 1.789732 BFGS: 604 17:48:03 -360.458635 1.788656 BFGS: 605 17:48:03 -360.458641 1.788710 BFGS: 606 17:48:03 -360.458649 1.793765 BFGS: 607 17:48:04 -360.458653 1.796630 BFGS: 608 17:48:04 -360.458656 1.799449 BFGS: 609 17:48:04 -360.458657 1.799627 BFGS: 610 17:48:04 -360.458658 1.799764 BFGS: 611 17:48:04 -360.458658 1.799107 BFGS: 612 17:48:04 -360.458658 1.798895 BFGS: 613 17:48:04 -360.458659 1.798461 BFGS: 614 17:48:04 -360.458659 1.798448 BFGS: 615 17:48:04 -360.458659 1.798380 BFGS: 616 17:48:05 -360.458659 1.798450 BFGS: 617 17:48:05 -360.458659 1.798426 BFGS: 618 17:48:05 -360.458659 1.798364 BFGS: 619 17:48:05 -360.458659 1.798292 BFGS: 620 17:48:05 -360.458659 1.798101 BFGS: 621 17:48:05 -360.458659 1.797893 BFGS: 622 17:48:05 -360.458659 1.797512 BFGS: 623 17:48:06 -360.458659 1.796951 BFGS: 624 17:48:06 -360.458659 1.796031 BFGS: 625 17:48:06 -360.458660 1.794604 BFGS: 626 17:48:06 -360.458663 1.792324 BFGS: 627 17:48:06 -360.458669 1.788736 BFGS: 628 17:48:06 -360.458686 1.782994 BFGS: 629 17:48:06 -360.458727 1.773776 BFGS: 630 17:48:07 -360.458830 1.758644 BFGS: 631 17:48:07 -360.459092 1.733220 BFGS: 632 17:48:07 -360.459743 1.688771 BFGS: 633 17:48:07 -360.461342 1.607929 BFGS: 634 17:48:08 -360.465102 1.457486 BFGS: 635 17:48:08 -360.472854 1.188315 BFGS: 636 17:48:08 -360.482191 0.923574 BFGS: 637 17:48:09 -360.490529 0.752350 BFGS: 638 17:48:09 -360.499024 0.620170 BFGS: 639 17:48:09 -360.505007 0.493293 BFGS: 640 17:48:10 -360.511304 0.252648 BFGS: 641 17:48:10 -360.511786 0.134763 BFGS: 642 17:48:10 -360.512061 0.087254 BFGS: 643 17:48:11 -360.512171 0.037526 BFGS: 644 17:48:11 -360.512194 0.010445 BFGS: 645 17:48:11 -360.512196 0.004991 BFGS: 646 17:48:12 -360.512196 0.000901 BFGS: 647 17:48:12 -360.512196 0.000389 BFGS: 648 17:48:12 -360.512196 0.000141 BFGS: 649 17:48:13 -360.512196 0.000068 BFGS: 650 17:48:13 -360.512196 0.000014 BFGS: 651 17:48:14 -360.512196 0.000006 BFGS: 652 17:48:14 -360.512196 0.000001 BFGS: 653 17:48:15 -360.512196 0.000000 BFGS: 654 17:48:15 -360.512196 0.000000 BFGS: 655 17:48:15 -360.512196 0.000000 BFGS: 656 17:48:16 -360.512196 0.000000 BFGS: 657 17:48:16 -360.512196 0.000000 BFGS: 658 17:48:16 -360.512196 0.000000 BFGS: 659 17:48:17 -360.512196 0.000000 Minimization converged after 659 steps. Maximum force component: 1.0211724585124529e-08 eV/Angstrom Maximum stress component: 9.92714635356655e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20272768 0.97869172 0.72103392] [0.43529369 0.02376893 0.2917351 ] [0.68534805 0.7230564 0.22603273] [0.95032959 0.21637725 0.73964503] [0.94342017 0.791143 0.78249037] [0.68022814 0.023184 0.88642007] [0.13312211 0.07149681 0.36885436] [0.3755504 0.03279662 0.94569928] [0.05293898 0.63343387 0.24559908] [0.58759048 0.54742661 0.86635218] [0.29993568 0.48813465 0.59817547] [0.75873668 0.16907835 0.32832095]] cellpar = Cell([[4.574421496896872, 0.09896600514654996, 0.8572851516526905], [0.31139103208347063, 3.1803988146404834, 0.4158185137743445], [1.1847398801743285, 0.4756391285595236, 3.147786133333246]]) forces = [[ 1.32068404e-10 -7.98854836e-10 7.50065857e-09] [ 2.10195735e-09 -5.20713299e-09 -5.57247690e-09] [-1.58083177e-09 -2.97329749e-10 6.07758387e-09] [ 8.19301099e-11 3.11368532e-09 1.65305869e-09] [-4.86544052e-12 6.28890615e-09 -4.54890445e-09] [-2.63779862e-09 9.12603694e-10 9.14618085e-09] [-1.07789572e-10 -3.57187666e-09 6.06104151e-09] [ 1.32086523e-09 -1.16114365e-09 -4.61266507e-09] [-3.54038758e-09 1.66688158e-09 -3.92137722e-09] [ 6.11383270e-09 4.17879851e-09 -3.78715994e-09] [ 9.68954858e-10 5.08721712e-09 -4.56455530e-09] [-2.84797016e-09 -1.02117246e-08 -3.43137848e-09]] stress = [ 9.92714635e-10 -3.54898662e-10 -2.03131632e-10 -4.80764671e-10 -3.70681437e-10 4.47563399e-10] energy per atom = -30.04268301088872 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_aP12_2_4i_2i. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2