element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 16:05:41 -236.178445 3.372318 BFGS: 1 16:05:42 -235.707911 14.835021 BFGS: 2 16:05:42 -236.619435 12.439425 BFGS: 3 16:05:42 -236.757092 1.801541 BFGS: 4 16:05:42 -236.380318 17.326346 BFGS: 5 16:05:42 -237.034133 1.406066 BFGS: 6 16:05:42 -237.070862 10.107306 BFGS: 7 16:05:42 -235.852891 18.365924 BFGS: 8 16:05:42 -236.907730 3.158481 BFGS: 9 16:05:42 -237.099515 2.037730 BFGS: 10 16:05:43 -237.225635 1.814126 BFGS: 11 16:05:43 -237.224731 5.435317 BFGS: 12 16:05:43 -237.294197 1.877712 BFGS: 13 16:05:43 -237.327414 1.838374 BFGS: 14 16:05:43 -236.695248 17.515537 BFGS: 15 16:05:43 -237.367656 1.315818 BFGS: 16 16:05:44 -237.390386 1.788390 BFGS: 17 16:05:44 -237.406423 7.125766 BFGS: 18 16:05:44 -237.455228 1.541346 BFGS: 19 16:05:44 -237.500458 1.757608 BFGS: 20 16:05:45 -237.491738 11.584127 BFGS: 21 16:05:45 -237.550592 1.375356 BFGS: 22 16:05:45 -237.577974 1.063214 BFGS: 23 16:05:46 -237.619025 0.759662 BFGS: 24 16:05:46 -237.651654 0.887252 BFGS: 25 16:05:46 -237.678507 1.364120 BFGS: 26 16:05:46 -237.701960 1.243944 BFGS: 27 16:05:46 -237.722870 0.985889 BFGS: 28 16:05:46 -237.741132 0.568781 BFGS: 29 16:05:47 -237.757132 0.554112 BFGS: 30 16:05:47 -237.767812 0.579705 BFGS: 31 16:05:47 -237.775232 0.596594 BFGS: 32 16:05:47 -237.782738 0.576932 BFGS: 33 16:05:48 -237.789098 0.310202 BFGS: 34 16:05:48 -237.800294 0.319430 BFGS: 35 16:05:49 -237.817365 0.881104 BFGS: 36 16:05:49 -237.830969 0.818160 BFGS: 37 16:05:50 -237.844934 0.555781 BFGS: 38 16:05:50 -237.858805 0.385716 BFGS: 39 16:05:50 -237.871733 0.380647 BFGS: 40 16:05:51 -237.882324 0.477437 BFGS: 41 16:05:51 -237.892629 1.182257 BFGS: 42 16:05:51 -237.878322 6.264693 BFGS: 43 16:05:51 -237.862076 7.837720 BFGS: 44 16:05:51 -237.889098 2.528122 BFGS: 45 16:05:52 -237.903329 1.934299 BFGS: 46 16:05:52 -237.881747 10.789581 BFGS: 47 16:05:52 -237.712352 36.081644 BFGS: 48 16:05:52 -237.903331 8.339076 BFGS: 49 16:05:53 -237.895888 11.040396 BFGS: 50 16:05:53 -237.927858 1.267289 BFGS: 51 16:05:53 -237.933679 0.933908 BFGS: 52 16:05:54 -237.935452 0.602191 BFGS: 53 16:05:54 -237.937326 0.802155 BFGS: 54 16:05:54 -237.940583 1.477974 BFGS: 55 16:05:54 -237.943383 1.223928 BFGS: 56 16:05:55 -237.946190 0.753522 BFGS: 57 16:05:55 -237.948931 0.421590 BFGS: 58 16:05:55 -237.952050 0.798277 BFGS: 59 16:05:55 -237.955544 0.859337 BFGS: 60 16:05:55 -237.938570 7.035228 BFGS: 61 16:05:55 -237.959694 0.345193 BFGS: 62 16:05:55 -237.961061 0.245490 BFGS: 63 16:05:55 -237.966197 1.586593 BFGS: 64 16:05:55 -237.970570 1.570437 BFGS: 65 16:05:56 -237.809621 29.951945 BFGS: 66 16:05:56 -237.975779 0.619352 BFGS: 67 16:05:56 -237.977069 0.599612 BFGS: 68 16:05:57 -237.980532 0.368958 BFGS: 69 16:05:57 -237.982252 0.295539 BFGS: 70 16:05:57 -237.983978 0.600420 BFGS: 71 16:05:57 -237.986676 0.678109 BFGS: 72 16:05:58 -237.988683 0.600345 BFGS: 73 16:05:58 -237.993829 0.392516 BFGS: 74 16:05:59 -237.997239 0.254165 BFGS: 75 16:05:59 -238.001395 0.262757 BFGS: 76 16:05:59 -238.009195 1.108775 BFGS: 77 16:06:00 -238.005347 0.495775 BFGS: 78 16:06:00 -238.009513 0.727206 BFGS: 79 16:06:00 -236.307919 12.523706 BFGS: 80 16:06:01 -238.014948 0.814638 BFGS: 81 16:06:01 -238.017217 0.372490 BFGS: 82 16:06:01 -238.020329 0.269841 BFGS: 83 16:06:01 -238.021521 0.296356 BFGS: 84 16:06:02 -238.023263 0.272164 BFGS: 85 16:06:02 -238.024900 0.230209 BFGS: 86 16:06:02 -238.026394 0.187501 BFGS: 87 16:06:02 -238.028010 0.203609 BFGS: 88 16:06:02 -238.029760 0.271737 BFGS: 89 16:06:03 -238.031044 0.333306 BFGS: 90 16:06:03 -238.033115 0.328604 BFGS: 91 16:06:03 -238.037508 0.424754 BFGS: 92 16:06:04 -238.041993 0.521873 BFGS: 93 16:06:04 -238.048203 0.358487 BFGS: 94 16:06:04 -238.057204 0.349779 BFGS: 95 16:06:04 -238.066779 0.298049 BFGS: 96 16:06:04 -238.075828 0.431423 BFGS: 97 16:06:04 -238.081781 0.454701 BFGS: 98 16:06:05 -238.083938 0.425594 BFGS: 99 16:06:05 -238.090349 0.727719 BFGS: 100 16:06:05 -238.094533 0.332165 BFGS: 101 16:06:05 -238.105057 0.512702 BFGS: 102 16:06:06 -238.112798 0.613438 BFGS: 103 16:06:06 -238.122140 0.678647 BFGS: 104 16:06:06 -238.131293 1.153128 BFGS: 105 16:06:07 -238.119524 5.149357 BFGS: 106 16:06:07 -238.145427 0.697302 BFGS: 107 16:06:07 -238.151186 0.608965 BFGS: 108 16:06:07 -238.162975 0.795675 BFGS: 109 16:06:08 -238.172002 0.964266 BFGS: 110 16:06:08 -238.181079 1.074724 BFGS: 111 16:06:08 -238.189512 1.076046 BFGS: 112 16:06:08 -238.198307 1.077992 BFGS: 113 16:06:09 -238.205712 0.909258 BFGS: 114 16:06:09 -238.214976 0.727320 BFGS: 115 16:06:09 -238.221818 0.431155 BFGS: 116 16:06:10 -238.230947 0.571922 BFGS: 117 16:06:10 -238.237173 0.763752 BFGS: 118 16:06:10 -238.245728 1.267209 BFGS: 119 16:06:10 -238.249308 1.112571 BFGS: 120 16:06:10 -238.254687 0.822339 BFGS: 121 16:06:11 -238.258745 0.643830 BFGS: 122 16:06:11 -238.259535 0.439460 BFGS: 123 16:06:11 -238.259732 0.322398 BFGS: 124 16:06:12 -238.261341 0.289369 BFGS: 125 16:06:12 -238.264486 0.311158 BFGS: 126 16:06:12 -238.269806 0.342303 BFGS: 127 16:06:13 -238.272279 0.260525 BFGS: 128 16:06:13 -238.276264 0.186542 BFGS: 129 16:06:13 -238.277374 0.291185 BFGS: 130 16:06:14 -238.280140 0.281199 BFGS: 131 16:06:14 -238.281218 0.584639 BFGS: 132 16:06:14 -238.283146 0.400775 BFGS: 133 16:06:15 -238.285837 0.351852 BFGS: 134 16:06:15 -238.289090 0.300248 BFGS: 135 16:06:15 -238.290731 0.321059 BFGS: 136 16:06:16 -238.292884 0.276410 BFGS: 137 16:06:16 -238.293463 0.276902 BFGS: 138 16:06:16 -238.294146 0.282262 BFGS: 139 16:06:17 -238.294994 0.259468 BFGS: 140 16:06:17 -238.296347 0.182100 BFGS: 141 16:06:17 -238.297680 0.135756 BFGS: 142 16:06:18 -238.298699 0.109229 BFGS: 143 16:06:18 -238.298882 0.078615 BFGS: 144 16:06:18 -238.299052 0.095408 BFGS: 145 16:06:18 -238.299027 0.108295 BFGS: 146 16:06:19 -238.299264 0.149699 BFGS: 147 16:06:19 -238.302124 0.978573 BFGS: 148 16:06:19 -236.654691 21.630367 BFGS: 149 16:06:20 -238.302621 0.758692 BFGS: 150 16:06:20 -238.304237 0.499520 BFGS: 151 16:06:20 -238.305377 1.335884 BFGS: 152 16:06:20 -238.308331 0.374857 BFGS: 153 16:06:21 -238.308271 0.142875 BFGS: 154 16:06:21 -238.308711 0.142777 BFGS: 155 16:06:21 -238.309269 0.200737 BFGS: 156 16:06:21 -238.309617 0.099719 BFGS: 157 16:06:22 -238.309590 0.081444 BFGS: 158 16:06:22 -238.309737 0.068428 BFGS: 159 16:06:22 -238.310014 0.086792 BFGS: 160 16:06:23 -238.310046 0.089544 BFGS: 161 16:06:23 -238.310241 0.055011 BFGS: 162 16:06:23 -238.310369 0.078711 BFGS: 163 16:06:23 -238.310626 0.076289 BFGS: 164 16:06:24 -238.310861 0.123640 BFGS: 165 16:06:24 -238.311118 0.146802 BFGS: 166 16:06:24 -238.311305 0.124193 BFGS: 167 16:06:24 -238.311439 0.063466 BFGS: 168 16:06:24 -238.311516 0.070711 BFGS: 169 16:06:25 -238.311573 0.080951 BFGS: 170 16:06:25 -238.311645 0.078678 BFGS: 171 16:06:25 -238.311744 0.073537 BFGS: 172 16:06:26 -238.311884 0.082333 BFGS: 173 16:06:26 -238.312039 0.083904 BFGS: 174 16:06:26 -238.312207 0.084060 BFGS: 175 16:06:27 -238.312365 0.091597 BFGS: 176 16:06:27 -238.312532 0.092740 BFGS: 177 16:06:27 -238.312694 0.087452 BFGS: 178 16:06:27 -238.312870 0.085798 BFGS: 179 16:06:28 -238.313000 0.071076 BFGS: 180 16:06:28 -238.313077 0.066631 BFGS: 181 16:06:29 -238.313113 0.062807 BFGS: 182 16:06:29 -238.313134 0.048006 BFGS: 183 16:06:29 -238.313135 0.030279 BFGS: 184 16:06:29 -238.313141 0.033636 BFGS: 185 16:06:29 -238.313153 0.038310 BFGS: 186 16:06:30 -238.313194 0.053808 BFGS: 187 16:06:30 -238.313252 0.051587 BFGS: 188 16:06:31 -238.313325 0.032621 BFGS: 189 16:06:31 -238.313376 0.019577 BFGS: 190 16:06:31 -238.313406 0.020285 BFGS: 191 16:06:31 -238.313404 0.022314 BFGS: 192 16:06:31 -238.313385 0.019435 BFGS: 193 16:06:31 -238.313349 0.017870 BFGS: 194 16:06:31 -238.313318 0.032847 BFGS: 195 16:06:31 -238.309775 0.246024 BFGS: 196 16:06:32 -238.313235 0.025262 BFGS: 197 16:06:32 -238.313234 0.023977 BFGS: 198 16:06:32 -238.313181 0.033109 BFGS: 199 16:06:32 -238.313166 0.022880 BFGS: 200 16:06:32 -238.313158 0.014110 BFGS: 201 16:06:33 -238.313165 0.017310 BFGS: 202 16:06:33 -238.313194 0.014895 BFGS: 203 16:06:33 -238.313210 0.013119 BFGS: 204 16:06:33 -238.313218 0.010039 BFGS: 205 16:06:33 -238.313208 0.009865 BFGS: 206 16:06:33 -238.313192 0.009159 BFGS: 207 16:06:33 -238.313180 0.010936 BFGS: 208 16:06:33 -238.313180 0.008622 BFGS: 209 16:06:34 -238.313195 0.006272 BFGS: 210 16:06:34 -238.313218 0.005088 BFGS: 211 16:06:34 -238.313242 0.008398 BFGS: 212 16:06:35 -238.313264 0.010985 BFGS: 213 16:06:35 -238.313272 0.011932 BFGS: 214 16:06:35 -238.313262 0.012070 BFGS: 215 16:06:35 -238.313240 0.008826 BFGS: 216 16:06:35 -238.313221 0.007505 BFGS: 217 16:06:35 -238.313213 0.012211 BFGS: 218 16:06:35 -238.313219 0.014405 BFGS: 219 16:06:35 -238.313241 0.012572 BFGS: 220 16:06:35 -238.313267 0.007700 BFGS: 221 16:06:35 -238.313284 0.006875 BFGS: 222 16:06:35 -238.313290 0.005690 BFGS: 223 16:06:35 -238.313284 0.007948 BFGS: 224 16:06:35 -238.313267 0.007092 BFGS: 225 16:06:35 -238.313248 0.005734 BFGS: 226 16:06:36 -238.313239 0.004290 BFGS: 227 16:06:36 -238.313240 0.004908 BFGS: 228 16:06:36 -238.313250 0.006094 BFGS: 229 16:06:36 -238.313265 0.008142 BFGS: 230 16:06:36 -238.313280 0.007301 BFGS: 231 16:06:36 -238.313291 0.006261 BFGS: 232 16:06:36 -238.313297 0.005744 BFGS: 233 16:06:36 -238.313300 0.005624 BFGS: 234 16:06:36 -238.313303 0.005821 BFGS: 235 16:06:36 -238.313309 0.007299 BFGS: 236 16:06:36 -238.313318 0.008504 BFGS: 237 16:06:36 -238.313331 0.008057 BFGS: 238 16:06:36 -238.313344 0.006736 BFGS: 239 16:06:37 -238.313352 0.003989 BFGS: 240 16:06:37 -238.313352 0.003044 BFGS: 241 16:06:37 -238.313346 0.004284 BFGS: 242 16:06:37 -238.313338 0.004619 BFGS: 243 16:06:37 -238.313332 0.002981 BFGS: 244 16:06:37 -238.313330 0.003000 BFGS: 245 16:06:37 -238.313329 0.003378 BFGS: 246 16:06:37 -238.313331 0.003379 BFGS: 247 16:06:37 -238.313334 0.003117 BFGS: 248 16:06:37 -238.313335 0.003665 BFGS: 249 16:06:37 -238.313334 0.003554 BFGS: 250 16:06:37 -238.313334 0.003626 BFGS: 251 16:06:37 -238.313333 0.003659 BFGS: 252 16:06:37 -238.313333 0.002126 BFGS: 253 16:06:37 -238.313334 0.002001 BFGS: 254 16:06:38 -238.313336 0.002535 BFGS: 255 16:06:38 -238.313337 0.002782 BFGS: 256 16:06:38 -238.313338 0.002276 BFGS: 257 16:06:38 -238.313337 0.001399 BFGS: 258 16:06:38 -238.313335 0.001722 BFGS: 259 16:06:38 -238.313333 0.002575 BFGS: 260 16:06:38 -238.313332 0.002588 BFGS: 261 16:06:38 -238.313331 0.001635 BFGS: 262 16:06:38 -238.313331 0.001184 BFGS: 263 16:06:38 -238.313332 0.001587 BFGS: 264 16:06:38 -238.313333 0.001529 BFGS: 265 16:06:38 -238.313334 0.001086 BFGS: 266 16:06:38 -238.313335 0.001185 BFGS: 267 16:06:38 -238.313335 0.001643 BFGS: 268 16:06:38 -238.313335 0.001581 BFGS: 269 16:06:39 -238.313335 0.001131 BFGS: 270 16:06:39 -238.313336 0.000964 BFGS: 271 16:06:39 -238.313336 0.001144 BFGS: 272 16:06:39 -238.313336 0.001303 BFGS: 273 16:06:40 -238.313334 0.001002 BFGS: 274 16:06:40 -238.313331 0.000624 BFGS: 275 16:06:40 -238.313327 0.000769 BFGS: 276 16:06:40 -238.313322 0.000865 BFGS: 277 16:06:40 -238.313319 0.000548 BFGS: 278 16:06:40 -238.313317 0.000292 BFGS: 279 16:06:41 -238.313317 0.000457 BFGS: 280 16:06:41 -238.313317 0.000503 BFGS: 281 16:06:41 -238.313317 0.000361 BFGS: 282 16:06:42 -238.313317 0.000340 BFGS: 283 16:06:42 -238.313317 0.000377 BFGS: 284 16:06:42 -238.313318 0.000438 BFGS: 285 16:06:42 -238.313318 0.000369 BFGS: 286 16:06:43 -238.313319 0.000295 BFGS: 287 16:06:43 -238.313319 0.000246 BFGS: 288 16:06:43 -238.313319 0.000331 BFGS: 289 16:06:43 -238.313318 0.000301 BFGS: 290 16:06:44 -238.313318 0.000244 BFGS: 291 16:06:44 -238.313317 0.000209 BFGS: 292 16:06:44 -238.313316 0.000199 BFGS: 293 16:06:45 -238.313316 0.000219 BFGS: 294 16:06:45 -238.313317 0.000185 BFGS: 295 16:06:45 -238.313317 0.000150 BFGS: 296 16:06:45 -238.313318 0.000191 BFGS: 297 16:06:46 -238.313318 0.000218 BFGS: 298 16:06:46 -238.313319 0.000224 BFGS: 299 16:06:46 -238.313319 0.000216 BFGS: 300 16:06:47 -238.313318 0.000198 BFGS: 301 16:06:47 -238.313318 0.000257 BFGS: 302 16:06:47 -238.313317 0.000304 BFGS: 303 16:06:48 -238.313317 0.000387 BFGS: 304 16:06:48 -238.313317 0.000325 BFGS: 305 16:06:48 -238.313317 0.000218 BFGS: 306 16:06:48 -238.313317 0.000221 BFGS: 307 16:06:49 -238.313317 0.000186 BFGS: 308 16:06:49 -238.313317 0.000188 BFGS: 309 16:06:50 -238.313317 0.000160 BFGS: 310 16:06:50 -238.313316 0.000118 BFGS: 311 16:06:50 -238.313316 0.000122 BFGS: 312 16:06:51 -238.313316 0.000157 BFGS: 313 16:06:51 -238.313316 0.000162 BFGS: 314 16:06:51 -238.313316 0.000133 BFGS: 315 16:06:52 -238.313317 0.000131 BFGS: 316 16:06:52 -238.313317 0.000127 BFGS: 317 16:06:52 -238.313317 0.000124 BFGS: 318 16:06:53 -238.313317 0.000122 BFGS: 319 16:06:53 -238.313317 0.000123 BFGS: 320 16:06:53 -238.313317 0.000119 BFGS: 321 16:06:53 -238.313317 0.000115 BFGS: 322 16:06:54 -238.313317 0.000108 BFGS: 323 16:06:54 -238.313317 0.000102 BFGS: 324 16:06:54 -238.313317 0.000097 BFGS: 325 16:06:54 -238.313317 0.000110 BFGS: 326 16:06:55 -238.313317 0.000128 BFGS: 327 16:06:55 -238.313317 0.000126 BFGS: 328 16:06:55 -238.313317 0.000103 BFGS: 329 16:06:56 -238.313317 0.000091 BFGS: 330 16:06:56 -238.313317 0.000093 BFGS: 331 16:06:56 -238.313317 0.000093 BFGS: 332 16:06:57 -238.313317 0.000091 BFGS: 333 16:06:57 -238.313317 0.000089 BFGS: 334 16:06:57 -238.313317 0.000089 BFGS: 335 16:06:57 -238.313317 0.000090 BFGS: 336 16:06:58 -238.313317 0.000091 BFGS: 337 16:06:58 -238.313317 0.000091 BFGS: 338 16:06:58 -238.313317 0.000091 BFGS: 339 16:06:59 -238.313317 0.000091 BFGS: 340 16:06:59 -238.313317 0.000090 BFGS: 341 16:06:59 -238.313317 0.000089 BFGS: 342 16:06:59 -238.313317 0.000089 BFGS: 343 16:07:00 -238.313317 0.000089 BFGS: 344 16:07:00 -238.313317 0.000090 BFGS: 345 16:07:01 -238.313317 0.000092 BFGS: 346 16:07:01 -238.313317 0.000093 BFGS: 347 16:07:01 -238.313317 0.000095 BFGS: 348 16:07:02 -238.313317 0.000096 BFGS: 349 16:07:02 -238.313317 0.000096 BFGS: 350 16:07:02 -238.313317 0.000096 BFGS: 351 16:07:03 -238.313317 0.000095 BFGS: 352 16:07:03 -238.313317 0.000093 BFGS: 353 16:07:03 -238.313317 0.000092 BFGS: 354 16:07:04 -238.313317 0.000091 BFGS: 355 16:07:04 -238.313317 0.000091 BFGS: 356 16:07:04 -238.313317 0.000092 BFGS: 357 16:07:05 -238.313317 0.000093 BFGS: 358 16:07:05 -238.313317 0.000095 BFGS: 359 16:07:05 -238.313317 0.000096 BFGS: 360 16:07:05 -238.313317 0.000097 BFGS: 361 16:07:06 -238.313317 0.000098 BFGS: 362 16:07:06 -238.313317 0.000099 BFGS: 363 16:07:06 -238.313317 0.000098 BFGS: 364 16:07:06 -238.313317 0.000099 BFGS: 365 16:07:06 -238.313317 0.000129 BFGS: 366 16:07:06 -238.313317 0.000136 BFGS: 367 16:07:06 -238.313317 0.000124 BFGS: 368 16:07:07 -238.313316 0.000158 BFGS: 369 16:07:07 -238.313316 0.000169 BFGS: 370 16:07:07 -238.313316 0.000228 BFGS: 371 16:07:07 -238.313316 0.000273 BFGS: 372 16:07:07 -238.313316 0.000247 BFGS: 373 16:07:07 -238.313316 0.000190 BFGS: 374 16:07:08 -238.313316 0.000206 BFGS: 375 16:07:08 -238.313316 0.000286 BFGS: 376 16:07:08 -238.313315 0.000326 BFGS: 377 16:07:08 -238.313315 0.000289 BFGS: 378 16:07:09 -238.313315 0.000175 BFGS: 379 16:07:09 -238.313315 0.000107 BFGS: 380 16:07:09 -238.313315 0.000080 BFGS: 381 16:07:10 -238.313315 0.000089 BFGS: 382 16:07:10 -238.313315 0.000061 BFGS: 383 16:07:11 -238.313315 0.000039 BFGS: 384 16:07:11 -238.313315 0.000045 BFGS: 385 16:07:11 -238.313315 0.000046 BFGS: 386 16:07:11 -238.313315 0.000038 BFGS: 387 16:07:11 -238.313314 0.000020 BFGS: 388 16:07:12 -238.313314 0.000011 BFGS: 389 16:07:12 -238.313314 0.000009 BFGS: 390 16:07:12 -238.313314 0.000007 BFGS: 391 16:07:12 -238.313314 0.000005 BFGS: 392 16:07:13 -238.313314 0.000004 BFGS: 393 16:07:13 -238.313314 0.000004 BFGS: 394 16:07:14 -238.313314 0.000003 BFGS: 395 16:07:14 -238.313314 0.000003 BFGS: 396 16:07:14 -238.313314 0.000003 BFGS: 397 16:07:15 -238.313314 0.000001 BFGS: 398 16:07:15 -238.313314 0.000001 BFGS: 399 16:07:15 -238.313314 0.000001 BFGS: 400 16:07:16 -238.313314 0.000001 BFGS: 401 16:07:16 -238.313314 0.000001 BFGS: 402 16:07:17 -238.313314 0.000001 BFGS: 403 16:07:17 -238.313314 0.000001 BFGS: 404 16:07:17 -238.313314 0.000001 BFGS: 405 16:07:18 -238.313314 0.000001 BFGS: 406 16:07:18 -238.313314 0.000001 BFGS: 407 16:07:18 -238.313314 0.000000 BFGS: 408 16:07:18 -238.313314 0.000000 BFGS: 409 16:07:19 -238.313314 0.000000 BFGS: 410 16:07:19 -238.313314 0.000000 BFGS: 411 16:07:19 -238.313314 0.000000 BFGS: 412 16:07:19 -238.313314 0.000000 BFGS: 413 16:07:20 -238.313314 0.000000 BFGS: 414 16:07:20 -238.313314 0.000000 BFGS: 415 16:07:20 -238.313314 0.000000 BFGS: 416 16:07:21 -238.313314 0.000000 BFGS: 417 16:07:21 -238.313314 0.000000 BFGS: 418 16:07:21 -238.313314 0.000000 BFGS: 419 16:07:22 -238.313314 0.000000 BFGS: 420 16:07:22 -238.313314 0.000000 BFGS: 421 16:07:22 -238.313314 0.000000 BFGS: 422 16:07:22 -238.313314 0.000000 BFGS: 423 16:07:23 -238.313314 0.000000 BFGS: 424 16:07:23 -238.313314 0.000000 BFGS: 425 16:07:23 -238.313314 0.000000 BFGS: 426 16:07:23 -238.313314 0.000000 BFGS: 427 16:07:24 -238.313314 0.000000 BFGS: 428 16:07:24 -238.313314 0.000000 BFGS: 429 16:07:24 -238.313314 0.000000 BFGS: 430 16:07:25 -238.313314 0.000000 BFGS: 431 16:07:25 -238.313314 0.000000 BFGS: 432 16:07:25 -238.313314 0.000000 BFGS: 433 16:07:25 -238.313314 0.000000 BFGS: 434 16:07:26 -238.313314 0.000000 BFGS: 435 16:07:26 -238.313314 0.000000 BFGS: 436 16:07:26 -238.313314 0.000000 BFGS: 437 16:07:27 -238.313314 0.000000 BFGS: 438 16:07:27 -238.313314 0.000000 BFGS: 439 16:07:27 -238.313314 0.000000 BFGS: 440 16:07:28 -238.313314 0.000000 BFGS: 441 16:07:28 -238.313314 0.000000 BFGS: 442 16:07:28 -238.313314 0.000000 BFGS: 443 16:07:28 -238.313314 0.000000 BFGS: 444 16:07:29 -238.313314 0.000000 BFGS: 445 16:07:29 -238.313314 0.000000 BFGS: 446 16:07:29 -238.313314 0.000000 BFGS: 447 16:07:30 -238.313314 0.000000 BFGS: 448 16:07:30 -238.313314 0.000000 BFGS: 449 16:07:30 -238.313314 0.000000 BFGS: 450 16:07:31 -238.313314 0.000000 BFGS: 451 16:07:31 -238.313314 0.000000 BFGS: 452 16:07:31 -238.313314 0.000000 BFGS: 453 16:07:31 -238.313314 0.000000 BFGS: 454 16:07:32 -238.313314 0.000000 BFGS: 455 16:07:32 -238.313314 0.000000 BFGS: 456 16:07:32 -238.313314 0.000000 BFGS: 457 16:07:32 -238.313314 0.000000 BFGS: 458 16:07:33 -238.313314 0.000000 BFGS: 459 16:07:33 -238.313314 0.000000 BFGS: 460 16:07:33 -238.313314 0.000000 BFGS: 461 16:07:33 -238.313314 0.000000 BFGS: 462 16:07:34 -238.313314 0.000000 BFGS: 463 16:07:34 -238.313314 0.000000 BFGS: 464 16:07:34 -238.313314 0.000000 BFGS: 465 16:07:35 -238.313314 0.000000 BFGS: 466 16:07:35 -238.313314 0.000000 BFGS: 467 16:07:35 -238.313314 0.000000 Minimization converged after 467 steps. Maximum force component: 9.899929368514444e-09 eV/Angstrom Maximum stress component: 3.698661530549442e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.40526739 0.9796447 0.72345604] [0.80542029 0.73124875 0.71175645] [0.92504394 0.69627636 0.43677408] [0.67752913 0.8966957 0.5201549 ] [0.1640593 0.97907918 0.26532518] [0.90611454 0.18993953 0.35185516] [0.00580115 0.74600288 0.11574589] [0.64220293 0.04675976 0.23217989] [0.8649383 0.92506316 0.24561028] [0.93063462 0.50688942 0.71589493] [0.56051517 0.79874222 0.84236344] [0.1659242 0.08749715 0.7483419 ] [0.10585274 0.5203277 0.26129878] [0.46712324 0.20975622 0.14020537] [0.0178161 0.2744067 0.85388301] [0.86561891 0.0354073 0.71176375] [0.12248212 0.8320229 0.62641704] [0.111687 0.31053629 0.53446987] [0.33561152 0.13017654 0.45753029] [0.93158329 0.45597226 0.03345703] [0.4448369 0.94733576 0.02932779] [0.21910017 0.29068339 0.2428557 ] [0.71239832 0.22512215 0.92299105] [0.23458429 0.69176462 0.94739402] [0.98852695 0.83308593 0.26275108] [0.76884686 0.01364041 0.33835168] [0.94624784 0.68844105 0.62217202] [0.72105863 0.86283193 0.69821706] [0.06921379 0.60306437 0.09201915] [0.56981879 0.10887255 0.08088385] [0.26158645 0.00738327 0.64110809] [0.04373115 0.17921157 0.71394276] [0.3003757 0.1579913 0.27465904] [0.08626588 0.33320844 0.34764561] [0.41260719 0.85425796 0.88279779] [0.89809521 0.36929055 0.88367002]] cellpar = Cell([[8.876120653683419, -0.10936432477642839, -0.1294890592683752], [-3.348177933447724, 8.159059030716206, 0.1753386015245533], [1.0900707865742425, 2.0261250732923366, 8.113575630307382]]) forces = [[ 4.97111883e-10 1.29438336e-10 -3.51287670e-11] [ 6.31237344e-12 4.48167522e-10 -1.08956124e-09] [-6.64454042e-10 5.91959989e-10 -1.64256112e-10] [-1.16232860e-09 1.44580936e-10 1.10010373e-10] [ 2.46860736e-10 -7.10554830e-10 -8.23923817e-10] [ 1.59449260e-10 -8.42146615e-11 -1.51670372e-09] [ 1.18331592e-10 -1.80687578e-10 1.65469266e-11] [-1.50262340e-09 -6.04035220e-10 8.10377107e-10] [ 4.95967947e-10 2.82017555e-10 -1.39456982e-10] [ 7.83741258e-10 -7.52064159e-11 7.26358081e-10] [-2.06394981e-10 -1.45192696e-09 3.10730157e-11] [ 1.53519288e-11 1.90114001e-10 5.92302277e-10] [-1.79466990e-09 1.80324353e-10 -1.31739467e-11] [ 1.49730979e-09 4.19656775e-10 -2.56065301e-10] [-1.96101685e-10 5.05497623e-10 1.68754275e-09] [ 1.28501322e-11 -7.00594236e-10 -2.70770822e-09] [-8.13522132e-10 6.78006166e-11 6.60309827e-10] [ 1.51981168e-09 -3.42361357e-10 -3.29950800e-10] [-8.27788777e-10 2.41522589e-10 9.07193892e-11] [-2.92142802e-10 -5.47891867e-10 5.85356272e-10] [ 7.64907702e-10 -1.00148424e-10 -5.65191383e-10] [ 6.49138300e-11 -2.00974386e-10 5.81636258e-10] [ 4.25734941e-11 -7.35775137e-11 9.69641107e-11] [-2.91094750e-10 3.81409012e-10 -7.62011598e-10] [ 7.65976850e-10 -1.87548583e-09 3.62685237e-09] [-9.13886617e-10 2.41021453e-10 -2.30743379e-10] [-2.85233285e-10 1.11115886e-09 -3.66475988e-09] [-4.34027512e-09 -2.40199724e-10 3.60709496e-09] [-1.29263541e-09 3.56977330e-09 -8.14254197e-10] [ 1.86708707e-09 3.95945774e-10 -1.05774954e-09] [-4.44279997e-09 2.60014057e-10 -4.71823539e-09] [-3.59620343e-09 6.99057436e-09 5.27437483e-09] [ 8.91339683e-10 -5.04885189e-10 1.08899414e-09] [-3.37849968e-10 -6.47898314e-10 4.14484755e-10] [ 9.89992937e-09 -1.79679938e-09 1.68034080e-09] [ 3.31018451e-09 -6.01351744e-09 -2.79246735e-09]] stress = [ 1.08301154e-12 -7.22484286e-12 -2.88654086e-12 2.83364109e-11 -3.69866153e-11 -1.00232980e-11] energy per atom = -6.523801186103231 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0