element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 02:42:26 -406.338383 21.641072 BFGS: 1 02:42:27 -445.976765 17.204209 BFGS: 2 02:42:28 -472.122881 13.304041 BFGS: 3 02:42:29 -489.634617 14.729265 BFGS: 4 02:42:29 -508.276680 7.916965 BFGS: 5 02:42:30 -519.940922 5.602544 BFGS: 6 02:42:31 -525.490997 3.326515 BFGS: 7 02:42:32 -528.449515 4.040138 BFGS: 8 02:42:33 -530.609046 4.507838 BFGS: 9 02:42:33 -532.462683 4.855465 BFGS: 10 02:42:34 -534.175608 5.136265 BFGS: 11 02:42:35 -535.820064 5.377006 BFGS: 12 02:42:36 -537.435295 5.593730 BFGS: 13 02:42:37 -539.045893 5.795204 BFGS: 14 02:42:38 -540.646563 6.000200 BFGS: 15 02:42:38 -542.172438 6.197283 BFGS: 16 02:42:39 -543.603310 6.367352 BFGS: 17 02:42:40 -544.974832 6.507419 BFGS: 18 02:42:41 -546.303151 6.611784 BFGS: 19 02:42:42 -547.601760 6.689127 BFGS: 20 02:42:43 -548.873542 6.743556 BFGS: 21 02:42:44 -550.119934 6.779059 BFGS: 22 02:42:44 -551.341425 6.804692 BFGS: 23 02:42:45 -552.536032 6.815454 BFGS: 24 02:42:46 -553.715022 6.816557 BFGS: 25 02:42:46 -554.884068 6.812855 BFGS: 26 02:42:47 -556.048332 6.804638 BFGS: 27 02:42:48 -557.212877 6.798072 BFGS: 28 02:42:49 -558.379574 6.791904 BFGS: 29 02:42:49 -559.550185 6.786959 BFGS: 30 02:42:50 -560.725770 6.783712 BFGS: 31 02:42:51 -561.906991 6.782411 BFGS: 32 02:42:52 -563.094267 6.783160 BFGS: 33 02:42:52 -564.287799 6.785951 BFGS: 34 02:42:53 -565.487471 6.790688 BFGS: 35 02:42:54 -566.692412 6.797153 BFGS: 36 02:42:55 -567.895942 6.804515 BFGS: 37 02:42:56 -569.100718 6.815369 BFGS: 38 02:42:56 -570.312300 6.825044 BFGS: 39 02:42:57 -571.525548 6.834666 BFGS: 40 02:42:58 -572.741713 6.844458 BFGS: 41 02:42:59 -573.962021 6.854515 BFGS: 42 02:43:00 -575.187502 6.864855 BFGS: 43 02:43:01 -576.418980 6.875459 BFGS: 44 02:43:01 -577.657947 6.889017 BFGS: 45 02:43:02 -578.907194 6.902860 BFGS: 46 02:43:03 -580.165000 6.914774 BFGS: 47 02:43:04 -581.429657 6.926322 BFGS: 48 02:43:05 -582.702583 6.941183 BFGS: 49 02:43:05 -583.990482 6.952013 BFGS: 50 02:43:06 -585.283862 6.962769 BFGS: 51 02:43:07 -586.583260 6.973487 BFGS: 52 02:43:08 -587.888767 6.984128 BFGS: 53 02:43:08 -589.199645 6.994582 BFGS: 54 02:43:09 -590.514323 7.008159 BFGS: 55 02:43:10 -591.837432 7.017855 BFGS: 56 02:43:11 -593.164680 7.029590 BFGS: 57 02:43:12 -594.494532 7.038259 BFGS: 58 02:43:13 -595.825427 7.044840 BFGS: 59 02:43:14 -597.152302 7.048823 BFGS: 60 02:43:15 -598.469904 7.047001 BFGS: 61 02:43:16 -599.771737 7.044699 BFGS: 62 02:43:16 -601.053723 7.038614 BFGS: 63 02:43:18 -602.311048 7.028697 BFGS: 64 02:43:19 -603.540038 7.015138 BFGS: 65 02:43:19 -604.738539 6.998351 BFGS: 66 02:43:20 -605.905924 6.978911 BFGS: 67 02:43:21 -607.042844 6.957474 BFGS: 68 02:43:22 -608.151616 6.953601 BFGS: 69 02:43:23 -609.232198 7.104467 BFGS: 70 02:43:24 -610.290655 7.254518 BFGS: 71 02:43:25 -611.328187 7.403507 BFGS: 72 02:43:26 -612.347039 7.549354 BFGS: 73 02:43:27 -613.346985 7.696081 BFGS: 74 02:43:27 -614.332349 7.840971 BFGS: 75 02:43:28 -615.303831 7.980665 BFGS: 76 02:43:29 -616.260753 8.122913 BFGS: 77 02:43:30 -617.206206 8.263000 BFGS: 78 02:43:31 -618.141220 8.398636 BFGS: 79 02:43:32 -619.063841 8.534242 BFGS: 80 02:43:32 -619.977902 8.668499 BFGS: 81 02:43:33 -620.883130 8.801139 BFGS: 82 02:43:34 -621.784093 8.931725 BFGS: 83 02:43:35 -622.680710 9.060349 BFGS: 84 02:43:35 -623.572824 9.187108 BFGS: 85 02:43:36 -624.460791 9.313626 BFGS: 86 02:43:37 -625.343690 9.436916 BFGS: 87 02:43:38 -626.223054 9.558849 BFGS: 88 02:43:39 -627.109652 9.679242 BFGS: 89 02:43:39 -627.996362 9.799741 BFGS: 90 02:43:40 -628.883515 9.920230 BFGS: 91 02:43:41 -629.771597 10.040570 BFGS: 92 02:43:42 -630.661098 10.160625 BFGS: 93 02:43:43 -631.552485 10.280263 BFGS: 94 02:43:43 -632.446602 10.404513 BFGS: 95 02:43:44 -633.353259 10.523723 BFGS: 96 02:43:45 -634.263959 10.642113 BFGS: 97 02:43:46 -635.177073 10.759532 BFGS: 98 02:43:46 -636.092460 10.875647 BFGS: 99 02:43:47 -637.010769 10.990161 BFGS: 100 02:43:48 -637.933102 11.102844 BFGS: 101 02:43:49 -638.860833 11.213512 BFGS: 102 02:43:50 -639.795511 11.322005 BFGS: 103 02:43:51 -640.738825 11.428169 BFGS: 104 02:43:52 -641.692605 11.531846 BFGS: 105 02:43:53 -642.658839 11.632868 BFGS: 106 02:43:54 -643.639852 11.728068 BFGS: 107 02:43:55 -644.637272 11.824163 BFGS: 108 02:43:56 -645.654411 11.916593 BFGS: 109 02:43:57 -646.694310 12.005511 BFGS: 110 02:43:58 -647.760969 12.091032 BFGS: 111 02:43:59 -648.864133 12.172413 BFGS: 112 02:43:59 -650.032619 12.254005 BFGS: 113 02:44:00 -651.260351 12.335461 BFGS: 114 02:44:01 -652.544941 12.415223 BFGS: 115 02:44:02 -653.895307 12.495945 BFGS: 116 02:44:03 -655.312430 12.575226 BFGS: 117 02:44:04 -656.801912 12.654068 BFGS: 118 02:44:05 -658.371382 12.732307 BFGS: 119 02:44:06 -660.032361 12.806745 BFGS: 120 02:44:07 -661.796711 12.887673 BFGS: 121 02:44:08 -663.685938 12.974912 BFGS: 122 02:44:09 -665.750808 13.076589 BFGS: 123 02:44:10 -668.019811 13.197636 BFGS: 124 02:44:11 -670.523445 13.347561 BFGS: 125 02:44:12 -673.310237 13.537880 BFGS: 126 02:44:12 -676.435495 13.783262 BFGS: 127 02:44:13 -679.957087 14.099845 BFGS: 128 02:44:14 -683.898417 14.500048 BFGS: 129 02:44:15 -688.264214 14.977761 BFGS: 130 02:44:16 -692.766005 15.467244 BFGS: 131 02:44:17 -696.984077 15.873827 BFGS: 132 02:44:18 -700.653901 16.160733 BFGS: 133 02:44:19 -703.858051 16.370503 BFGS: 134 02:44:20 -706.432978 16.513038 BFGS: 135 02:44:21 -708.817681 16.654273 BFGS: 136 02:44:22 -711.131574 16.810425 BFGS: 137 02:44:23 -713.452977 16.988108 BFGS: 138 02:44:24 -715.796104 17.190573 BFGS: 139 02:44:25 -718.157021 17.416717 BFGS: 140 02:44:26 -720.522484 17.663483 BFGS: 141 02:44:27 -722.876926 17.926799 BFGS: 142 02:44:28 -725.208302 18.200846 BFGS: 143 02:44:29 -727.500756 18.485202 BFGS: 144 02:44:30 -729.743714 18.775636 BFGS: 145 02:44:31 -731.930737 19.069779 BFGS: 146 02:44:33 -734.059609 19.370552 BFGS: 147 02:44:34 -736.113013 19.661999 BFGS: 148 02:44:35 -738.117037 19.957204 BFGS: 149 02:44:36 -740.071442 20.254241 BFGS: 150 02:44:37 -741.975440 20.552267 BFGS: 151 02:44:38 -743.780404 20.838056 BFGS: 152 02:44:40 -745.552650 21.126945 BFGS: 153 02:44:41 -747.294536 21.419174 BFGS: 154 02:44:42 -748.971358 21.705012 BFGS: 155 02:44:42 -750.619822 21.992293 BFGS: 156 02:44:43 -752.234513 22.278198 BFGS: 157 02:44:44 -753.809298 22.561045 BFGS: 158 02:44:45 -755.341232 22.839059 BFGS: 159 02:44:46 -756.830274 23.111260 BFGS: 160 02:44:47 -758.278766 23.377271 BFGS: 161 02:44:48 -759.690440 23.637215 BFGS: 162 02:44:49 -761.069985 23.891536 BFGS: 163 02:44:50 -762.384783 24.133665 BFGS: 164 02:44:51 -763.696497 24.375664 BFGS: 165 02:44:51 -765.011861 24.618887 BFGS: 166 02:44:52 -766.330241 24.868334 BFGS: 167 02:44:53 -767.909742 25.209116 BFGS: 168 02:44:54 -770.722311 25.914289 BFGS: 169 02:44:55 -772.534353 26.329726 BFGS: 170 02:44:56 -777.425493 27.823474 BFGS: 171 02:44:57 -780.774354 28.815551 BFGS: 172 02:44:58 -784.676716 30.073532 BFGS: 173 02:44:59 -787.994521 31.156680 BFGS: 174 02:45:00 -791.371675 32.313616 BFGS: 175 02:45:01 -794.190050 33.282355 BFGS: 176 02:45:03 -796.948768 34.260130 BFGS: 177 02:45:04 -799.191712 35.051315 BFGS: 178 02:45:05 -801.466376 35.864232 BFGS: 179 02:45:06 -803.241726 36.461996 BFGS: 180 02:45:07 -805.447244 37.201876 BFGS: 181 02:45:08 -806.807990 37.600185 BFGS: 182 02:45:09 -810.341020 38.618071 BFGS: 183 02:45:10 -811.241170 38.832082 BFGS: 184 02:45:12 -815.059551 39.255941 BFGS: 185 02:45:13 -816.410378 39.454399 BFGS: 186 02:45:14 -820.002569 38.669325 BFGS: 187 02:45:15 -822.764834 38.238519 BFGS: 188 02:45:16 -834.118893 37.177671 BFGS: 189 02:45:17 -847.115678 36.853335 BFGS: 190 02:45:18 -862.497025 32.281281 BFGS: 191 02:45:19 -873.983503 29.489143 BFGS: 192 02:45:20 -886.964302 24.468355 BFGS: 193 02:45:21 -898.028419 19.674539 BFGS: 194 02:45:22 -907.424651 16.399760 BFGS: 195 02:45:23 -915.604228 17.489018 BFGS: 196 02:45:24 -923.083619 18.206907 BFGS: 197 02:45:26 -930.079587 18.092532 BFGS: 198 02:45:27 -937.173679 16.870789 BFGS: 199 02:45:28 -944.601546 14.838669 BFGS: 200 02:45:29 -951.539844 12.683206 BFGS: 201 02:45:31 -957.046808 10.439901 BFGS: 202 02:45:32 -960.998714 10.131436 BFGS: 203 02:45:33 -963.161136 12.117709 BFGS: 204 02:45:34 -968.674639 7.564916 BFGS: 205 02:45:36 -972.138049 7.308220 BFGS: 206 02:45:37 -975.121382 7.634090 BFGS: 207 02:45:38 -977.667300 7.799277 BFGS: 208 02:45:39 -979.802863 7.895335 BFGS: 209 02:45:41 -981.536317 7.882160 BFGS: 210 02:45:42 -982.905848 8.938880 BFGS: 211 02:45:44 -984.004180 10.465316 BFGS: 212 02:45:45 -985.080939 10.984075 BFGS: 213 02:45:46 -986.519877 9.516028 BFGS: 214 02:45:48 -988.440150 4.509893 BFGS: 215 02:45:49 -989.232681 4.216921 BFGS: 216 02:45:50 -989.529558 4.338158 BFGS: 217 02:45:52 -989.630546 3.655639 BFGS: 218 02:45:53 -989.694611 3.912937 BFGS: 219 02:45:55 -989.725429 4.089933 BFGS: 220 02:45:56 -989.739457 4.301624 BFGS: 221 02:45:57 -989.740263 4.295299 BFGS: 222 02:45:58 -989.754757 4.190762 BFGS: 223 02:46:00 -989.786019 4.052720 BFGS: 224 02:46:01 -989.845866 3.893395 BFGS: 225 02:46:02 -989.907745 3.823663 BFGS: 226 02:46:04 -989.970742 3.818907 BFGS: 227 02:46:05 -990.028905 3.861891 BFGS: 228 02:46:06 -990.072989 3.955594 BFGS: 229 02:46:07 -990.091116 4.077923 BFGS: 230 02:46:08 -990.093216 4.105113 BFGS: 231 02:46:10 -990.097203 4.190374 BFGS: 232 02:46:11 -990.098294 4.201305 BFGS: 233 02:46:12 -990.107218 4.249261 BFGS: 234 02:46:13 -990.124379 4.321855 BFGS: 235 02:46:15 -990.169397 4.431964 BFGS: 236 02:46:16 -990.259451 4.568193 BFGS: 237 02:46:17 -990.406078 4.714594 BFGS: 238 02:46:18 -990.620890 4.870434 BFGS: 239 02:46:20 -990.908536 5.034118 BFGS: 240 02:46:21 -991.268106 5.203785 BFGS: 241 02:46:22 -991.694515 5.377398 BFGS: 242 02:46:23 -992.179833 5.552912 BFGS: 243 02:46:24 -992.714422 5.728455 BFGS: 244 02:46:25 -993.287721 5.902432 BFGS: 245 02:46:26 -993.888369 6.073559 BFGS: 246 02:46:27 -994.501775 6.240630 BFGS: 247 02:46:28 -995.157569 6.413125 BFGS: 248 02:46:29 -995.878306 6.593538 BFGS: 249 02:46:30 -996.676546 6.777114 BFGS: 250 02:46:31 -997.582073 6.968729 BFGS: 251 02:46:33 -998.572119 7.152991 BFGS: 252 02:46:34 -999.669243 7.332713 BFGS: 253 02:46:36 -1000.880093 7.506329 BFGS: 254 02:46:37 -1002.209317 7.672152 BFGS: 255 02:46:39 -1003.660352 7.829736 BFGS: 256 02:46:39 -1005.244382 7.980355 BFGS: 257 02:46:40 -1006.943388 8.117746 BFGS: 258 02:46:41 -1008.762859 8.242050 BFGS: 259 02:46:42 -1010.698324 8.361356 BFGS: 260 02:46:43 -1012.764281 8.468304 BFGS: 261 02:46:44 -1014.926380 8.562750 BFGS: 262 02:46:46 -1017.194606 8.649480 BFGS: 263 02:46:47 -1019.583579 8.722097 BFGS: 264 02:46:48 -1022.076174 8.782849 BFGS: 265 02:46:49 -1024.648657 8.824200 BFGS: 266 02:46:50 -1027.282628 8.849903 BFGS: 267 02:46:51 -1029.985454 8.857403 BFGS: 268 02:46:52 -1032.737620 8.848003 BFGS: 269 02:46:53 -1035.522992 8.813636 BFGS: 270 02:46:55 -1038.373122 8.746716 BFGS: 271 02:46:56 -1041.118790 8.657200 BFGS: 272 02:46:57 -1043.879319 8.523298 BFGS: 273 02:46:59 -1046.341123 8.392817 BFGS: 274 02:47:00 -1049.070565 8.165317 BFGS: 275 02:47:01 -1051.403798 7.948866 BFGS: 276 02:47:03 -1053.911409 7.631783 BFGS: 277 02:47:04 -1056.105700 7.308353 BFGS: 278 02:47:05 -1058.368763 6.901075 BFGS: 279 02:47:06 -1060.354636 6.490083 BFGS: 280 02:47:07 -1062.335053 6.406369 BFGS: 281 02:47:09 -1064.093085 6.426742 BFGS: 282 02:47:10 -1065.799735 6.468511 BFGS: 283 02:47:11 -1067.356232 6.483078 BFGS: 284 02:47:12 -1068.827107 6.500241 BFGS: 285 02:47:13 -1070.185137 6.502269 BFGS: 286 02:47:14 -1071.475175 6.508623 BFGS: 287 02:47:16 -1072.675578 6.504451 BFGS: 288 02:47:17 -1073.820105 6.500910 BFGS: 289 02:47:18 -1074.905998 6.494476 BFGS: 290 02:47:19 -1075.946613 6.488799 BFGS: 291 02:47:20 -1076.942082 6.483670 BFGS: 292 02:47:21 -1077.905588 6.479793 BFGS: 293 02:47:22 -1078.835896 6.472205 BFGS: 294 02:47:23 -1079.744965 6.471383 BFGS: 295 02:47:24 -1080.625876 6.462954 BFGS: 296 02:47:26 -1081.497468 6.462888 BFGS: 297 02:47:27 -1082.343665 6.455534 BFGS: 298 02:47:28 -1083.190556 6.463173 BFGS: 299 02:47:29 -1084.008727 6.453286 BFGS: 300 02:47:31 -1084.845411 6.472179 BFGS: 301 02:47:32 -1085.646345 6.460887 BFGS: 302 02:47:34 -1086.475040 6.479752 BFGS: 303 02:47:35 -1087.271111 6.478267 BFGS: 304 02:47:36 -1088.089318 6.495117 BFGS: 305 02:47:38 -1088.888259 6.494549 BFGS: 306 02:47:39 -1089.699907 6.511030 BFGS: 307 02:47:41 -1090.503814 6.519424 BFGS: 308 02:47:42 -1091.316382 6.533485 BFGS: 309 02:47:43 -1092.124622 6.542313 BFGS: 310 02:47:45 -1092.937742 6.555222 BFGS: 311 02:47:46 -1093.751157 6.567902 BFGS: 312 02:47:47 -1094.568979 6.586099 BFGS: 313 02:47:49 -1095.394876 6.606577 BFGS: 314 02:47:50 -1096.216508 6.619479 BFGS: 315 02:47:51 -1097.050480 6.644865 BFGS: 316 02:47:52 -1097.888582 6.664732 BFGS: 317 02:47:54 -1098.732157 6.686059 BFGS: 318 02:47:55 -1099.583567 6.708344 BFGS: 319 02:47:56 -1100.442615 6.809501 BFGS: 320 02:47:57 -1101.310684 6.967149 BFGS: 321 02:47:59 -1102.188258 7.126162 BFGS: 322 02:48:00 -1103.076443 7.275520 BFGS: 323 02:48:01 -1103.975690 7.428758 BFGS: 324 02:48:02 -1104.887865 7.576282 BFGS: 325 02:48:03 -1105.814165 7.718065 BFGS: 326 02:48:04 -1106.753000 7.859091 BFGS: 327 02:48:05 -1107.706527 7.993892 BFGS: 328 02:48:06 -1108.679156 8.124806 BFGS: 329 02:48:07 -1109.661643 8.253947 BFGS: 330 02:48:09 -1110.664695 8.377763 BFGS: 331 02:48:10 -1111.681232 8.498241 BFGS: 332 02:48:11 -1112.717899 8.615192 BFGS: 333 02:48:13 -1113.770599 8.727187 BFGS: 334 02:48:14 -1114.843752 8.836679 BFGS: 335 02:48:15 -1115.934836 8.940467 BFGS: 336 02:48:16 -1117.047114 9.042140 BFGS: 337 02:48:17 -1118.177708 9.142673 BFGS: 338 02:48:19 -1119.341851 9.226730 BFGS: 339 02:48:20 -1120.516018 9.321684 BFGS: 340 02:48:21 -1121.721373 9.405695 BFGS: 341 02:48:22 -1122.943858 9.485434 BFGS: 342 02:48:23 -1124.198478 9.561052 BFGS: 343 02:48:25 -1125.467560 9.632045 BFGS: 344 02:48:26 -1126.767565 9.702553 BFGS: 345 02:48:28 -1128.085700 9.777239 BFGS: 346 02:48:29 -1129.434463 9.866592 BFGS: 347 02:48:31 -1130.804027 9.949486 BFGS: 348 02:48:33 -1132.207545 10.030017 BFGS: 349 02:48:34 -1133.628532 10.098691 BFGS: 350 02:48:35 -1135.095642 10.171462 BFGS: 351 02:48:36 -1136.571019 10.235220 BFGS: 352 02:48:37 -1138.088476 10.294250 BFGS: 353 02:48:38 -1139.623927 10.353565 BFGS: 354 02:48:39 -1141.194041 10.407936 BFGS: 355 02:48:41 -1142.785209 10.458774 BFGS: 356 02:48:42 -1144.415656 10.502162 BFGS: 357 02:48:44 -1146.062051 10.545807 BFGS: 358 02:48:45 -1147.752042 10.585270 BFGS: 359 02:48:46 -1149.462022 10.618252 BFGS: 360 02:48:47 -1151.211772 10.649710 BFGS: 361 02:48:49 -1152.980632 10.676735 BFGS: 362 02:48:50 -1154.794242 10.701247 BFGS: 363 02:48:51 -1156.621137 10.721279 BFGS: 364 02:48:53 -1158.500202 10.739224 BFGS: 365 02:48:54 -1160.385941 10.746586 BFGS: 366 02:48:55 -1162.341546 10.759158 BFGS: 367 02:48:57 -1164.282283 10.761474 BFGS: 368 02:48:58 -1166.316404 10.768586 BFGS: 369 02:48:59 -1168.283016 10.757523 BFGS: 370 02:49:01 -1169.737313 10.718403 BFGS: 371 02:49:02 -1171.781081 10.692289 BFGS: 372 02:49:04 -1174.017126 10.726965 BFGS: 373 02:49:05 -1176.716267 10.926352 BFGS: 374 02:49:07 -1178.956930 10.783774 BFGS: 375 02:49:08 -1181.188499 10.908484 BFGS: 376 02:49:09 -1183.469729 11.037445 BFGS: 377 02:49:11 -1185.781708 11.166289 BFGS: 378 02:49:12 -1188.129800 11.297269 BFGS: 379 02:49:14 -1190.514140 11.436226 BFGS: 380 02:49:15 -1192.940625 11.574176 BFGS: 381 02:49:16 -1195.398822 11.714597 BFGS: 382 02:49:18 -1197.891732 11.855941 BFGS: 383 02:49:19 -1200.426270 11.997528 BFGS: 384 02:49:20 -1202.996585 12.140102 BFGS: 385 02:49:21 -1205.604831 12.292276 BFGS: 386 02:49:23 -1208.252746 12.446539 BFGS: 387 02:49:24 -1210.940628 12.594472 BFGS: 388 02:49:26 -1213.665368 12.744016 BFGS: 389 02:49:27 -1216.429704 12.902491 BFGS: 390 02:49:28 -1219.232023 13.055024 BFGS: 391 02:49:29 -1222.076737 13.214666 BFGS: 392 02:49:31 -1224.964735 13.372966 BFGS: 393 02:49:32 -1227.890327 13.538518 BFGS: 394 02:49:34 -1230.856728 13.706044 BFGS: 395 02:49:35 -1233.862829 13.870838 BFGS: 396 02:49:36 -1236.916102 14.036071 BFGS: 397 02:49:37 -1240.008617 14.204876 BFGS: 398 02:49:38 -1243.146319 14.376131 BFGS: 399 02:49:39 -1246.323333 14.546478 BFGS: 400 02:49:40 -1249.546811 14.719630 BFGS: 401 02:49:41 -1252.813733 14.895767 BFGS: 402 02:49:43 -1256.122654 15.071098 BFGS: 403 02:49:44 -1259.477006 15.245996 BFGS: 404 02:49:46 -1262.871607 15.420929 BFGS: 405 02:49:47 -1266.309231 15.596964 BFGS: 406 02:49:48 -1269.789765 15.773890 BFGS: 407 02:49:50 -1273.313386 15.951647 BFGS: 408 02:49:51 -1276.880182 16.130147 BFGS: 409 02:49:52 -1280.490680 16.312063 BFGS: 410 02:49:54 -1284.143105 16.491660 BFGS: 411 02:49:55 -1287.839890 16.671960 BFGS: 412 02:49:57 -1291.581538 16.865047 BFGS: 413 02:49:58 -1295.367151 17.049807 BFGS: 414 02:49:59 -1299.205906 17.233628 BFGS: 415 02:50:01 -1303.079108 17.414279 BFGS: 416 02:50:02 -1306.996180 17.598042 BFGS: 417 02:50:04 -1310.953066 17.780694 BFGS: 418 02:50:05 -1314.953188 17.964363 BFGS: 419 02:50:07 -1318.995128 18.144809 BFGS: 420 02:50:08 -1323.078357 18.323604 BFGS: 421 02:50:09 -1327.200523 18.500878 BFGS: 422 02:50:11 -1331.361888 18.676893 BFGS: 423 02:50:12 -1335.561322 18.851373 BFGS: 424 02:50:14 -1339.797894 19.024125 BFGS: 425 02:50:15 -1344.070503 19.194919 BFGS: 426 02:50:17 -1348.378164 19.367070 BFGS: 427 02:50:18 -1352.715815 19.532709 BFGS: 428 02:50:20 -1357.089506 19.696609 BFGS: 429 02:50:21 -1361.493045 19.857148 BFGS: 430 02:50:23 -1365.926447 20.019023 BFGS: 431 02:50:24 -1370.388529 20.176859 BFGS: 432 02:50:26 -1374.878325 20.327643 BFGS: 433 02:50:27 -1379.388566 20.473497 BFGS: 434 02:50:29 -1383.920198 20.615178 BFGS: 435 02:50:30 -1388.470970 20.755711 BFGS: 436 02:50:31 -1393.043231 20.888938 BFGS: 437 02:50:33 -1397.623819 21.018883 BFGS: 438 02:50:35 -1402.219714 21.145166 BFGS: 439 02:50:36 -1406.821878 21.263463 BFGS: 440 02:50:38 -1411.431230 21.376877 BFGS: 441 02:50:39 -1416.047699 21.488774 BFGS: 442 02:50:41 -1420.652432 21.587270 BFGS: 443 02:50:42 -1425.268873 21.679789 BFGS: 444 02:50:44 -1429.869540 21.766925 BFGS: 445 02:50:46 -1434.464496 21.850049 BFGS: 446 02:50:48 -1439.055406 21.920966 BFGS: 447 02:50:50 -1443.627502 21.982973 BFGS: 448 02:50:52 -1448.186989 22.038553 BFGS: 449 02:50:54 -1452.728497 22.089519 BFGS: 450 02:50:56 -1457.250154 22.130020 BFGS: 451 02:50:57 -1461.754326 22.168037 BFGS: 452 02:50:59 -1466.230478 22.197160 BFGS: 453 02:51:00 -1470.698874 22.225049 BFGS: 454 02:51:02 -1475.115570 22.234450 BFGS: 455 02:51:03 -1479.539990 22.249569 BFGS: 456 02:51:05 -1483.934069 22.252459 BFGS: 457 02:51:07 -1488.301450 22.248396 BFGS: 458 02:51:09 -1492.647334 22.241925 BFGS: 459 02:51:11 -1496.962150 22.225280 BFGS: 460 02:51:12 -1501.263938 22.205754 BFGS: 461 02:51:14 -1505.533747 22.178741 BFGS: 462 02:51:15 -1509.793431 22.147507 BFGS: 463 02:51:17 -1514.037458 22.110532 BFGS: 464 02:51:19 -1518.268912 22.074408 BFGS: 465 02:51:21 -1522.478270 22.025668 BFGS: 466 02:51:23 -1526.684359 21.977770 BFGS: 467 02:51:25 -1530.859730 21.922710 BFGS: 468 02:51:27 -1535.040488 21.863713 BFGS: 469 02:51:29 -1539.179929 21.790088 BFGS: 470 02:51:31 -1543.323317 21.716246 BFGS: 471 02:51:32 -1547.428933 21.636251 BFGS: 472 02:51:34 -1551.529924 21.548818 BFGS: 473 02:51:36 -1555.594678 21.455189 BFGS: 474 02:51:38 -1559.638142 21.356743 BFGS: 475 02:51:40 -1563.649783 21.244588 BFGS: 476 02:51:42 -1567.657346 21.130572 BFGS: 477 02:51:43 -1571.620551 21.004699 BFGS: 478 02:51:44 -1575.573200 20.879168 BFGS: 479 02:51:46 -1579.484930 20.742822 BFGS: 480 02:51:48 -1583.372749 20.603178 BFGS: 481 02:51:49 -1587.240913 20.450525 BFGS: 482 02:51:51 -1591.059779 20.296368 BFGS: 483 02:51:53 -1594.850946 20.123929 BFGS: 484 02:51:55 -1598.622746 19.946215 BFGS: 485 02:51:57 -1602.349387 19.760621 BFGS: 486 02:51:59 -1606.055004 19.565419 BFGS: 487 02:52:01 -1609.716576 19.364332 BFGS: 488 02:52:03 -1613.361229 19.156667 BFGS: 489 02:52:05 -1616.949666 18.931474 BFGS: 490 02:52:07 -1620.531776 18.712287 BFGS: 491 02:52:08 -1624.035343 18.468466 BFGS: 492 02:52:10 -1627.565209 18.233727 BFGS: 493 02:52:11 -1630.999646 17.966912 BFGS: 494 02:52:13 -1634.475938 17.713524 BFGS: 495 02:52:14 -1637.819026 17.422592 BFGS: 496 02:52:16 -1641.254903 17.153279 BFGS: 497 02:52:18 -1644.506845 16.840827 BFGS: 498 02:52:20 -1647.888806 16.560957 BFGS: 499 02:52:22 -1651.082625 16.228103 BFGS: 500 02:52:24 -1654.382100 16.294612 BFGS: 501 02:52:25 -1657.522257 16.476833 BFGS: 502 02:52:27 -1660.735795 16.585723 BFGS: 503 02:52:28 -1663.827092 16.748010 BFGS: 504 02:52:30 -1666.958289 17.024109 BFGS: 505 02:52:31 -1669.992227 17.432190 BFGS: 506 02:52:33 -1673.048692 17.811980 BFGS: 507 02:52:34 -1676.026159 18.224833 BFGS: 508 02:52:36 -1679.012074 18.604910 BFGS: 509 02:52:37 -1681.931735 19.015777 BFGS: 510 02:52:38 -1684.842600 19.406189 BFGS: 511 02:52:40 -1687.699867 19.821079 BFGS: 512 02:52:42 -1690.543479 20.219369 BFGS: 513 02:52:44 -1693.329878 20.633706 BFGS: 514 02:52:45 -1696.106886 21.020821 BFGS: 515 02:52:47 -1698.821921 21.431100 BFGS: 516 02:52:49 -1701.527076 21.808362 BFGS: 517 02:52:50 -1704.164248 22.213416 BFGS: 518 02:52:52 -1706.795705 22.575362 BFGS: 519 02:52:54 -1709.344472 22.971630 BFGS: 520 02:52:56 -1711.899492 23.296771 BFGS: 521 02:52:58 -1714.338560 23.686138 BFGS: 522 02:53:00 -1716.808801 23.958649 BFGS: 523 02:53:02 -1719.123453 24.346422 BFGS: 524 02:53:04 -1721.483791 24.517460 BFGS: 525 02:53:06 -1723.633296 24.899264 BFGS: 526 02:53:08 -1725.836624 24.939238 BFGS: 527 02:53:10 -1727.777005 25.292625 BFGS: 528 02:53:12 -1729.739421 25.184091 BFGS: 529 02:53:13 -1731.414785 25.462286 BFGS: 530 02:53:15 -1733.051425 25.179326 BFGS: 531 02:53:17 -1734.432206 25.369721 BFGS: 532 02:53:18 -1735.829146 24.849341 BFGS: 533 02:53:20 -1737.212972 24.994813 BFGS: 534 02:53:22 -1738.925847 24.561859 BFGS: 535 02:53:23 -1741.046744 24.652976 BFGS: 536 02:53:25 -1743.966135 24.601809 BFGS: 537 02:53:27 -1747.889574 24.470790 BFGS: 538 02:53:28 -1753.149256 24.220219 BFGS: 539 02:53:29 -1759.875196 23.862797 BFGS: 540 02:53:31 -1768.222499 23.349723 BFGS: 541 02:53:32 -1778.019169 22.718909 BFGS: 542 02:53:33 -1789.204413 21.886144 BFGS: 543 02:53:34 -1801.328260 21.917330 BFGS: 544 02:53:36 -1814.143811 21.589120 BFGS: 545 02:53:37 -1827.229412 20.792606 BFGS: 546 02:53:39 -1840.443133 19.452781 BFGS: 547 02:53:41 -1853.435587 17.487735 BFGS: 548 02:53:43 -1865.858229 14.783021 BFGS: 549 02:53:45 -1877.186004 11.177180 BFGS: 550 02:53:47 -1885.732709 12.834209 BFGS: 551 02:53:49 -1889.714919 14.285698 BFGS: 552 02:53:51 -1890.755729 14.212342 BFGS: 553 02:53:53 -1891.982109 13.655946 BFGS: 554 02:53:55 -1892.426613 13.238333 BFGS: 555 02:53:57 -1893.148328 12.422150 BFGS: 556 02:53:59 -1893.532499 11.951178 BFGS: 557 02:54:01 -1893.885072 11.623711 BFGS: 558 02:54:02 -1894.036245 11.484937 BFGS: 559 02:54:04 -1894.148245 11.414647 BFGS: 560 02:54:06 -1894.178163 11.383722 BFGS: 561 02:54:08 -1894.361773 11.257736 BFGS: 562 02:54:10 -1894.688970 11.072353 BFGS: 563 02:54:11 -1895.566278 10.584932 BFGS: 564 02:54:13 -1897.487767 9.501015 BFGS: 565 02:54:15 -1899.340373 8.618006 BFGS: 566 02:54:17 -1901.259829 7.826463 BFGS: 567 02:54:18 -1903.202211 7.089361 BFGS: 568 02:54:20 -1905.094640 6.379160 BFGS: 569 02:54:21 -1906.888304 5.667087 BFGS: 570 02:54:23 -1908.544016 4.939706 BFGS: 571 02:54:25 -1910.026724 4.194555 BFGS: 572 02:54:27 -1911.305168 3.425188 BFGS: 573 02:54:29 -1912.352851 2.634267 BFGS: 574 02:54:30 -1913.141907 1.810702 BFGS: 575 02:54:32 -1913.652130 0.952386 BFGS: 576 02:54:33 -1913.854132 0.117058 BFGS: 577 02:54:35 -1913.855910 0.025732 BFGS: 578 02:54:37 -1913.855961 0.010882 BFGS: 579 02:54:39 -1913.855978 0.002737 BFGS: 580 02:54:41 -1913.855979 0.001216 BFGS: 581 02:54:43 -1913.855979 0.000263 BFGS: 582 02:54:45 -1913.855979 0.000072 BFGS: 583 02:54:47 -1913.855979 0.000014 BFGS: 584 02:54:49 -1913.855979 0.000000 BFGS: 585 02:54:51 -1913.855979 0.000000 BFGS: 586 02:54:52 -1913.855979 0.000000 BFGS: 587 02:54:54 -1913.855979 0.000000 Minimization converged after 587 steps. Maximum force component: 3.2899954827572417e-09 eV/Angstrom Maximum stress component: 7.690075318520816e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.64999702e-01 3.86036282e-31 2.50000000e-01] [9.35000298e-01 3.54513260e-31 7.50000000e-01] [4.35000298e-01 5.00000000e-01 2.50000000e-01] [6.49997018e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.64999702e-01 0.00000000e+00] [7.50000000e-01 9.35000298e-01 0.00000000e+00] [2.50000000e-01 4.35000298e-01 5.00000000e-01] [7.50000000e-01 6.49997018e-02 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.64999702e-01] [0.00000000e+00 7.50000000e-01 9.35000298e-01] [5.00000000e-01 2.50000000e-01 4.35000298e-01] [5.00000000e-01 7.50000000e-01 6.49997018e-02] [7.60754231e-01 0.00000000e+00 2.50000000e-01] [7.39245769e-01 0.00000000e+00 7.50000000e-01] [2.39245769e-01 5.00000000e-01 2.50000000e-01] [2.60754231e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.60754231e-01 1.60754154e-31] [7.50000000e-01 7.39245769e-01 0.00000000e+00] [2.50000000e-01 2.39245769e-01 5.00000000e-01] [7.50000000e-01 2.60754231e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.60754231e-01] [0.00000000e+00 7.50000000e-01 7.39245769e-01] [5.00000000e-01 2.50000000e-01 2.39245769e-01] [5.00000000e-01 7.50000000e-01 2.60754231e-01] [3.06753687e-01 3.35361404e-01 6.63183759e-01] [1.93246313e-01 6.64638596e-01 1.63183759e-01] [6.93246313e-01 8.35361404e-01 8.36816241e-01] [8.06753687e-01 1.64638596e-01 3.36816241e-01] [6.63183759e-01 3.06753687e-01 3.35361404e-01] [1.63183759e-01 1.93246313e-01 6.64638596e-01] [8.36816241e-01 6.93246313e-01 8.35361404e-01] [3.36816241e-01 8.06753687e-01 1.64638596e-01] [3.35361404e-01 6.63183759e-01 3.06753687e-01] [6.64638596e-01 1.63183759e-01 1.93246313e-01] [8.35361404e-01 8.36816241e-01 6.93246313e-01] [1.64638596e-01 3.36816241e-01 8.06753687e-01] [8.06753687e-01 8.35361404e-01 1.63183759e-01] [6.93246313e-01 1.64638596e-01 6.63183759e-01] [1.93246313e-01 3.35361404e-01 3.36816241e-01] [3.06753687e-01 6.64638596e-01 8.36816241e-01] [1.63183759e-01 8.06753687e-01 8.35361404e-01] [6.63183759e-01 6.93246313e-01 1.64638596e-01] [3.36816241e-01 1.93246313e-01 3.35361404e-01] [8.36816241e-01 3.06753687e-01 6.64638596e-01] [8.35361404e-01 1.63183759e-01 8.06753687e-01] [1.64638596e-01 6.63183759e-01 6.93246313e-01] [3.35361404e-01 3.36816241e-01 1.93246313e-01] [6.64638596e-01 8.36816241e-01 3.06753687e-01] [8.89332161e-01 1.43048973e-01 7.35434224e-02] [6.10667839e-01 8.56951027e-01 5.73543422e-01] [1.10667839e-01 6.43048973e-01 4.26456578e-01] [3.89332161e-01 3.56951027e-01 9.26456578e-01] [7.35434224e-02 8.89332161e-01 1.43048973e-01] [5.73543422e-01 6.10667839e-01 8.56951027e-01] [4.26456578e-01 1.10667839e-01 6.43048973e-01] [9.26456578e-01 3.89332161e-01 3.56951027e-01] [1.43048973e-01 7.35434224e-02 8.89332161e-01] [8.56951027e-01 5.73543422e-01 6.10667839e-01] [6.43048973e-01 4.26456578e-01 1.10667839e-01] [3.56951027e-01 9.26456578e-01 3.89332161e-01] [3.89332161e-01 6.43048973e-01 5.73543422e-01] [1.10667839e-01 3.56951027e-01 7.35434224e-02] [6.10667839e-01 1.43048973e-01 9.26456578e-01] [8.89332161e-01 8.56951027e-01 4.26456578e-01] [5.73543422e-01 3.89332161e-01 6.43048973e-01] [7.35434224e-02 1.10667839e-01 3.56951027e-01] [9.26456578e-01 6.10667839e-01 1.43048973e-01] [4.26456578e-01 8.89332161e-01 8.56951027e-01] [6.43048973e-01 5.73543422e-01 3.89332161e-01] [3.56951027e-01 7.35434224e-02 1.10667839e-01] [1.43048973e-01 9.26456578e-01 6.10667839e-01] [8.56951027e-01 4.26456578e-01 8.89332161e-01]] cellpar = Cell([6.524844928607971, 6.524844928607971, 6.524844928607971]) forces = [[ 2.08256781e-09 1.37258535e-29 2.05887803e-29] [-2.08256781e-09 -4.11775606e-29 -3.43146338e-29] [-2.08256781e-09 0.00000000e+00 4.11775606e-29] [ 2.08256781e-09 0.00000000e+00 -4.11775606e-29] [-4.11775606e-29 2.08256781e-09 0.00000000e+00] [ 1.37258535e-29 -2.08256781e-09 -5.49034142e-29] [ 4.11775606e-29 -2.08256781e-09 0.00000000e+00] [-4.11775606e-29 2.08256781e-09 -1.37258535e-28] [ 0.00000000e+00 -3.43146338e-29 2.08256781e-09] [-4.11775606e-29 1.37258535e-29 -2.08256781e-09] [ 0.00000000e+00 4.11775606e-29 -2.08256781e-09] [-1.37258535e-28 -4.11775606e-29 2.08256781e-09] [-7.08987471e-10 -3.43146338e-29 0.00000000e+00] [ 7.08987471e-10 -2.47065364e-28 0.00000000e+00] [ 7.08987471e-10 0.00000000e+00 1.37258535e-29] [-7.08987471e-10 0.00000000e+00 -1.37258535e-29] [ 0.00000000e+00 -7.08987471e-10 -3.29420485e-28] [ 0.00000000e+00 7.08987471e-10 2.19613657e-28] [ 1.37258535e-29 7.08987471e-10 -2.19613657e-28] [-1.37258535e-29 -7.08987471e-10 -2.19613657e-28] [-2.74517071e-28 0.00000000e+00 -7.08987471e-10] [ 4.11775606e-29 0.00000000e+00 7.08987471e-10] [ 0.00000000e+00 1.37258535e-29 7.08987471e-10] [ 0.00000000e+00 -1.37258535e-29 -7.08987471e-10] [ 7.74935007e-10 -1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 -1.87901579e-09 3.06794163e-09] [ 7.74935007e-10 1.87901579e-09 3.06794163e-09] [-3.06794163e-09 7.74935007e-10 -1.87901579e-09] [-3.06794163e-09 -7.74935007e-10 1.87901579e-09] [ 3.06794163e-09 -7.74935007e-10 -1.87901579e-09] [ 3.06794163e-09 7.74935007e-10 1.87901579e-09] [-1.87901579e-09 -3.06794163e-09 7.74935007e-10] [ 1.87901579e-09 -3.06794163e-09 -7.74935007e-10] [-1.87901579e-09 3.06794163e-09 -7.74935007e-10] [ 1.87901579e-09 3.06794163e-09 7.74935007e-10] [ 7.74935007e-10 -1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 -1.87901579e-09 3.06794163e-09] [ 7.74935007e-10 1.87901579e-09 3.06794163e-09] [-3.06794163e-09 7.74935007e-10 -1.87901579e-09] [-3.06794163e-09 -7.74935007e-10 1.87901579e-09] [ 3.06794163e-09 -7.74935007e-10 -1.87901579e-09] [ 3.06794163e-09 7.74935007e-10 1.87901579e-09] [-1.87901579e-09 -3.06794163e-09 7.74935007e-10] [ 1.87901579e-09 -3.06794163e-09 -7.74935007e-10] [-1.87901579e-09 3.06794163e-09 -7.74935007e-10] [ 1.87901579e-09 3.06794163e-09 7.74935007e-10] [ 3.28999548e-09 9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 -9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 9.14899645e-10 2.55111808e-10] [ 3.28999548e-09 -9.14899645e-10 2.55111808e-10] [-2.55111808e-10 3.28999548e-09 9.14899645e-10] [-2.55111808e-10 -3.28999548e-09 -9.14899645e-10] [ 2.55111808e-10 -3.28999548e-09 9.14899645e-10] [ 2.55111808e-10 3.28999548e-09 -9.14899645e-10] [ 9.14899645e-10 -2.55111808e-10 3.28999548e-09] [-9.14899645e-10 -2.55111808e-10 -3.28999548e-09] [ 9.14899645e-10 2.55111808e-10 -3.28999548e-09] [-9.14899645e-10 2.55111808e-10 3.28999548e-09] [ 3.28999548e-09 9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 -9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 9.14899645e-10 2.55111808e-10] [ 3.28999548e-09 -9.14899645e-10 2.55111808e-10] [-2.55111808e-10 3.28999548e-09 9.14899645e-10] [-2.55111808e-10 -3.28999548e-09 -9.14899645e-10] [ 2.55111808e-10 -3.28999548e-09 9.14899645e-10] [ 2.55111808e-10 3.28999548e-09 -9.14899645e-10] [ 9.14899645e-10 -2.55111808e-10 3.28999548e-09] [-9.14899645e-10 -2.55111808e-10 -3.28999548e-09] [ 9.14899645e-10 2.55111808e-10 -3.28999548e-09] [-9.14899645e-10 2.55111808e-10 3.28999548e-09]] stress = [7.69007532e-11 7.69007532e-11 7.69007532e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.5813330408764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0