element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] 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'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 14:27:57 -321.505088 22.952847 BFGS: 1 14:27:58 -369.031960 22.711254 BFGS: 2 14:27:58 -400.511358 17.353900 BFGS: 3 14:27:58 -421.409558 21.644618 BFGS: 4 14:27:58 -441.699545 13.106119 BFGS: 5 14:27:58 -457.573567 12.511498 BFGS: 6 14:27:58 -467.983942 10.007067 BFGS: 7 14:27:58 -476.822672 8.103528 BFGS: 8 14:27:58 -483.224765 6.408721 BFGS: 9 14:27:58 -488.195132 5.181407 BFGS: 10 14:27:58 -492.001132 3.961950 BFGS: 11 14:27:58 -495.117938 3.887524 BFGS: 12 14:27:59 -497.978650 4.474587 BFGS: 13 14:27:59 -500.832289 4.988852 BFGS: 14 14:27:59 -503.907901 6.093157 BFGS: 15 14:27:59 -507.566650 7.912104 BFGS: 16 14:27:59 -512.162291 9.709872 BFGS: 17 14:27:59 -517.275928 9.196700 BFGS: 18 14:27:59 -520.812693 5.803596 BFGS: 19 14:27:59 -523.822189 5.898050 BFGS: 20 14:27:59 -526.893804 8.661157 BFGS: 21 14:28:00 -529.812649 10.366557 BFGS: 22 14:28:00 -532.550411 11.451410 BFGS: 23 14:28:00 -534.668600 12.326642 BFGS: 24 14:28:00 -537.332154 9.907424 BFGS: 25 14:28:00 -539.946679 8.964238 BFGS: 26 14:28:00 -542.516002 8.405552 BFGS: 27 14:28:00 -545.091296 7.791177 BFGS: 28 14:28:00 -547.652686 8.397707 BFGS: 29 14:28:00 -550.199433 8.888909 BFGS: 30 14:28:00 -552.710027 9.431227 BFGS: 31 14:28:00 -555.180694 9.794110 BFGS: 32 14:28:00 -557.593504 10.195034 BFGS: 33 14:28:01 -559.951178 10.459056 BFGS: 34 14:28:01 -562.250462 10.708935 BFGS: 35 14:28:01 -564.500459 10.992894 BFGS: 36 14:28:01 -566.715830 11.005636 BFGS: 37 14:28:01 -568.891654 11.513357 BFGS: 38 14:28:01 -571.072442 11.149030 BFGS: 39 14:28:01 -573.222325 11.743570 BFGS: 40 14:28:01 -575.394345 11.503117 BFGS: 41 14:28:01 -577.560522 11.835008 BFGS: 42 14:28:02 -579.748560 11.720905 BFGS: 43 14:28:02 -581.926753 11.934615 BFGS: 44 14:28:02 -584.112373 11.796858 BFGS: 45 14:28:02 -586.282395 11.943134 BFGS: 46 14:28:02 -588.452712 11.727895 BFGS: 47 14:28:02 -590.597744 11.796310 BFGS: 48 14:28:02 -592.735009 11.506226 BFGS: 49 14:28:02 -594.843379 11.481559 BFGS: 50 14:28:02 -596.941619 11.150469 BFGS: 51 14:28:02 -599.016497 11.037120 BFGS: 52 14:28:02 -601.085222 10.709587 BFGS: 53 14:28:03 -603.138449 10.518144 BFGS: 54 14:28:03 -605.186078 10.276049 BFGS: 55 14:28:03 -607.226139 10.125356 BFGS: 56 14:28:03 -609.265824 9.966515 BFGS: 57 14:28:03 -611.304203 9.794997 BFGS: 58 14:28:03 -613.343267 9.614124 BFGS: 59 14:28:03 -615.382871 9.429143 BFGS: 60 14:28:03 -617.424512 9.229928 BFGS: 61 14:28:03 -619.464328 9.031723 BFGS: 62 14:28:03 -621.503884 8.835924 BFGS: 63 14:28:04 -623.544622 8.655680 BFGS: 64 14:28:04 -625.592663 8.492897 BFGS: 65 14:28:04 -627.647357 8.364864 BFGS: 66 14:28:04 -629.721509 8.412502 BFGS: 67 14:28:04 -631.814428 8.323162 BFGS: 68 14:28:04 -633.914348 8.259814 BFGS: 69 14:28:04 -636.071041 8.344805 BFGS: 70 14:28:04 -638.302737 8.519369 BFGS: 71 14:28:04 -640.630984 8.805401 BFGS: 72 14:28:04 -643.083495 9.222481 BFGS: 73 14:28:04 -645.692367 9.805247 BFGS: 74 14:28:04 -648.489897 10.594184 BFGS: 75 14:28:04 -651.493191 11.634953 BFGS: 76 14:28:04 -654.696960 12.960345 BFGS: 77 14:28:05 -658.064433 14.586511 BFGS: 78 14:28:05 -661.553065 16.506358 BFGS: 79 14:28:05 -665.135147 18.697465 BFGS: 80 14:28:05 -668.825671 21.123333 BFGS: 81 14:28:05 -672.709587 23.700157 BFGS: 82 14:28:05 -676.612752 26.058758 BFGS: 83 14:28:05 -680.343982 28.335009 BFGS: 84 14:28:05 -683.647700 31.898778 BFGS: 85 14:28:05 -688.033994 33.300631 BFGS: 86 14:28:05 -692.382361 34.962847 BFGS: 87 14:28:05 -696.134598 36.222119 BFGS: 88 14:28:05 -699.476339 37.364521 BFGS: 89 14:28:05 -702.854062 37.677468 BFGS: 90 14:28:05 -706.280628 37.875369 BFGS: 91 14:28:06 -709.738479 37.928994 BFGS: 92 14:28:06 -713.155907 37.824025 BFGS: 93 14:28:06 -716.458452 37.198328 BFGS: 94 14:28:06 -719.612233 36.521780 BFGS: 95 14:28:06 -722.724361 35.560871 BFGS: 96 14:28:06 -725.779381 35.057692 BFGS: 97 14:28:06 -728.877747 34.171288 BFGS: 98 14:28:06 -731.970534 33.525987 BFGS: 99 14:28:06 -735.085136 32.845172 BFGS: 100 14:28:06 -738.202279 32.209703 BFGS: 101 14:28:06 -741.322034 31.592799 BFGS: 102 14:28:06 -744.443194 31.006678 BFGS: 103 14:28:06 -747.543631 30.548286 BFGS: 104 14:28:06 -750.893891 29.708133 BFGS: 105 14:28:06 -754.253521 28.935614 BFGS: 106 14:28:06 -757.679984 28.179578 BFGS: 107 14:28:06 -761.222150 27.454744 BFGS: 108 14:28:06 -764.951970 26.735433 BFGS: 109 14:28:06 -768.943948 26.065362 BFGS: 110 14:28:06 -773.313850 25.382829 BFGS: 111 14:28:06 -778.184956 24.838988 BFGS: 112 14:28:07 -783.804534 24.165579 BFGS: 113 14:28:07 -790.383896 23.963556 BFGS: 114 14:28:07 -798.517860 22.839615 BFGS: 115 14:28:07 -806.259318 21.762210 BFGS: 116 14:28:07 -813.963682 22.463777 BFGS: 117 14:28:07 -821.046525 22.191218 BFGS: 118 14:28:07 -827.295337 22.139139 BFGS: 119 14:28:07 -832.944315 20.958313 BFGS: 120 14:28:07 -838.301474 20.652473 BFGS: 121 14:28:07 -843.668581 19.863215 BFGS: 122 14:28:07 -848.785275 18.622894 BFGS: 123 14:28:07 -856.350541 17.437279 BFGS: 124 14:28:07 -866.119055 15.868326 BFGS: 125 14:28:07 -877.633702 14.736479 BFGS: 126 14:28:07 -889.276638 13.695935 BFGS: 127 14:28:07 -899.867557 12.561806 BFGS: 128 14:28:07 -906.731188 11.677830 BFGS: 129 14:28:07 -911.222904 11.601124 BFGS: 130 14:28:07 -914.476936 11.606637 BFGS: 131 14:28:07 -917.103806 11.598040 BFGS: 132 14:28:07 -919.430385 11.591987 BFGS: 133 14:28:07 -921.631833 11.584538 BFGS: 134 14:28:08 -923.811386 11.860332 BFGS: 135 14:28:08 -925.992829 12.372197 BFGS: 136 14:28:08 -928.197787 12.860736 BFGS: 137 14:28:08 -930.462724 13.322087 BFGS: 138 14:28:08 -932.817892 13.749657 BFGS: 139 14:28:08 -935.302349 14.140403 BFGS: 140 14:28:08 -937.946842 14.493260 BFGS: 141 14:28:08 -940.774070 14.879146 BFGS: 142 14:28:08 -943.523690 15.719324 BFGS: 143 14:28:08 -946.667385 16.205556 BFGS: 144 14:28:08 -949.731274 16.721640 BFGS: 145 14:28:08 -952.774868 17.226128 BFGS: 146 14:28:08 -955.740705 17.717979 BFGS: 147 14:28:08 -958.621127 18.163484 BFGS: 148 14:28:08 -961.366562 18.585198 BFGS: 149 14:28:08 -964.015030 18.911723 BFGS: 150 14:28:08 -966.525043 19.226907 BFGS: 151 14:28:08 -968.941547 19.424282 BFGS: 152 14:28:08 -971.249655 19.593271 BFGS: 153 14:28:08 -973.456384 19.695841 BFGS: 154 14:28:09 -975.594937 19.755589 BFGS: 155 14:28:09 -977.641756 19.789094 BFGS: 156 14:28:09 -979.644077 19.795271 BFGS: 157 14:28:09 -981.579172 19.780602 BFGS: 158 14:28:09 -983.474531 19.764694 BFGS: 159 14:28:09 -985.326392 19.724126 BFGS: 160 14:28:09 -987.145259 19.700638 BFGS: 161 14:28:09 -988.935985 19.642952 BFGS: 162 14:28:09 -990.702551 19.623006 BFGS: 163 14:28:09 -992.453330 19.551659 BFGS: 164 14:28:09 -994.187618 19.530000 BFGS: 165 14:28:09 -995.914257 19.452618 BFGS: 166 14:28:09 -997.631910 19.420118 BFGS: 167 14:28:09 -999.348487 19.344426 BFGS: 168 14:28:09 -1001.061892 19.293373 BFGS: 169 14:28:09 -1002.778822 19.213569 BFGS: 170 14:28:09 -1004.496481 19.144117 BFGS: 171 14:28:09 -1006.220184 19.052912 BFGS: 172 14:28:09 -1007.945512 18.963641 BFGS: 173 14:28:09 -1009.676538 18.853878 BFGS: 174 14:28:09 -1011.406777 18.744687 BFGS: 175 14:28:10 -1013.140047 18.613259 BFGS: 176 14:28:10 -1014.867150 18.486408 BFGS: 177 14:28:10 -1016.595106 18.329534 BFGS: 178 14:28:10 -1018.310341 18.189070 BFGS: 179 14:28:10 -1020.021067 18.008026 BFGS: 180 14:28:10 -1021.714532 17.852550 BFGS: 181 14:28:10 -1023.394323 17.657319 BFGS: 182 14:28:10 -1025.054227 17.481544 BFGS: 183 14:28:10 -1026.690574 17.283605 BFGS: 184 14:28:10 -1028.306595 17.088657 BFGS: 185 14:28:10 -1029.892753 16.889887 BFGS: 186 14:28:10 -1031.459039 16.675728 BFGS: 187 14:28:10 -1032.991792 16.478618 BFGS: 188 14:28:10 -1034.504202 16.254070 BFGS: 189 14:28:10 -1035.984935 16.060180 BFGS: 190 14:28:10 -1037.444510 15.825820 BFGS: 191 14:28:10 -1038.874247 15.626433 BFGS: 192 14:28:10 -1040.282771 15.387518 BFGS: 193 14:28:10 -1041.665548 15.187564 BFGS: 194 14:28:10 -1043.028834 14.942359 BFGS: 195 14:28:11 -1044.370840 14.743865 BFGS: 196 14:28:11 -1045.695061 14.495141 BFGS: 197 14:28:11 -1047.002367 14.290307 BFGS: 198 14:28:11 -1048.294850 14.048648 BFGS: 199 14:28:11 -1049.574474 13.838936 BFGS: 200 14:28:11 -1050.840541 13.593840 BFGS: 201 14:28:11 -1052.096410 13.773568 BFGS: 202 14:28:11 -1053.341870 14.063482 BFGS: 203 14:28:11 -1054.579519 14.421116 BFGS: 204 14:28:11 -1055.809144 14.712743 BFGS: 205 14:28:11 -1057.032948 15.082832 BFGS: 206 14:28:11 -1058.251016 15.383092 BFGS: 207 14:28:11 -1059.466103 15.767190 BFGS: 208 14:28:11 -1060.675926 16.085282 BFGS: 209 14:28:11 -1061.882550 16.484161 BFGS: 210 14:28:11 -1063.084594 16.827093 BFGS: 211 14:28:12 -1064.284171 17.251628 BFGS: 212 14:28:12 -1065.477865 17.627442 BFGS: 213 14:28:12 -1066.643191 18.081235 BFGS: 214 14:28:12 -1067.746878 18.465180 BFGS: 215 14:28:12 -1068.783716 18.915998 BFGS: 216 14:28:12 -1069.745941 19.272806 BFGS: 217 14:28:12 -1070.643516 19.679283 BFGS: 218 14:28:12 -1071.484281 19.974770 BFGS: 219 14:28:12 -1072.288888 20.317900 BFGS: 220 14:28:12 -1073.062758 20.566625 BFGS: 221 14:28:12 -1073.817967 20.856273 BFGS: 222 14:28:12 -1074.556479 21.080619 BFGS: 223 14:28:12 -1075.284245 21.335539 BFGS: 224 14:28:12 -1076.001298 21.549809 BFGS: 225 14:28:13 -1076.710578 21.783097 BFGS: 226 14:28:13 -1077.412471 21.996624 BFGS: 227 14:28:13 -1078.111029 22.213944 BFGS: 228 14:28:13 -1078.814533 22.402431 BFGS: 229 14:28:13 -1079.536739 22.609868 BFGS: 230 14:28:13 -1080.288899 22.764748 BFGS: 231 14:28:13 -1081.103761 22.962402 BFGS: 232 14:28:13 -1081.993132 23.065686 BFGS: 233 14:28:13 -1083.017695 23.302019 BFGS: 234 14:28:13 -1084.170077 23.316869 BFGS: 235 14:28:13 -1085.174225 24.085298 BFGS: 236 14:28:13 -1086.666741 24.828489 BFGS: 237 14:28:13 -1088.436352 25.306166 BFGS: 238 14:28:13 -1090.160872 26.023245 BFGS: 239 14:28:13 -1091.817036 26.404793 BFGS: 240 14:28:14 -1093.471340 26.753945 BFGS: 241 14:28:14 -1095.104544 27.117163 BFGS: 242 14:28:14 -1096.641172 27.528344 BFGS: 243 14:28:14 -1098.068812 27.796948 BFGS: 244 14:28:14 -1099.406038 28.069569 BFGS: 245 14:28:14 -1100.680072 28.243243 BFGS: 246 14:28:14 -1101.978375 28.542231 BFGS: 247 14:28:14 -1103.180580 28.602765 BFGS: 248 14:28:14 -1104.521935 29.023599 BFGS: 249 14:28:14 -1105.811465 29.208166 BFGS: 250 14:28:14 -1107.375096 29.884799 BFGS: 251 14:28:14 -1109.155056 30.759100 BFGS: 252 14:28:14 -1110.694671 31.851042 BFGS: 253 14:28:14 -1112.166083 32.972151 BFGS: 254 14:28:14 -1113.638114 34.121341 BFGS: 255 14:28:14 -1115.135074 35.252562 BFGS: 256 14:28:14 -1116.638027 36.372145 BFGS: 257 14:28:15 -1118.154138 37.466192 BFGS: 258 14:28:15 -1119.673015 38.513224 BFGS: 259 14:28:15 -1121.205403 39.515175 BFGS: 260 14:28:15 -1122.731712 40.445452 BFGS: 261 14:28:15 -1124.258568 41.328708 BFGS: 262 14:28:15 -1125.757844 42.143182 BFGS: 263 14:28:15 -1127.271006 42.881945 BFGS: 264 14:28:15 -1128.710015 43.611807 BFGS: 265 14:28:15 -1130.224892 44.177775 BFGS: 266 14:28:15 -1131.564339 44.910954 BFGS: 267 14:28:15 -1133.088812 45.285827 BFGS: 268 14:28:15 -1134.396233 45.978078 BFGS: 269 14:28:15 -1135.808460 46.380454 BFGS: 270 14:28:15 -1137.125381 46.959934 BFGS: 271 14:28:16 -1138.472169 47.357827 BFGS: 272 14:28:16 -1139.774483 47.879700 BFGS: 273 14:28:16 -1141.086570 48.255578 BFGS: 274 14:28:16 -1142.372098 48.740523 BFGS: 275 14:28:16 -1143.662115 49.107039 BFGS: 276 14:28:16 -1144.936528 49.550560 BFGS: 277 14:28:16 -1146.212794 49.923683 BFGS: 278 14:28:16 -1147.480927 50.328525 BFGS: 279 14:28:16 -1148.749293 50.705793 BFGS: 280 14:28:16 -1150.013689 51.090816 BFGS: 281 14:28:16 -1151.277454 51.461957 BFGS: 282 14:28:16 -1152.538796 51.833840 BFGS: 283 14:28:16 -1153.798934 52.196152 BFGS: 284 14:28:16 -1155.056492 52.556718 BFGS: 285 14:28:16 -1156.311988 52.912155 BFGS: 286 14:28:16 -1157.568086 53.253248 BFGS: 287 14:28:16 -1158.813052 53.606537 BFGS: 288 14:28:16 -1160.061996 53.936147 BFGS: 289 14:28:17 -1161.295531 54.284964 BFGS: 290 14:28:17 -1162.535908 54.601205 BFGS: 291 14:28:17 -1163.752489 54.957104 BFGS: 292 14:28:17 -1164.984690 55.251284 BFGS: 293 14:28:17 -1166.179662 55.617192 BFGS: 294 14:28:17 -1167.400124 55.890165 BFGS: 295 14:28:17 -1168.569787 56.268875 BFGS: 296 14:28:17 -1169.774009 56.524973 BFGS: 297 14:28:17 -1170.919916 56.908347 BFGS: 298 14:28:17 -1172.100863 57.161278 BFGS: 299 14:28:18 -1173.226814 57.534484 BFGS: 300 14:28:18 -1174.378635 57.793514 BFGS: 301 14:28:18 -1175.486266 58.148682 BFGS: 302 14:28:18 -1176.609925 58.409851 BFGS: 303 14:28:18 -1177.699132 58.746677 BFGS: 304 14:28:18 -1178.798463 58.999459 BFGS: 305 14:28:18 -1179.870170 59.321206 BFGS: 306 14:28:18 -1180.949120 59.553369 BFGS: 307 14:28:18 -1182.004547 59.854826 BFGS: 308 14:28:18 -1183.067644 60.058559 BFGS: 309 14:28:18 -1184.107226 60.347029 BFGS: 310 14:28:18 -1185.160500 60.503907 BFGS: 311 14:28:18 -1186.189922 60.763621 BFGS: 312 14:28:18 -1187.233230 60.883695 BFGS: 313 14:28:18 -1188.252927 61.118498 BFGS: 314 14:28:19 -1189.291553 61.187743 BFGS: 315 14:28:19 -1190.304145 61.399239 BFGS: 316 14:28:19 -1191.339139 61.416577 BFGS: 317 14:28:19 -1192.344540 61.601573 BFGS: 318 14:28:19 -1193.379459 61.567557 BFGS: 319 14:28:19 -1194.379397 61.719523 BFGS: 320 14:28:19 -1195.415061 61.643628 BFGS: 321 14:28:19 -1196.411476 61.752832 BFGS: 322 14:28:19 -1197.448417 61.646498 BFGS: 323 14:28:19 -1198.442914 61.706622 BFGS: 324 14:28:19 -1199.478960 61.588248 BFGS: 325 14:28:19 -1200.473075 61.589745 BFGS: 326 14:28:19 -1201.507676 61.455367 BFGS: 327 14:28:19 -1202.502911 61.407820 BFGS: 328 14:28:19 -1203.535001 61.255212 BFGS: 329 14:28:19 -1204.532494 61.161074 BFGS: 330 14:28:20 -1205.561497 60.990739 BFGS: 331 14:28:20 -1206.561211 60.856889 BFGS: 332 14:28:20 -1207.586628 60.668715 BFGS: 333 14:28:20 -1208.587235 60.506390 BFGS: 334 14:28:20 -1209.611260 60.285714 BFGS: 335 14:28:20 -1210.610876 60.110427 BFGS: 336 14:28:20 -1211.632351 59.858275 BFGS: 337 14:28:20 -1212.629044 59.673668 BFGS: 338 14:28:20 -1213.622503 59.390660 BFGS: 339 14:28:20 -1214.614938 59.210409 BFGS: 340 14:28:20 -1215.563330 58.893470 BFGS: 341 14:28:20 -1216.523641 58.739082 BFGS: 342 14:28:20 -1217.431608 58.385489 BFGS: 343 14:28:20 -1218.356371 58.254213 BFGS: 344 14:28:20 -1219.225705 57.871571 BFGS: 345 14:28:21 -1220.116783 57.756815 BFGS: 346 14:28:21 -1220.955165 57.375034 BFGS: 347 14:28:21 -1221.812502 57.235637 BFGS: 348 14:28:21 -1222.627692 56.882573 BFGS: 349 14:28:21 -1223.453619 56.703854 BFGS: 350 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-1999.576474 14.641323 BFGS: 1694 14:34:40 -1999.576640 14.645567 BFGS: 1695 14:34:40 -1999.577073 14.652443 BFGS: 1696 14:34:40 -1999.578204 14.663648 BFGS: 1697 14:34:41 -1999.581163 14.681987 BFGS: 1698 14:34:41 -1999.588905 14.712234 BFGS: 1699 14:34:42 -1999.609179 14.762673 BFGS: 1700 14:34:42 -1999.662401 14.848289 BFGS: 1701 14:34:42 -1999.802354 14.997082 BFGS: 1702 14:34:43 -2000.167014 15.262071 BFGS: 1703 14:34:43 -2000.854667 15.580734 BFGS: 1704 14:34:44 -2001.842922 15.886648 BFGS: 1705 14:34:44 -2003.104024 16.142503 BFGS: 1706 14:34:45 -2004.607989 16.330778 BFGS: 1707 14:34:45 -2006.317417 16.428906 BFGS: 1708 14:34:45 -2008.239548 16.405554 BFGS: 1709 14:34:46 -2010.375248 16.237529 BFGS: 1710 14:34:46 -2012.536605 15.881361 BFGS: 1711 14:34:47 -2014.506918 15.426564 BFGS: 1712 14:34:47 -2016.363277 14.882137 BFGS: 1713 14:34:48 -2018.114190 14.274628 BFGS: 1714 14:34:48 -2019.769320 13.627670 BFGS: 1715 14:34:49 -2021.351670 12.954367 BFGS: 1716 14:34:49 -2022.874569 12.238601 BFGS: 1717 14:34:49 -2024.336013 11.508555 BFGS: 1718 14:34:50 -2025.751019 10.751094 BFGS: 1719 14:34:50 -2027.104266 9.992324 BFGS: 1720 14:34:51 -2028.407232 9.221976 BFGS: 1721 14:34:51 -2029.658456 8.444870 BFGS: 1722 14:34:51 -2030.862125 7.649649 BFGS: 1723 14:34:51 -2031.970022 6.907364 BFGS: 1724 14:34:52 -2033.074063 6.065038 BFGS: 1725 14:34:52 -2034.031367 5.503176 BFGS: 1726 14:34:52 -2035.057649 4.982462 BFGS: 1727 14:34:53 -2035.813476 4.809194 BFGS: 1728 14:34:53 -2036.697028 4.191366 BFGS: 1729 14:34:54 -2037.318242 3.948751 BFGS: 1730 14:34:54 -2037.936309 3.487048 BFGS: 1731 14:34:54 -2038.416503 3.129037 BFGS: 1732 14:34:55 -2038.817878 2.726021 BFGS: 1733 14:34:55 -2039.110175 2.335161 BFGS: 1734 14:34:55 -2039.296936 2.103653 BFGS: 1735 14:34:56 -2039.374393 1.820526 BFGS: 1736 14:34:56 -2039.386872 1.859712 BFGS: 1737 14:34:56 -2039.399747 1.788662 BFGS: 1738 14:34:57 -2039.413036 1.759804 BFGS: 1739 14:34:57 -2039.414805 1.745736 BFGS: 1740 14:34:57 -2039.422168 1.687832 BFGS: 1741 14:34:58 -2039.429699 1.621710 BFGS: 1742 14:34:58 -2039.444750 1.521942 BFGS: 1743 14:34:58 -2039.460613 1.448364 BFGS: 1744 14:34:59 -2039.476759 1.423230 BFGS: 1745 14:34:59 -2039.494677 1.484895 BFGS: 1746 14:34:59 -2039.516547 1.592330 BFGS: 1747 14:35:00 -2039.538829 1.691939 BFGS: 1748 14:35:00 -2039.550572 1.722488 BFGS: 1749 14:35:00 -2039.553776 1.692844 BFGS: 1750 14:35:01 -2039.554425 1.678922 BFGS: 1751 14:35:01 -2039.554719 1.671261 BFGS: 1752 14:35:02 -2039.554852 1.671058 BFGS: 1753 14:35:02 -2039.554927 1.673322 BFGS: 1754 14:35:03 -2039.554964 1.677893 BFGS: 1755 14:35:03 -2039.554993 1.685931 BFGS: 1756 14:35:04 -2039.555005 1.684909 BFGS: 1757 14:35:04 -2039.555014 1.684311 BFGS: 1758 14:35:04 -2039.555017 1.684087 BFGS: 1759 14:35:05 -2039.555021 1.683443 BFGS: 1760 14:35:05 -2039.555023 1.683122 BFGS: 1761 14:35:05 -2039.555033 1.682016 BFGS: 1762 14:35:06 -2039.555054 1.680546 BFGS: 1763 14:35:06 -2039.555113 1.677952 BFGS: 1764 14:35:07 -2039.555258 1.674021 BFGS: 1765 14:35:07 -2039.555641 1.667748 BFGS: 1766 14:35:07 -2039.556632 1.658075 BFGS: 1767 14:35:08 -2039.559241 1.643630 BFGS: 1768 14:35:08 -2039.566045 1.623988 BFGS: 1769 14:35:08 -2039.583054 1.615728 BFGS: 1770 14:35:09 -2039.627543 1.831340 BFGS: 1771 14:35:09 -2039.684421 1.997308 BFGS: 1772 14:35:10 -2039.752537 2.126014 BFGS: 1773 14:35:10 -2039.828346 2.235659 BFGS: 1774 14:35:11 -2039.910048 2.329422 BFGS: 1775 14:35:11 -2039.996720 2.412994 BFGS: 1776 14:35:11 -2040.086894 2.489795 BFGS: 1777 14:35:12 -2040.178250 2.559419 BFGS: 1778 14:35:12 -2040.269184 2.628545 BFGS: 1779 14:35:12 -2040.363529 2.693838 BFGS: 1780 14:35:13 -2040.457636 2.758067 BFGS: 1781 14:35:13 -2040.551683 2.819254 BFGS: 1782 14:35:13 -2040.643697 2.878557 BFGS: 1783 14:35:14 -2040.735644 2.937084 BFGS: 1784 14:35:14 -2040.826819 2.995374 BFGS: 1785 14:35:15 -2040.917208 3.051150 BFGS: 1786 14:35:15 -2041.004973 3.107786 BFGS: 1787 14:35:16 -2041.093000 3.159696 BFGS: 1788 14:35:16 -2041.179464 3.211741 BFGS: 1789 14:35:17 -2041.265392 3.260410 BFGS: 1790 14:35:17 -2041.349530 3.307548 BFGS: 1791 14:35:18 -2041.431843 3.352311 BFGS: 1792 14:35:18 -2041.511793 3.396749 BFGS: 1793 14:35:19 -2041.589580 3.438885 BFGS: 1794 14:35:19 -2041.664786 3.479359 BFGS: 1795 14:35:20 -2041.737266 3.518218 BFGS: 1796 14:35:20 -2041.806834 3.555541 BFGS: 1797 14:35:21 -2041.873011 3.591690 BFGS: 1798 14:35:21 -2041.935797 3.627054 BFGS: 1799 14:35:22 -2041.995467 3.660681 BFGS: 1800 14:35:22 -2042.051006 3.693837 BFGS: 1801 14:35:22 -2042.103637 3.723501 BFGS: 1802 14:35:23 -2042.151725 3.753728 BFGS: 1803 14:35:23 -2042.196139 3.779512 BFGS: 1804 14:35:24 -2042.235436 3.808916 BFGS: 1805 14:35:24 -2042.271239 3.830824 BFGS: 1806 14:35:24 -2042.301180 3.882924 BFGS: 1807 14:35:25 -2042.328055 3.934301 BFGS: 1808 14:35:25 -2042.348363 4.001495 BFGS: 1809 14:35:26 -2042.365187 4.053039 BFGS: 1810 14:35:27 -2042.376236 4.120450 BFGS: 1811 14:35:27 -2042.383575 4.170231 BFGS: 1812 14:35:27 -2042.387461 4.220133 BFGS: 1813 14:35:27 -2042.393851 4.253644 BFGS: 1814 14:35:28 -2042.411111 4.310478 BFGS: 1815 14:35:28 -2042.441585 4.341564 BFGS: 1816 14:35:29 -2042.488071 4.350994 BFGS: 1817 14:35:29 -2042.552085 4.335931 BFGS: 1818 14:35:30 -2042.638424 4.291292 BFGS: 1819 14:35:30 -2042.750720 4.218333 BFGS: 1820 14:35:30 -2042.893184 4.143125 BFGS: 1821 14:35:31 -2043.067047 4.024582 BFGS: 1822 14:35:31 -2043.287408 3.846179 BFGS: 1823 14:35:32 -2043.548454 3.588808 BFGS: 1824 14:35:32 -2043.891769 3.187555 BFGS: 1825 14:35:32 -2044.300837 2.530376 BFGS: 1826 14:35:33 -2044.748164 1.874220 BFGS: 1827 14:35:33 -2044.807677 1.832505 BFGS: 1828 14:35:33 -2044.854464 1.810644 BFGS: 1829 14:35:34 -2044.890654 1.808316 BFGS: 1830 14:35:34 -2044.913580 1.785872 BFGS: 1831 14:35:35 -2044.926224 1.794917 BFGS: 1832 14:35:35 -2044.928766 1.777517 BFGS: 1833 14:35:35 -2044.929681 1.780014 BFGS: 1834 14:35:36 -2044.935630 1.790382 BFGS: 1835 14:35:36 -2044.943287 1.782425 BFGS: 1836 14:35:36 -2044.967480 1.734625 BFGS: 1837 14:35:37 -2045.018255 1.591512 BFGS: 1838 14:35:37 -2045.102246 1.468608 BFGS: 1839 14:35:38 -2045.217691 1.541712 BFGS: 1840 14:35:38 -2045.379420 1.314762 BFGS: 1841 14:35:38 -2045.468132 0.622122 BFGS: 1842 14:35:39 -2045.485253 0.184179 BFGS: 1843 14:35:40 -2045.487645 0.047667 BFGS: 1844 14:35:40 -2045.487757 0.019701 BFGS: 1845 14:35:40 -2045.487769 0.004999 BFGS: 1846 14:35:41 -2045.487771 0.001002 BFGS: 1847 14:35:41 -2045.487771 0.000465 BFGS: 1848 14:35:42 -2045.487771 0.000143 BFGS: 1849 14:35:42 -2045.487771 0.000033 BFGS: 1850 14:35:42 -2045.487771 0.000012 BFGS: 1851 14:35:43 -2045.487771 0.000003 BFGS: 1852 14:35:43 -2045.487771 0.000001 BFGS: 1853 14:35:43 -2045.487771 0.000000 BFGS: 1854 14:35:44 -2045.487771 0.000000 BFGS: 1855 14:35:44 -2045.487771 0.000000 BFGS: 1856 14:35:44 -2045.487771 0.000000 BFGS: 1857 14:35:45 -2045.487771 0.000000 BFGS: 1858 14:35:45 -2045.487771 0.000000 Minimization converged after 1858 steps. Maximum force component: 9.09845628582109e-09 eV/Angstrom Maximum stress component: 2.0574964865514304e-10 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 = [[2.55700484e-30 2.09449601e-01 5.41488352e-30] [5.00000000e-01 7.09449601e-01 5.08051404e-16] [6.31090556e-30 7.90550399e-01 0.00000000e+00] [5.00000000e-01 2.90550399e-01 1.27012851e-16] [5.44043583e-31 3.24240975e-01 0.00000000e+00] [5.00000000e-01 8.24240975e-01 4.44544978e-16] [5.65805326e-30 6.75759025e-01 0.00000000e+00] [5.00000000e-01 1.75759025e-01 1.00000000e+00] [1.00000000e+00 5.48088584e-02 5.00000000e-01] [5.00000000e-01 5.54808858e-01 5.00000000e-01] [1.00000000e+00 9.45191142e-01 5.00000000e-01] [5.00000000e-01 4.45191142e-01 5.00000000e-01] [3.47252634e-02 3.10123789e-30 1.71614027e-01] [9.65274737e-01 0.00000000e+00 8.28385973e-01] [5.34725263e-01 5.00000000e-01 1.71614027e-01] [4.65274737e-01 5.00000000e-01 8.28385973e-01] [4.59800773e-02 2.57102729e-01 6.72466842e-01] [9.54019923e-01 2.57102729e-01 3.27533158e-01] [5.45980077e-01 7.57102729e-01 6.72466842e-01] [4.54019923e-01 7.57102729e-01 3.27533158e-01] [9.54019923e-01 7.42897271e-01 3.27533158e-01] [4.59800773e-02 7.42897271e-01 6.72466842e-01] [4.54019923e-01 2.42897271e-01 3.27533158e-01] [5.45980077e-01 2.42897271e-01 6.72466842e-01] [1.57957267e-01 5.79406778e-02 3.77160994e-01] [8.42042733e-01 5.79406778e-02 6.22839006e-01] [6.57957267e-01 5.57940678e-01 3.77160994e-01] [3.42042733e-01 5.57940678e-01 6.22839006e-01] [8.42042733e-01 9.42059322e-01 6.22839006e-01] [1.57957267e-01 9.42059322e-01 3.77160994e-01] [3.42042733e-01 4.42059322e-01 6.22839006e-01] [6.57957267e-01 4.42059322e-01 3.77160994e-01] [5.83222964e-01 3.45339684e-01 5.30365964e-01] [4.16777036e-01 3.45339684e-01 4.69634036e-01] [8.32229641e-02 8.45339684e-01 5.30365964e-01] [9.16777036e-01 8.45339684e-01 4.69634036e-01] [4.16777036e-01 6.54660316e-01 4.69634036e-01] [5.83222964e-01 6.54660316e-01 5.30365964e-01] [9.16777036e-01 1.54660316e-01 4.69634036e-01] [8.32229641e-02 1.54660316e-01 5.30365964e-01] [2.65535238e-02 1.16039108e-01 1.93662959e-01] [9.73446476e-01 1.16039108e-01 8.06337041e-01] [5.26553524e-01 6.16039108e-01 1.93662959e-01] [4.73446476e-01 6.16039108e-01 8.06337041e-01] [9.73446476e-01 8.83960892e-01 8.06337041e-01] [2.65535238e-02 8.83960892e-01 1.93662959e-01] [4.73446476e-01 3.83960892e-01 8.06337041e-01] [5.26553524e-01 3.83960892e-01 1.93662959e-01] [1.79783832e-01 2.53332353e-01 2.46263624e-01] [8.20216168e-01 2.53332353e-01 7.53736376e-01] [6.79783832e-01 7.53332353e-01 2.46263624e-01] [3.20216168e-01 7.53332353e-01 7.53736376e-01] [8.20216168e-01 7.46667647e-01 7.53736376e-01] [1.79783832e-01 7.46667647e-01 2.46263624e-01] [3.20216168e-01 2.46667647e-01 7.53736376e-01] [6.79783832e-01 2.46667647e-01 2.46263624e-01] [8.74820392e-01 4.00150034e-01 3.62378799e-01] [1.25179608e-01 4.00150034e-01 6.37621201e-01] [3.74820392e-01 9.00150034e-01 3.62378799e-01] [6.25179608e-01 9.00150034e-01 6.37621201e-01] [1.25179608e-01 5.99849966e-01 6.37621201e-01] [8.74820392e-01 5.99849966e-01 3.62378799e-01] [6.25179608e-01 9.98499660e-02 6.37621201e-01] [3.74820392e-01 9.98499660e-02 3.62378799e-01] [8.05861088e-01 8.84917943e-02 1.14328177e-01] [1.94138912e-01 8.84917943e-02 8.85671823e-01] [3.05861088e-01 5.88491794e-01 1.14328177e-01] [6.94138912e-01 5.88491794e-01 8.85671823e-01] [1.94138912e-01 9.11508206e-01 8.85671823e-01] [8.05861088e-01 9.11508206e-01 1.14328177e-01] [6.94138912e-01 4.11508206e-01 8.85671823e-01] [3.05861088e-01 4.11508206e-01 1.14328177e-01]] cellpar = Cell([[7.249978955763216, -2.1829343122091136e-15, -1.789753776249369], [-1.4480989929514288e-14, 11.192266134075453, -6.959897009104909e-14], [0.7710182473460044, -1.5133536252797793e-14, 3.306075520023967]]) forces = [[-9.58955279e-25 7.41178923e-10 -4.60892649e-24] [-9.58966164e-25 7.41178923e-10 -4.60901207e-24] [ 9.58985627e-25 -7.41178923e-10 4.60909552e-24] [ 9.58985627e-25 -7.41178923e-10 4.60909552e-24] [ 5.15925172e-24 -3.98755324e-09 2.47965511e-23] [ 5.15925294e-24 -3.98755324e-09 2.47965563e-23] [-5.15927460e-24 3.98755324e-09 -2.47965454e-23] [-5.15925172e-24 3.98755324e-09 -2.47965511e-23] [ 2.49117911e-24 -1.92540164e-09 1.19731700e-23] [ 2.49115965e-24 -1.92540164e-09 1.19730866e-23] [-2.49115965e-24 1.92540164e-09 -1.19730866e-23] [-2.49115965e-24 1.92540164e-09 -1.19730866e-23] [ 1.37657611e-10 -1.34645918e-23 3.11557911e-09] [-1.37657611e-10 1.34645918e-23 -3.11557911e-09] [ 1.37657611e-10 -1.34645918e-23 3.11557911e-09] [-1.37657611e-10 1.34645918e-23 -3.11557911e-09] [-1.93239471e-09 -2.39953331e-09 -1.72081040e-09] [ 1.93239471e-09 -2.39953331e-09 1.72081040e-09] [-1.93239471e-09 -2.39953331e-09 -1.72081040e-09] [ 1.93239471e-09 -2.39953331e-09 1.72081040e-09] [ 1.93239471e-09 2.39953331e-09 1.72081040e-09] [-1.93239471e-09 2.39953331e-09 -1.72081040e-09] [ 1.93239471e-09 2.39953331e-09 1.72081040e-09] [-1.93239471e-09 2.39953331e-09 -1.72081040e-09] [-3.73987596e-09 -1.77368505e-09 2.19897212e-09] [ 3.73987596e-09 -1.77368505e-09 -2.19897212e-09] [-3.73987596e-09 -1.77368505e-09 2.19897212e-09] [ 3.73987596e-09 -1.77368505e-09 -2.19897212e-09] [ 3.73987596e-09 1.77368505e-09 -2.19897212e-09] [-3.73987596e-09 1.77368505e-09 2.19897212e-09] [ 3.73987596e-09 1.77368505e-09 -2.19897212e-09] [-3.73987596e-09 1.77368505e-09 2.19897212e-09] [-2.92630444e-09 -3.92426427e-09 9.09845629e-09] [ 2.92630444e-09 -3.92426427e-09 -9.09845629e-09] [-2.92630444e-09 -3.92426427e-09 9.09845629e-09] [ 2.92630444e-09 -3.92426427e-09 -9.09845629e-09] [ 2.92630444e-09 3.92426427e-09 -9.09845629e-09] [-2.92630444e-09 3.92426427e-09 9.09845629e-09] [ 2.92630444e-09 3.92426427e-09 -9.09845629e-09] [-2.92630444e-09 3.92426427e-09 9.09845629e-09] [-2.91481958e-10 -2.14280114e-09 -5.69809076e-09] [ 2.91481958e-10 -2.14280114e-09 5.69809076e-09] [-2.91481958e-10 -2.14280114e-09 -5.69809076e-09] [ 2.91481958e-10 -2.14280114e-09 5.69809076e-09] [ 2.91481958e-10 2.14280114e-09 5.69809076e-09] [-2.91481958e-10 2.14280114e-09 -5.69809076e-09] [ 2.91481958e-10 2.14280114e-09 5.69809076e-09] [-2.91481958e-10 2.14280114e-09 -5.69809076e-09] [-2.64283109e-09 2.92566273e-09 -2.67886058e-09] [ 2.64283109e-09 2.92566273e-09 2.67886058e-09] [-2.64283109e-09 2.92566273e-09 -2.67886058e-09] [ 2.64283109e-09 2.92566273e-09 2.67886058e-09] [ 2.64283109e-09 -2.92566273e-09 2.67886058e-09] [-2.64283109e-09 -2.92566273e-09 -2.67886058e-09] [ 2.64283109e-09 -2.92566273e-09 2.67886058e-09] [-2.64283109e-09 -2.92566273e-09 -2.67886058e-09] [ 6.67967173e-10 -9.65434371e-11 -2.23527163e-09] [-6.67967173e-10 -9.65434371e-11 2.23527163e-09] [ 6.67967173e-10 -9.65434371e-11 -2.23527163e-09] [-6.67967173e-10 -9.65434371e-11 2.23527163e-09] [-6.67967173e-10 9.65434371e-11 2.23527163e-09] [ 6.67967173e-10 9.65434371e-11 -2.23527163e-09] [-6.67967173e-10 9.65434371e-11 2.23527163e-09] [ 6.67967173e-10 9.65434371e-11 -2.23527163e-09] [-1.28234373e-09 1.94578514e-09 -2.27755941e-09] [ 1.28234373e-09 1.94578514e-09 2.27755941e-09] [-1.28234373e-09 1.94578514e-09 -2.27755941e-09] [ 1.28234373e-09 1.94578514e-09 2.27755941e-09] [ 1.28234373e-09 -1.94578514e-09 2.27755941e-09] [-1.28234373e-09 -1.94578514e-09 -2.27755941e-09] [ 1.28234373e-09 -1.94578514e-09 2.27755941e-09] [-1.28234373e-09 -1.94578514e-09 -2.27755941e-09]] stress = [-4.33380986e-11 -2.05749649e-10 -1.50277267e-10 -2.00932580e-24 -1.25608694e-10 -6.82935134e-25] energy per atom = -28.40955237080532 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0