element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_fg2h_i Parameter names: ['a', 'c/a', 'x1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['9.2251', '2.2473469', '0.72120572', '0.22977369', '0.06119285', '0.19127292', '0.46332022', '0.58175812', '0.32669546', '0.41908357', '0.31660827'] Parameter values for parameter set 1: ['10.1231', '2.0576997', '0.27983916', '0.29908693', '0.60446046', '0.54793965', '0.96665853', '0.70889137', '0.64920558', '0.58997047', '0.80334186'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.27879428 0.25 0.125 ] [0.22977369 0.22977369 0. ] [0. 0.81119285 0.31627292] [0. 0.21332022 0.70675812] [0.32669546 0.16908357 0.44160827]] spacegroup = 141 cell = [[9.2251, 0, 0], [0, 9.2251, 0], [0, 0, 20.732]] ========================================= Step Time Energy fmax BFGS: 0 18:26:08 -382.927154 23.0359 BFGS: 1 18:26:08 -423.638353 20.3657 BFGS: 2 18:26:08 -464.585776 18.3366 BFGS: 3 18:26:08 -499.133195 17.5545 BFGS: 4 18:26:08 -526.871978 15.7168 BFGS: 5 18:26:08 -551.704408 14.4343 BFGS: 6 18:26:08 -571.855103 12.5310 BFGS: 7 18:26:08 -589.058596 10.5638 BFGS: 8 18:26:08 -603.725811 8.6722 BFGS: 9 18:26:08 -615.531577 6.1630 BFGS: 10 18:26:08 -625.473441 4.5483 BFGS: 11 18:26:08 -632.077725 3.2903 BFGS: 12 18:26:08 -635.593538 2.7707 BFGS: 13 18:26:08 -637.667342 3.1251 BFGS: 14 18:26:08 -639.112703 3.5464 BFGS: 15 18:26:08 -640.335063 3.8669 BFGS: 16 18:26:09 -641.496689 4.1265 BFGS: 17 18:26:09 -642.657436 4.3486 BFGS: 18 18:26:09 -643.837343 4.5472 BFGS: 19 18:26:09 -645.041336 4.7302 BFGS: 20 18:26:09 -646.268449 4.9026 BFGS: 21 18:26:09 -647.515481 5.0676 BFGS: 22 18:26:09 -648.778608 5.2272 BFGS: 23 18:26:09 -650.054119 5.3824 BFGS: 24 18:26:09 -651.338613 5.5339 BFGS: 25 18:26:09 -652.630688 5.6802 BFGS: 26 18:26:09 -653.929202 5.8261 BFGS: 27 18:26:09 -655.225288 5.9684 BFGS: 28 18:26:09 -656.515423 6.1072 BFGS: 29 18:26:09 -657.795860 6.2421 BFGS: 30 18:26:09 -659.064204 6.3730 BFGS: 31 18:26:09 -660.315835 6.5000 BFGS: 32 18:26:09 -661.546131 6.6222 BFGS: 33 18:26:09 -662.752314 6.7398 BFGS: 34 18:26:09 -663.935470 6.8518 BFGS: 35 18:26:09 -665.091181 6.9562 BFGS: 36 18:26:09 -666.218003 7.0561 BFGS: 37 18:26:10 -667.316664 7.1488 BFGS: 38 18:26:10 -668.394018 7.2340 BFGS: 39 18:26:10 -669.448339 7.3165 BFGS: 40 18:26:10 -670.479269 7.3844 BFGS: 41 18:26:10 -671.493869 7.4451 BFGS: 42 18:26:10 -672.495337 7.4930 BFGS: 43 18:26:10 -673.489278 7.5300 BFGS: 44 18:26:10 -674.481653 7.5569 BFGS: 45 18:26:10 -675.479245 7.5739 BFGS: 46 18:26:10 -676.488221 7.5891 BFGS: 47 18:26:10 -677.512584 7.5883 BFGS: 48 18:26:10 -678.559455 7.5803 BFGS: 49 18:26:10 -679.633637 7.5662 BFGS: 50 18:26:10 -680.738970 7.5471 BFGS: 51 18:26:10 -681.878381 7.5239 BFGS: 52 18:26:10 -683.054005 7.4973 BFGS: 53 18:26:10 -684.267334 7.4679 BFGS: 54 18:26:10 -685.519324 7.4362 BFGS: 55 18:26:10 -686.810379 7.4275 BFGS: 56 18:26:10 -688.140392 7.5022 BFGS: 57 18:26:10 -689.506621 7.5774 BFGS: 58 18:26:10 -690.900829 7.6527 BFGS: 59 18:26:11 -693.587816 7.7681 BFGS: 60 18:26:11 -696.506805 7.8183 BFGS: 61 18:26:11 -700.049935 7.8397 BFGS: 62 18:26:11 -704.248342 7.8291 BFGS: 63 18:26:11 -708.897858 7.7933 BFGS: 64 18:26:11 -714.049736 7.7379 BFGS: 65 18:26:11 -719.753510 7.7656 BFGS: 66 18:26:11 -726.046836 7.9553 BFGS: 67 18:26:11 -732.955799 8.1519 BFGS: 68 18:26:11 -740.492754 8.5588 BFGS: 69 18:26:11 -748.652533 9.0849 BFGS: 70 18:26:11 -757.403930 9.5279 BFGS: 71 18:26:11 -766.697142 9.8296 BFGS: 72 18:26:11 -776.469006 9.9099 BFGS: 73 18:26:11 -786.734851 9.6620 BFGS: 74 18:26:11 -796.310176 8.9623 BFGS: 75 18:26:11 -803.308383 8.6439 BFGS: 76 18:26:11 -808.115091 8.4329 BFGS: 77 18:26:11 -811.671943 8.2369 BFGS: 78 18:26:11 -814.534517 8.0595 BFGS: 79 18:26:11 -816.985899 7.8972 BFGS: 80 18:26:12 -819.177276 7.7513 BFGS: 81 18:26:12 -821.193580 7.6221 BFGS: 82 18:26:12 -823.072416 7.5098 BFGS: 83 18:26:12 -824.864360 7.4529 BFGS: 84 18:26:12 -826.581810 7.3928 BFGS: 85 18:26:12 -828.238249 7.3299 BFGS: 86 18:26:12 -829.839493 7.2634 BFGS: 87 18:26:12 -831.400451 7.1946 BFGS: 88 18:26:12 -832.919368 7.1234 BFGS: 89 18:26:12 -834.400612 7.0501 BFGS: 90 18:26:12 -835.847007 6.9751 BFGS: 91 18:26:12 -837.261175 6.8989 BFGS: 92 18:26:12 -838.645517 6.8219 BFGS: 93 18:26:12 -840.002334 6.7445 BFGS: 94 18:26:12 -841.334468 6.6703 BFGS: 95 18:26:12 -842.639271 6.5932 BFGS: 96 18:26:12 -843.925947 6.5170 BFGS: 97 18:26:12 -845.193833 6.4464 BFGS: 98 18:26:12 -846.440822 6.3723 BFGS: 99 18:26:12 -847.676555 6.3041 BFGS: 100 18:26:12 -848.899572 6.2503 BFGS: 101 18:26:13 -850.110809 6.2149 BFGS: 102 18:26:13 -851.313558 6.1823 BFGS: 103 18:26:13 -852.508272 6.1526 BFGS: 104 18:26:13 -853.696607 6.1257 BFGS: 105 18:26:13 -854.879632 6.1014 BFGS: 106 18:26:13 -856.058529 6.0798 BFGS: 107 18:26:13 -857.234281 6.0606 BFGS: 108 18:26:13 -858.408023 6.0441 BFGS: 109 18:26:13 -859.577486 6.0301 BFGS: 110 18:26:13 -860.750387 6.0180 BFGS: 111 18:26:13 -861.915825 6.0080 BFGS: 112 18:26:13 -863.075631 6.0000 BFGS: 113 18:26:13 -864.229620 5.9939 BFGS: 114 18:26:13 -865.378994 5.9894 BFGS: 115 18:26:13 -866.524115 5.9866 BFGS: 116 18:26:13 -867.665823 5.9853 BFGS: 117 18:26:13 -868.804820 5.9879 BFGS: 118 18:26:13 -869.942288 5.9888 BFGS: 119 18:26:13 -871.077694 5.9910 BFGS: 120 18:26:13 -872.213113 5.9944 BFGS: 121 18:26:14 -873.348585 5.9990 BFGS: 122 18:26:14 -874.488429 6.0040 BFGS: 123 18:26:14 -875.631049 6.0097 BFGS: 124 18:26:14 -876.780245 6.0157 BFGS: 125 18:26:14 -877.935990 6.0223 BFGS: 126 18:26:14 -879.102169 6.0294 BFGS: 127 18:26:14 -880.281252 6.0415 BFGS: 128 18:26:14 -881.486912 6.0526 BFGS: 129 18:26:14 -882.710898 6.0626 BFGS: 130 18:26:14 -883.961870 6.0763 BFGS: 131 18:26:14 -885.250465 6.0885 BFGS: 132 18:26:14 -886.584324 6.1025 BFGS: 133 18:26:14 -887.986317 6.1191 BFGS: 134 18:26:14 -889.480842 6.1368 BFGS: 135 18:26:14 -891.110519 6.1575 BFGS: 136 18:26:14 -892.943178 6.1816 BFGS: 137 18:26:14 -895.078665 6.2101 BFGS: 138 18:26:14 -897.636690 6.2430 BFGS: 139 18:26:14 -900.716608 6.2802 BFGS: 140 18:26:14 -904.438422 6.3245 BFGS: 141 18:26:14 -909.113652 6.7846 BFGS: 142 18:26:15 -915.344982 8.9108 BFGS: 143 18:26:15 -924.182360 10.9775 BFGS: 144 18:26:15 -934.484736 10.5965 BFGS: 145 18:26:15 -942.853983 6.0384 BFGS: 146 18:26:15 -945.387124 5.9747 BFGS: 147 18:26:15 -947.618240 6.0348 BFGS: 148 18:26:15 -949.835753 6.1269 BFGS: 149 18:26:15 -952.022052 6.7099 BFGS: 150 18:26:15 -955.049913 6.4155 BFGS: 151 18:26:15 -958.550842 7.0180 BFGS: 152 18:26:15 -962.799792 6.9575 BFGS: 153 18:26:15 -966.802839 7.2214 BFGS: 154 18:26:15 -970.091017 7.3526 BFGS: 155 18:26:15 -972.712989 7.3968 BFGS: 156 18:26:15 -974.839535 7.3953 BFGS: 157 18:26:15 -976.666369 7.3778 BFGS: 158 18:26:15 -978.305059 7.3562 BFGS: 159 18:26:15 -979.830428 7.3361 BFGS: 160 18:26:15 -981.281071 7.3186 BFGS: 161 18:26:15 -982.687394 7.3048 BFGS: 162 18:26:16 -984.063057 7.2938 BFGS: 163 18:26:16 -985.425627 7.2865 BFGS: 164 18:26:16 -986.778570 7.2811 BFGS: 165 18:26:16 -988.136261 7.2792 BFGS: 166 18:26:16 -989.494706 7.2777 BFGS: 167 18:26:16 -990.883600 7.2830 BFGS: 168 18:26:16 -992.287964 7.2866 BFGS: 169 18:26:16 -993.937199 7.3450 BFGS: 170 18:26:16 -995.489858 7.3711 BFGS: 171 18:26:16 -997.213653 7.4011 BFGS: 172 18:26:16 -999.197014 7.4464 BFGS: 173 18:26:16 -1001.584348 7.5065 BFGS: 174 18:26:16 -1004.569330 7.5817 BFGS: 175 18:26:16 -1008.350522 7.6646 BFGS: 176 18:26:16 -1013.142873 8.5527 BFGS: 177 18:26:16 -1019.250396 9.4818 BFGS: 178 18:26:16 -1026.820780 8.3761 BFGS: 179 18:26:16 -1030.531682 7.4718 BFGS: 180 18:26:16 -1032.043102 7.3341 BFGS: 181 18:26:16 -1033.280918 7.2301 BFGS: 182 18:26:17 -1034.440888 7.1319 BFGS: 183 18:26:17 -1035.556254 7.0382 BFGS: 184 18:26:17 -1036.640497 6.9495 BFGS: 185 18:26:17 -1037.701039 6.8661 BFGS: 186 18:26:17 -1038.742820 6.7874 BFGS: 187 18:26:17 -1039.769121 6.7131 BFGS: 188 18:26:17 -1040.782435 6.6458 BFGS: 189 18:26:17 -1041.784132 6.5788 BFGS: 190 18:26:17 -1042.775634 6.5149 BFGS: 191 18:26:17 -1043.758013 6.4535 BFGS: 192 18:26:17 -1044.732036 6.3944 BFGS: 193 18:26:17 -1045.698282 6.3374 BFGS: 194 18:26:17 -1046.657269 6.2820 BFGS: 195 18:26:17 -1047.609402 6.2282 BFGS: 196 18:26:17 -1048.555047 6.1757 BFGS: 197 18:26:17 -1049.494506 6.1243 BFGS: 198 18:26:17 -1050.428054 6.0740 BFGS: 199 18:26:17 -1051.355931 6.0246 BFGS: 200 18:26:17 -1052.278388 5.9794 BFGS: 201 18:26:17 -1053.196193 5.9308 BFGS: 202 18:26:18 -1054.109455 5.8870 BFGS: 203 18:26:18 -1055.017471 5.8398 BFGS: 204 18:26:18 -1055.921084 5.7931 BFGS: 205 18:26:18 -1056.820147 5.7473 BFGS: 206 18:26:18 -1057.714516 5.7016 BFGS: 207 18:26:18 -1058.604658 5.6560 BFGS: 208 18:26:18 -1059.490369 5.6107 BFGS: 209 18:26:18 -1060.372084 5.5679 BFGS: 210 18:26:18 -1061.249656 5.5399 BFGS: 211 18:26:18 -1062.122802 5.5187 BFGS: 212 18:26:18 -1062.992050 5.4972 BFGS: 213 18:26:18 -1063.853681 5.4763 BFGS: 214 18:26:18 -1064.707050 5.4546 BFGS: 215 18:26:18 -1065.552122 5.4355 BFGS: 216 18:26:18 -1066.389635 5.4138 BFGS: 217 18:26:18 -1067.219301 5.3919 BFGS: 218 18:26:18 -1068.042377 5.3753 BFGS: 219 18:26:18 -1068.856837 5.3530 BFGS: 220 18:26:18 -1069.663950 5.3305 BFGS: 221 18:26:19 -1070.463875 5.3079 BFGS: 222 18:26:19 -1071.257105 5.2905 BFGS: 223 18:26:19 -1072.043282 5.2671 BFGS: 224 18:26:19 -1072.822551 5.2441 BFGS: 225 18:26:19 -1073.595369 5.2209 BFGS: 226 18:26:19 -1074.361715 5.1977 BFGS: 227 18:26:19 -1075.121900 5.1766 BFGS: 228 18:26:19 -1075.876045 5.1530 BFGS: 229 18:26:19 -1076.624249 5.1293 BFGS: 230 18:26:19 -1077.366586 5.1055 BFGS: 231 18:26:19 -1078.103187 5.0816 BFGS: 232 18:26:19 -1078.834272 5.0601 BFGS: 233 18:26:19 -1079.559416 5.0358 BFGS: 234 18:26:19 -1080.279269 5.0117 BFGS: 235 18:26:19 -1080.994120 4.9951 BFGS: 236 18:26:19 -1081.703243 4.9714 BFGS: 237 18:26:19 -1082.407297 4.9471 BFGS: 238 18:26:19 -1083.106689 4.9291 BFGS: 239 18:26:19 -1083.800668 4.9054 BFGS: 240 18:26:20 -1084.490182 4.8813 BFGS: 241 18:26:20 -1085.176252 4.8571 BFGS: 242 18:26:20 -1085.857747 4.8327 BFGS: 243 18:26:20 -1086.534797 4.8083 BFGS: 244 18:26:20 -1087.207563 4.7839 BFGS: 245 18:26:20 -1087.876324 4.7598 BFGS: 246 18:26:20 -1088.541121 4.7356 BFGS: 247 18:26:20 -1089.202023 4.7115 BFGS: 248 18:26:20 -1089.859114 4.6875 BFGS: 249 18:26:20 -1090.512585 4.6661 BFGS: 250 18:26:20 -1091.162935 4.6418 BFGS: 251 18:26:20 -1091.809919 4.6181 BFGS: 252 18:26:20 -1092.453690 4.5953 BFGS: 253 18:26:20 -1093.094783 4.5725 BFGS: 254 18:26:20 -1093.732914 4.5495 BFGS: 255 18:26:20 -1094.368099 4.5270 BFGS: 256 18:26:20 -1095.000591 4.5047 BFGS: 257 18:26:20 -1095.630457 4.4827 BFGS: 258 18:26:20 -1096.257888 4.4611 BFGS: 259 18:26:21 -1096.883078 4.4407 BFGS: 260 18:26:21 -1097.506764 4.4202 BFGS: 261 18:26:21 -1098.128473 4.4002 BFGS: 262 18:26:21 -1098.748385 4.3806 BFGS: 263 18:26:21 -1099.366627 4.3616 BFGS: 264 18:26:21 -1099.983375 4.3431 BFGS: 265 18:26:21 -1100.598776 4.3253 BFGS: 266 18:26:21 -1101.213003 4.3080 BFGS: 267 18:26:21 -1101.826210 4.2915 BFGS: 268 18:26:21 -1102.438570 4.2756 BFGS: 269 18:26:21 -1103.050241 4.2604 BFGS: 270 18:26:21 -1103.661390 4.2460 BFGS: 271 18:26:21 -1104.272174 4.2323 BFGS: 272 18:26:21 -1104.882750 4.2193 BFGS: 273 18:26:21 -1105.493264 4.2071 BFGS: 274 18:26:21 -1106.103843 4.1955 BFGS: 275 18:26:21 -1106.714514 4.1840 BFGS: 276 18:26:21 -1107.325508 4.1728 BFGS: 277 18:26:22 -1107.937060 4.1620 BFGS: 278 18:26:22 -1108.549392 4.1515 BFGS: 279 18:26:22 -1109.162733 4.1414 BFGS: 280 18:26:22 -1109.777304 4.1318 BFGS: 281 18:26:22 -1110.393333 4.1227 BFGS: 282 18:26:22 -1111.011044 4.1141 BFGS: 283 18:26:22 -1111.630737 4.1089 BFGS: 284 18:26:22 -1112.252667 4.1020 BFGS: 285 18:26:22 -1112.876860 4.0960 BFGS: 286 18:26:22 -1113.504632 4.0987 BFGS: 287 18:26:22 -1114.135242 4.1021 BFGS: 288 18:26:22 -1114.770073 4.0969 BFGS: 289 18:26:22 -1115.408296 4.0938 BFGS: 290 18:26:22 -1116.050148 4.0911 BFGS: 291 18:26:22 -1116.695765 4.0896 BFGS: 292 18:26:22 -1117.345489 4.0889 BFGS: 293 18:26:22 -1117.999623 4.0895 BFGS: 294 18:26:22 -1118.658679 4.0910 BFGS: 295 18:26:23 -1119.322535 4.0936 BFGS: 296 18:26:23 -1119.991476 4.0972 BFGS: 297 18:26:23 -1120.665729 4.1021 BFGS: 298 18:26:23 -1121.345753 4.1135 BFGS: 299 18:26:23 -1122.031485 4.1217 BFGS: 300 18:26:23 -1122.723058 4.1300 BFGS: 301 18:26:23 -1123.420960 4.1401 BFGS: 302 18:26:23 -1124.125418 4.1514 BFGS: 303 18:26:23 -1124.836655 4.1642 BFGS: 304 18:26:23 -1125.554937 4.1784 BFGS: 305 18:26:23 -1126.280480 4.1941 BFGS: 306 18:26:23 -1127.013532 4.2114 BFGS: 307 18:26:23 -1127.754311 4.2303 BFGS: 308 18:26:23 -1128.503179 4.2577 BFGS: 309 18:26:23 -1129.259529 4.2790 BFGS: 310 18:26:23 -1130.024568 4.3031 BFGS: 311 18:26:23 -1130.798168 4.3285 BFGS: 312 18:26:23 -1131.580610 4.3559 BFGS: 313 18:26:24 -1132.372112 4.3853 BFGS: 314 18:26:24 -1133.175027 4.4193 BFGS: 315 18:26:24 -1133.988492 4.4531 BFGS: 316 18:26:24 -1134.811885 4.4876 BFGS: 317 18:26:24 -1135.646348 4.5247 BFGS: 318 18:26:24 -1136.490626 4.5634 BFGS: 319 18:26:24 -1137.344977 4.6043 BFGS: 320 18:26:24 -1138.209541 4.6549 BFGS: 321 18:26:24 -1139.085830 4.6989 BFGS: 322 18:26:24 -1139.973437 4.7464 BFGS: 323 18:26:24 -1140.872674 4.7961 BFGS: 324 18:26:24 -1141.782821 4.8475 BFGS: 325 18:26:24 -1142.703952 4.9011 BFGS: 326 18:26:24 -1143.636348 4.9567 BFGS: 327 18:26:24 -1144.580088 5.0167 BFGS: 328 18:26:24 -1145.535853 5.0768 BFGS: 329 18:26:24 -1146.503254 5.1389 BFGS: 330 18:26:25 -1147.482563 5.2031 BFGS: 331 18:26:25 -1148.473887 5.2695 BFGS: 332 18:26:25 -1149.477439 5.3381 BFGS: 333 18:26:25 -1150.493372 5.4089 BFGS: 334 18:26:25 -1151.521899 5.4818 BFGS: 335 18:26:25 -1152.563506 5.5621 BFGS: 336 18:26:25 -1153.617514 5.6394 BFGS: 337 18:26:25 -1154.684803 5.7189 BFGS: 338 18:26:25 -1155.765540 5.8006 BFGS: 339 18:26:25 -1156.860035 5.8847 BFGS: 340 18:26:25 -1157.968565 5.9726 BFGS: 341 18:26:25 -1159.091792 6.0603 BFGS: 342 18:26:25 -1160.229911 6.1512 BFGS: 343 18:26:25 -1161.382944 6.2441 BFGS: 344 18:26:25 -1162.551303 6.3396 BFGS: 345 18:26:25 -1163.735377 6.4309 BFGS: 346 18:26:25 -1164.937908 6.5320 BFGS: 347 18:26:25 -1166.156513 6.6345 BFGS: 348 18:26:26 -1167.392321 6.7398 BFGS: 349 18:26:26 -1168.646989 6.8533 BFGS: 350 18:26:26 -1169.921874 6.9638 BFGS: 351 18:26:26 -1171.215714 7.0771 BFGS: 352 18:26:26 -1172.528868 7.1929 BFGS: 353 18:26:26 -1173.862213 7.3115 BFGS: 354 18:26:26 -1175.216398 7.4328 BFGS: 355 18:26:26 -1176.592331 7.5569 BFGS: 356 18:26:26 -1177.990857 7.6838 BFGS: 357 18:26:26 -1179.412986 7.8137 BFGS: 358 18:26:26 -1180.859749 7.9466 BFGS: 359 18:26:26 -1182.332307 8.0826 BFGS: 360 18:26:26 -1183.831890 8.2218 BFGS: 361 18:26:26 -1185.359857 8.3643 BFGS: 362 18:26:26 -1186.917863 8.5105 BFGS: 363 18:26:26 -1188.509237 8.6600 BFGS: 364 18:26:27 -1190.133347 8.8092 BFGS: 365 18:26:27 -1191.795323 8.9566 BFGS: 366 18:26:27 -1193.499961 9.1183 BFGS: 367 18:26:27 -1195.244258 9.2845 BFGS: 368 18:26:27 -1197.030120 9.4547 BFGS: 369 18:26:27 -1198.860848 9.6293 BFGS: 370 18:26:27 -1200.739316 9.8085 BFGS: 371 18:26:27 -1202.669217 9.9925 BFGS: 372 18:26:27 -1204.654309 10.1815 BFGS: 373 18:26:27 -1206.698999 10.3756 BFGS: 374 18:26:27 -1208.808048 10.5752 BFGS: 375 18:26:27 -1210.986880 10.7804 BFGS: 376 18:26:27 -1213.241497 10.9914 BFGS: 377 18:26:27 -1215.578678 11.2085 BFGS: 378 18:26:27 -1218.005999 11.4318 BFGS: 379 18:26:27 -1220.531991 11.6614 BFGS: 380 18:26:28 -1223.166216 11.8975 BFGS: 381 18:26:28 -1225.919399 12.1401 BFGS: 382 18:26:28 -1228.803509 12.3890 BFGS: 383 18:26:28 -1231.831835 12.6440 BFGS: 384 18:26:28 -1235.019410 12.9052 BFGS: 385 18:26:28 -1238.383103 13.1712 BFGS: 386 18:26:28 -1241.937222 13.4399 BFGS: 387 18:26:28 -1245.699894 13.7103 BFGS: 388 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1038 18:27:16 -2068.317249 28.7687 BFGS: 1039 18:27:16 -2069.927078 28.8315 BFGS: 1040 18:27:16 -2071.539225 28.8904 BFGS: 1041 18:27:16 -2073.154602 28.9459 BFGS: 1042 18:27:16 -2074.772427 28.9978 BFGS: 1043 18:27:16 -2076.392968 29.0462 BFGS: 1044 18:27:17 -2078.015871 29.0910 BFGS: 1045 18:27:17 -2079.641187 29.1324 BFGS: 1046 18:27:17 -2081.268730 29.1703 BFGS: 1047 18:27:17 -2082.898480 29.2048 BFGS: 1048 18:27:17 -2084.531194 29.2533 BFGS: 1049 18:27:17 -2086.161255 29.2791 BFGS: 1050 18:27:17 -2087.800189 29.3044 BFGS: 1051 18:27:17 -2089.443801 29.3284 BFGS: 1052 18:27:17 -2091.082617 29.3457 BFGS: 1053 18:27:17 -2092.727115 29.3617 BFGS: 1054 18:27:17 -2094.370340 29.3733 BFGS: 1055 18:27:17 -2096.017485 29.3830 BFGS: 1056 18:27:18 -2097.664572 29.3889 BFGS: 1057 18:27:18 -2099.314932 29.4057 BFGS: 1058 18:27:18 -2100.958199 29.4022 BFGS: 1059 18:27:18 -2102.617570 29.4033 BFGS: 1060 18:27:18 -2104.265028 29.3952 BFGS: 1061 18:27:18 -2105.941377 29.4086 BFGS: 1062 18:27:18 -2107.490365 29.3470 BFGS: 1063 18:27:18 -2109.140847 29.3310 BFGS: 1064 18:27:18 -2110.799154 29.3157 BFGS: 1065 18:27:18 -2112.458866 29.2983 BFGS: 1066 18:27:18 -2114.119125 29.2785 BFGS: 1067 18:27:18 -2115.779736 29.2564 BFGS: 1068 18:27:19 -2117.440584 29.2320 BFGS: 1069 18:27:19 -2119.101568 29.2052 BFGS: 1070 18:27:19 -2120.763058 29.1893 BFGS: 1071 18:27:19 -2122.420432 29.1557 BFGS: 1072 18:27:19 -2124.081071 29.1223 BFGS: 1073 18:27:19 -2125.741920 29.0866 BFGS: 1074 18:27:19 -2127.402533 29.0487 BFGS: 1075 18:27:19 -2129.062743 29.0086 BFGS: 1076 18:27:19 -2130.722418 28.9661 BFGS: 1077 18:27:19 -2132.381438 28.9215 BFGS: 1078 18:27:19 -2134.039692 28.8746 BFGS: 1079 18:27:19 -2135.697070 28.8255 BFGS: 1080 18:27:20 -2137.353462 28.7742 BFGS: 1081 18:27:20 -2139.008761 28.7207 BFGS: 1082 18:27:20 -2140.662856 28.6649 BFGS: 1083 18:27:20 -2142.315637 28.6068 BFGS: 1084 18:27:20 -2143.966995 28.5465 BFGS: 1085 18:27:20 -2145.616815 28.4839 BFGS: 1086 18:27:20 -2147.265309 28.4338 BFGS: 1087 18:27:20 -2148.909834 28.3657 BFGS: 1088 18:27:20 -2150.554705 28.2963 BFGS: 1089 18:27:20 -2152.197829 28.2246 BFGS: 1090 18:27:20 -2153.838893 28.1505 BFGS: 1091 18:27:20 -2155.477747 28.0740 BFGS: 1092 18:27:21 -2157.114257 27.9951 BFGS: 1093 18:27:21 -2158.748289 27.9138 BFGS: 1094 18:27:21 -2160.379714 27.8301 BFGS: 1095 18:27:21 -2162.008605 27.7515 BFGS: 1096 18:27:21 -2163.632281 27.6615 BFGS: 1097 18:27:21 -2165.255173 27.5705 BFGS: 1098 18:27:21 -2166.875128 27.4769 BFGS: 1099 18:27:21 -2168.492027 27.3806 BFGS: 1100 18:27:21 -2170.111267 27.2842 BFGS: 1101 18:27:21 -2171.721747 27.1828 BFGS: 1102 18:27:21 -2173.328200 27.0787 BFGS: 1103 18:27:22 -2174.930683 26.9719 BFGS: 1104 18:27:22 -2176.529102 26.8624 BFGS: 1105 18:27:22 -2178.123322 26.7501 BFGS: 1106 18:27:22 -2179.713197 26.6350 BFGS: 1107 18:27:22 -2181.298694 26.5167 BFGS: 1108 18:27:22 -2182.884628 26.3990 BFGS: 1109 18:27:22 -2184.461034 26.2751 BFGS: 1110 18:27:22 -2186.032186 26.1485 BFGS: 1111 18:27:22 -2187.598073 26.0188 BFGS: 1112 18:27:22 -2189.158602 25.9003 BFGS: 1113 18:27:22 -2190.711650 25.7635 BFGS: 1114 18:27:22 -2192.261276 25.6341 BFGS: 1115 18:27:23 -2193.798581 25.4953 BFGS: 1116 18:27:23 -2195.333573 25.3583 BFGS: 1117 18:27:23 -2196.863388 25.2081 BFGS: 1118 18:27:23 -2198.389251 25.0563 BFGS: 1119 18:27:23 -2199.908585 24.8999 BFGS: 1120 18:27:23 -2201.424153 24.7435 BFGS: 1121 18:27:23 -2202.929837 24.5812 BFGS: 1122 18:27:23 -2204.428477 24.4262 BFGS: 1123 18:27:23 -2205.917266 24.2551 BFGS: 1124 18:27:23 -2207.400485 24.0823 BFGS: 1125 18:27:23 -2208.875728 23.9059 BFGS: 1126 18:27:23 -2210.342753 23.7256 BFGS: 1127 18:27:24 -2211.801762 23.5534 BFGS: 1128 18:27:24 -2213.249128 23.3639 BFGS: 1129 18:27:24 -2214.690341 23.1725 BFGS: 1130 18:27:24 -2216.122386 22.9771 BFGS: 1131 18:27:24 -2217.544997 22.7777 BFGS: 1132 18:27:24 -2218.957872 22.5743 BFGS: 1133 18:27:24 -2220.360723 22.3668 BFGS: 1134 18:27:24 -2221.753845 22.1668 BFGS: 1135 18:27:24 -2223.133628 21.9491 BFGS: 1136 18:27:24 -2224.505070 21.7294 BFGS: 1137 18:27:24 -2225.865410 21.5052 BFGS: 1138 18:27:25 -2227.214378 21.2767 BFGS: 1139 18:27:25 -2228.551617 21.0438 BFGS: 1140 18:27:25 -2229.876926 20.8160 BFGS: 1141 18:27:25 -2231.186903 20.5709 BFGS: 1142 18:27:25 -2232.487656 20.3253 BFGS: 1143 18:27:25 -2233.775154 20.0746 BFGS: 1144 18:27:25 -2235.049353 19.8194 BFGS: 1145 18:27:25 -2236.309894 19.5703 BFGS: 1146 18:27:25 -2237.556946 19.3061 BFGS: 1147 18:27:25 -2238.789578 19.0369 BFGS: 1148 18:27:25 -2240.007926 18.7769 BFGS: 1149 18:27:25 -2241.208692 18.5028 BFGS: 1150 18:27:26 -2242.394993 18.2180 BFGS: 1151 18:27:26 -2243.567635 17.9303 BFGS: 1152 18:27:26 -2244.725810 17.6391 BFGS: 1153 18:27:26 -2245.866857 17.3588 BFGS: 1154 18:27:26 -2246.989988 17.0557 BFGS: 1155 18:27:26 -2248.097261 16.7613 BFGS: 1156 18:27:26 -2249.183163 16.4453 BFGS: 1157 18:27:26 -2250.255123 16.1294 BFGS: 1158 18:27:26 -2251.308781 15.8186 BFGS: 1159 18:27:26 -2252.341994 15.4907 BFGS: 1160 18:27:26 -2253.358069 15.1604 BFGS: 1161 18:27:27 -2254.354583 14.8252 BFGS: 1162 18:27:27 -2255.331252 14.4853 BFGS: 1163 18:27:27 -2256.287639 14.1409 BFGS: 1164 18:27:27 -2257.223345 13.7919 BFGS: 1165 18:27:27 -2258.138131 13.4486 BFGS: 1166 18:27:27 -2259.030582 13.1037 BFGS: 1167 18:27:27 -2259.899598 12.7368 BFGS: 1168 18:27:27 -2260.749582 12.3708 BFGS: 1169 18:27:27 -2261.576803 11.9988 BFGS: 1170 18:27:27 -2262.383270 11.6270 BFGS: 1171 18:27:27 -2263.164349 11.2480 BFGS: 1172 18:27:27 -2263.921819 10.8658 BFGS: 1173 18:27:28 -2264.655118 10.4798 BFGS: 1174 18:27:28 -2265.363970 10.0904 BFGS: 1175 18:27:28 -2266.048162 9.7173 BFGS: 1176 18:27:28 -2266.706346 9.3183 BFGS: 1177 18:27:28 -2267.340949 8.9206 BFGS: 1178 18:27:28 -2267.949606 8.5191 BFGS: 1179 18:27:28 -2268.532413 8.1155 BFGS: 1180 18:27:28 -2269.088946 7.7096 BFGS: 1181 18:27:28 -2269.619016 7.3019 BFGS: 1182 18:27:28 -2270.122377 6.8926 BFGS: 1183 18:27:28 -2270.598854 6.4822 BFGS: 1184 18:27:28 -2271.048288 6.0709 BFGS: 1185 18:27:29 -2271.470648 5.6591 BFGS: 1186 18:27:29 -2271.867109 5.2511 BFGS: 1187 18:27:29 -2272.235340 4.8371 BFGS: 1188 18:27:29 -2272.577972 4.4333 BFGS: 1189 18:27:29 -2272.891958 4.0239 BFGS: 1190 18:27:29 -2273.179280 3.6191 BFGS: 1191 18:27:29 -2273.439782 3.2165 BFGS: 1192 18:27:29 -2273.674078 3.0487 BFGS: 1193 18:27:29 -2273.882861 3.0590 BFGS: 1194 18:27:29 -2274.065795 3.0739 BFGS: 1195 18:27:29 -2274.221003 3.0876 BFGS: 1196 18:27:30 -2274.353357 3.1059 BFGS: 1197 18:27:30 -2274.464242 3.2848 BFGS: 1198 18:27:30 -2274.557992 3.4822 BFGS: 1199 18:27:30 -2274.639596 3.6696 BFGS: 1200 18:27:30 -2274.711756 3.8439 BFGS: 1201 18:27:30 -2274.779986 4.0024 BFGS: 1202 18:27:30 -2274.849985 4.1415 BFGS: 1203 18:27:30 -2274.927786 4.2578 BFGS: 1204 18:27:30 -2275.019183 4.3489 BFGS: 1205 18:27:30 -2275.124727 4.4143 BFGS: 1206 18:27:30 -2275.252715 4.4482 BFGS: 1207 18:27:31 -2275.403951 4.4507 BFGS: 1208 18:27:31 -2275.584878 4.4145 BFGS: 1209 18:27:31 -2275.800465 4.3908 BFGS: 1210 18:27:31 -2276.060332 4.5067 BFGS: 1211 18:27:31 -2276.382434 4.6223 BFGS: 1212 18:27:31 -2276.783515 4.7463 BFGS: 1213 18:27:31 -2277.069431 4.6826 BFGS: 1214 18:27:31 -2277.241068 4.6085 BFGS: 1215 18:27:31 -2277.381035 4.5112 BFGS: 1216 18:27:31 -2277.514627 4.4223 BFGS: 1217 18:27:31 -2277.641518 4.3144 BFGS: 1218 18:27:31 -2277.764362 4.1960 BFGS: 1219 18:27:32 -2277.884484 4.0695 BFGS: 1220 18:27:32 -2277.999114 3.9299 BFGS: 1221 18:27:32 -2278.114338 4.0066 BFGS: 1222 18:27:32 -2278.226053 4.2939 BFGS: 1223 18:27:32 -2278.337387 4.6344 BFGS: 1224 18:27:32 -2278.446541 5.0002 BFGS: 1225 18:27:32 -2278.540910 5.3118 BFGS: 1226 18:27:32 -2278.621845 5.2651 BFGS: 1227 18:27:32 -2278.703152 5.0272 BFGS: 1228 18:27:32 -2278.758333 4.8236 BFGS: 1229 18:27:32 -2278.791340 4.9541 BFGS: 1230 18:27:32 -2278.804905 4.9640 BFGS: 1231 18:27:33 -2278.814102 4.9603 BFGS: 1232 18:27:33 -2278.825837 4.9231 BFGS: 1233 18:27:33 -2278.830423 4.9326 BFGS: 1234 18:27:33 -2278.832994 4.9454 BFGS: 1235 18:27:33 -2278.835917 4.9705 BFGS: 1236 18:27:33 -2278.848448 5.0522 BFGS: 1237 18:27:33 -2278.874091 5.1546 BFGS: 1238 18:27:33 -2278.943981 5.2947 BFGS: 1239 18:27:33 -2279.103228 5.3866 BFGS: 1240 18:27:33 -2279.471817 5.1951 BFGS: 1241 18:27:33 -2279.913617 4.5832 BFGS: 1242 18:27:34 -2280.220856 4.0159 BFGS: 1243 18:27:34 -2280.490425 3.4262 BFGS: 1244 18:27:34 -2280.727371 2.8137 BFGS: 1245 18:27:34 -2280.924377 2.1932 BFGS: 1246 18:27:34 -2281.077180 1.5704 BFGS: 1247 18:27:34 -2281.180859 0.9746 BFGS: 1248 18:27:34 -2281.239085 0.3759 BFGS: 1249 18:27:34 -2281.251119 0.0438 BFGS: 1250 18:27:34 -2281.251325 0.0346 BFGS: 1251 18:27:34 -2281.251446 0.0068 BFGS: 1252 18:27:34 -2281.251450 0.0039 BFGS: 1253 18:27:35 -2281.251452 0.0015 BFGS: 1254 18:27:35 -2281.251452 0.0007 BFGS: 1255 18:27:35 -2281.251452 0.0001 BFGS: 1256 18:27:35 -2281.251452 0.0000 BFGS: 1257 18:27:35 -2281.251452 0.0000 BFGS: 1258 18:27:35 -2281.251452 0.0000 BFGS: 1259 18:27:35 -2281.251452 0.0000 BFGS: 1260 18:27:35 -2281.251452 0.0000 BFGS: 1261 18:27:35 -2281.251452 0.0000 BFGS: 1262 18:27:35 -2281.251452 0.0000 BFGS: 1263 18:27:35 -2281.251452 0.0000 BFGS: 1264 18:27:35 -2281.251452 0.0000 Minimization converged after 1264 steps. Maximum force component: 7.1194235725952765e-09 eV/Angstrom Maximum stress component: 9.419070916287448e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.94850888e-01 2.50000000e-01 1.25000000e-01] [3.05149112e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 6.94850888e-01 3.75000000e-01] [7.50000000e-01 8.05149112e-01 8.75000000e-01] [8.05149112e-01 2.50000000e-01 1.25000000e-01] [6.94850888e-01 2.50000000e-01 6.25000000e-01] [2.50000000e-01 8.05149112e-01 8.75000000e-01] [2.50000000e-01 6.94850888e-01 3.75000000e-01] [6.94850888e-01 7.50000000e-01 6.25000000e-01] [8.05149112e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.94850888e-01 8.75000000e-01] [2.50000000e-01 3.05149112e-01 3.75000000e-01] [3.05149112e-01 7.50000000e-01 6.25000000e-01] [1.94850888e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 3.05149112e-01 3.75000000e-01] [7.50000000e-01 1.94850888e-01 8.75000000e-01] [3.53525378e-01 3.53525378e-01 0.00000000e+00] [1.46474622e-01 1.46474622e-01 5.00000000e-01] [6.46474622e-01 8.53525378e-01 2.50000000e-01] [8.53525378e-01 6.46474622e-01 7.50000000e-01] [1.46474622e-01 3.53525378e-01 7.50000000e-01] [3.53525378e-01 1.46474622e-01 2.50000000e-01] [8.53525378e-01 8.53525378e-01 5.00000000e-01] [6.46474622e-01 6.46474622e-01 0.00000000e+00] [6.46474622e-01 1.46474622e-01 2.50000000e-01] [8.53525378e-01 3.53525378e-01 7.50000000e-01] [3.53525378e-01 6.46474622e-01 6.08765487e-31] [1.46474622e-01 8.53525378e-01 5.00000000e-01] [8.53525378e-01 1.46474622e-01 5.00000000e-01] [6.46474622e-01 3.53525378e-01 0.00000000e+00] [1.46474622e-01 6.46474622e-01 7.50000000e-01] [3.53525378e-01 8.53525378e-01 2.50000000e-01] [0.00000000e+00 7.95685197e-01 4.45412118e-01] [5.00000000e-01 7.04314803e-01 9.45412118e-01] [2.04314803e-01 5.00000000e-01 6.95412118e-01] [2.95685197e-01 0.00000000e+00 1.95412118e-01] [5.00000000e-01 7.95685197e-01 3.04587882e-01] [6.89525357e-31 7.04314803e-01 8.04587882e-01] [2.95685197e-01 5.00000000e-01 5.45878823e-02] [2.04314803e-01 0.00000000e+00 5.54587882e-01] [7.95685197e-01 7.80841859e-31 5.54587882e-01] [7.04314803e-01 5.00000000e-01 5.45878823e-02] [7.04314803e-01 0.00000000e+00 1.95412118e-01] [7.95685197e-01 5.00000000e-01 6.95412118e-01] [5.00000000e-01 2.95685197e-01 9.45412118e-01] [0.00000000e+00 2.04314803e-01 4.45412118e-01] [0.00000000e+00 2.95685197e-01 8.04587882e-01] [5.00000000e-01 2.04314803e-01 3.04587882e-01] [0.00000000e+00 4.16141897e-01 6.94814189e-01] [5.00000000e-01 8.38581033e-02 1.94814189e-01] [5.83858103e-01 5.00000000e-01 9.44814189e-01] [9.16141897e-01 0.00000000e+00 4.44814189e-01] [5.00000000e-01 4.16141897e-01 5.51858105e-02] [7.52617390e-34 8.38581033e-02 5.55185811e-01] [9.16141897e-01 5.00000000e-01 8.05185811e-01] [5.83858103e-01 0.00000000e+00 3.05185811e-01] [4.16141897e-01 0.00000000e+00 3.05185811e-01] [8.38581033e-02 5.00000000e-01 8.05185811e-01] [8.38581033e-02 0.00000000e+00 4.44814189e-01] [4.16141897e-01 5.00000000e-01 9.44814189e-01] [5.00000000e-01 9.16141897e-01 1.94814189e-01] [1.23207082e-31 5.83858103e-01 6.94814189e-01] [0.00000000e+00 9.16141897e-01 5.55185811e-01] [5.00000000e-01 5.83858103e-01 5.51858105e-02] [3.62651068e-01 1.36009511e-01 4.58686470e-01] [1.37348932e-01 3.63990489e-01 9.58686470e-01] [8.63990489e-01 8.62651068e-01 7.08686470e-01] [6.36009511e-01 6.37348932e-01 2.08686470e-01] [1.37348932e-01 1.36009511e-01 2.91313530e-01] [3.62651068e-01 3.63990489e-01 7.91313530e-01] [6.36009511e-01 8.62651068e-01 4.13135297e-02] [8.63990489e-01 6.37348932e-01 5.41313530e-01] [6.37348932e-01 3.63990489e-01 7.91313530e-01] [8.62651068e-01 1.36009511e-01 2.91313530e-01] [1.36009511e-01 6.37348932e-01 5.41313530e-01] [3.63990489e-01 8.62651068e-01 4.13135297e-02] [8.62651068e-01 3.63990489e-01 9.58686470e-01] [6.37348932e-01 1.36009511e-01 4.58686470e-01] [3.63990489e-01 6.37348932e-01 2.08686470e-01] [1.36009511e-01 8.62651068e-01 7.08686470e-01] [8.62651068e-01 6.36009511e-01 9.58686470e-01] [6.37348932e-01 8.63990489e-01 4.58686470e-01] [3.63990489e-01 3.62651068e-01 2.08686470e-01] [1.36009511e-01 1.37348932e-01 7.08686470e-01] [6.37348932e-01 6.36009511e-01 7.91313530e-01] [8.62651068e-01 8.63990489e-01 2.91313530e-01] [1.36009511e-01 3.62651068e-01 5.41313530e-01] [3.63990489e-01 1.37348932e-01 4.13135297e-02] [1.37348932e-01 8.63990489e-01 2.91313530e-01] [3.62651068e-01 6.36009511e-01 7.91313530e-01] [6.36009511e-01 1.37348932e-01 4.13135297e-02] [8.63990489e-01 3.62651068e-01 5.41313530e-01] [3.62651068e-01 8.63990489e-01 4.58686470e-01] [1.37348932e-01 6.36009511e-01 9.58686470e-01] [8.63990489e-01 1.37348932e-01 7.08686470e-01] [6.36009511e-01 3.62651068e-01 2.08686470e-01]] cellpar = Cell([[7.640164938553069, -1.6676940673945291e-35, -1.617245551592145e-36], [-6.4862830087559e-36, 7.640164938553071, -1.4404719199102015e-16], [3.983598801475527e-37, -5.615486376608101e-16, 8.321703893229666]]) forces = [[ 2.04216659e-09 -2.26013529e-29 -2.62586675e-29] [-2.04216659e-09 -2.41081097e-29 8.86812052e-46] [-2.71216234e-29 2.04216659e-09 -3.85094459e-26] [ 7.53378429e-29 -2.04216659e-09 3.84503639e-26] [-2.04216659e-09 2.71216234e-29 2.62586675e-29] [ 2.04216659e-09 2.10945960e-29 -1.31293337e-29] [ 1.73374143e-45 -2.04216659e-09 3.85028812e-26] [-2.41081097e-29 2.04216659e-09 -3.84503639e-26] [ 2.04216659e-09 -2.41081097e-29 -2.62586675e-29] [-2.04216659e-09 -4.82162194e-29 1.34134484e-45] [-1.20540549e-29 2.04216659e-09 -3.85291399e-26] [ 3.61621646e-29 -2.04216659e-09 3.84634932e-26] [-2.04216659e-09 2.41081097e-29 2.62586675e-29] [ 2.04216659e-09 4.82162194e-29 -2.62586675e-29] [ 6.02702743e-30 -2.04216659e-09 3.85357045e-26] [-3.39020293e-29 2.04216659e-09 -3.84503639e-26] [ 5.75464964e-10 5.75464964e-10 -1.09022978e-26] [-5.75464964e-10 -5.75464964e-10 1.08112130e-26] [-5.75464964e-10 5.75464964e-10 -1.08432158e-26] [ 5.75464964e-10 -5.75464964e-10 1.08497805e-26] [-5.75464964e-10 5.75464964e-10 -1.08235218e-26] [ 5.75464964e-10 -5.75464964e-10 1.08694745e-26] [ 5.75464964e-10 5.75464964e-10 -1.08497805e-26] [-5.75464964e-10 -5.75464964e-10 1.08497805e-26] [-5.75464964e-10 -5.75464964e-10 1.08891685e-26] [ 5.75464964e-10 5.75464964e-10 -1.09154271e-26] [ 5.75464964e-10 -5.75464964e-10 1.08497805e-26] [-5.75464964e-10 5.75464964e-10 -1.07513104e-26] [ 5.75464964e-10 -5.75464964e-10 1.08300865e-26] [-5.75464964e-10 5.75464964e-10 -1.07447458e-26] [-5.75464964e-10 -5.75464964e-10 1.08235218e-26] [ 5.75464964e-10 5.75464964e-10 -1.09088625e-26] [ 1.48835677e-46 -1.57108567e-10 3.22852925e-10] [ 4.82162194e-29 1.57108567e-10 3.22852925e-10] [ 1.57108567e-10 -2.21718474e-26 3.22852925e-10] [-1.57108567e-10 -2.18343339e-26 3.22852925e-10] [ 1.20540549e-28 -1.57108567e-10 -3.22852925e-10] [ 1.20540549e-28 1.57108567e-10 -3.22852925e-10] [-1.57108567e-10 2.15450366e-26 -3.22852925e-10] [ 1.57108567e-10 2.19307663e-26 -3.22852925e-10] [-1.57108567e-10 2.20271988e-26 -3.22852925e-10] [ 1.57108567e-10 2.18825501e-26 -3.22852925e-10] [ 1.57108567e-10 -2.18343339e-26 3.22852925e-10] [-1.57108567e-10 -2.20754150e-26 3.22852925e-10] [ 9.64324389e-29 -1.57108567e-10 3.22852925e-10] [-1.17925745e-46 1.57108567e-10 3.22852925e-10] [ 9.64324389e-29 -1.57108567e-10 -3.22852925e-10] [ 1.92864878e-28 1.57108567e-10 -3.22852925e-10] [ 2.16972987e-28 -7.11942357e-09 -1.64028947e-09] [ 2.41081097e-29 7.11942357e-09 -1.64028947e-09] [ 7.11942357e-09 1.10879610e-25 -1.64028947e-09] [-7.11942357e-09 1.10879610e-25 -1.64028947e-09] [ 1.20540549e-28 -7.11942357e-09 1.64028947e-09] [ 2.89297317e-28 7.11942357e-09 1.64028947e-09] [-7.11942357e-09 -1.10831394e-25 1.64028947e-09] [ 7.11942357e-09 -1.10879610e-25 1.64028947e-09] [-7.11942357e-09 -1.10734961e-25 1.64028947e-09] [ 7.11942357e-09 -1.10831394e-25 1.64028947e-09] [ 7.11942357e-09 1.10734961e-25 -1.64028947e-09] [-7.11942357e-09 1.10542096e-25 -1.64028947e-09] [ 2.16972987e-28 -7.11942357e-09 -1.64028947e-09] [-2.41081097e-29 7.11942357e-09 -1.64028947e-09] [ 2.89297317e-28 -7.11942357e-09 1.64028947e-09] [ 9.64324389e-29 7.11942357e-09 1.64028947e-09] [ 4.07654778e-10 1.21287992e-09 -1.68200438e-09] [-4.07654778e-10 -1.21287992e-09 -1.68200438e-09] [-1.21287992e-09 4.07654778e-10 -1.68200438e-09] [ 1.21287992e-09 -4.07654778e-10 -1.68200438e-09] [-4.07654778e-10 1.21287992e-09 1.68200438e-09] [ 4.07654778e-10 -1.21287992e-09 1.68200438e-09] [ 1.21287992e-09 4.07654778e-10 1.68200438e-09] [-1.21287992e-09 -4.07654778e-10 1.68200438e-09] [-4.07654778e-10 -1.21287992e-09 1.68200438e-09] [ 4.07654778e-10 1.21287992e-09 1.68200438e-09] [ 1.21287992e-09 -4.07654778e-10 1.68200438e-09] [-1.21287992e-09 4.07654778e-10 1.68200438e-09] [ 4.07654778e-10 -1.21287992e-09 -1.68200438e-09] [-4.07654778e-10 1.21287992e-09 -1.68200438e-09] [-1.21287992e-09 -4.07654778e-10 -1.68200438e-09] [ 1.21287992e-09 4.07654778e-10 -1.68200438e-09] [ 4.07654778e-10 1.21287992e-09 -1.68200438e-09] [-4.07654778e-10 -1.21287992e-09 -1.68200438e-09] [-1.21287992e-09 4.07654778e-10 -1.68200438e-09] [ 1.21287992e-09 -4.07654778e-10 -1.68200438e-09] [-4.07654778e-10 1.21287992e-09 1.68200438e-09] [ 4.07654778e-10 -1.21287992e-09 1.68200438e-09] [ 1.21287992e-09 4.07654778e-10 1.68200438e-09] [-1.21287992e-09 -4.07654778e-10 1.68200438e-09] [-4.07654778e-10 -1.21287992e-09 1.68200438e-09] [ 4.07654778e-10 1.21287992e-09 1.68200438e-09] [ 1.21287992e-09 -4.07654778e-10 1.68200438e-09] [-1.21287992e-09 4.07654778e-10 1.68200438e-09] [ 4.07654778e-10 -1.21287992e-09 -1.68200438e-09] [-4.07654778e-10 1.21287992e-09 -1.68200438e-09] [-1.21287992e-09 -4.07654778e-10 -1.68200438e-09] [ 1.21287992e-09 4.07654778e-10 -1.68200438e-09]] stress = [9.41907092e-11 9.41907092e-11 8.95381926e-11 9.95600901e-27 5.76088776e-49 7.40130417e-63] energy per atom = -23.763035957053024 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.72016084 0.25 0.125 ] [0.29908693 0.29908693 0. ] [0. 0.35446046 0.67293965] [0. 0.71665853 0.83389137] [0.14920558 0.83997047 0.42834186]] spacegroup = 141 cell = [[10.1231, 0, 0], [0, 10.1231, 0], [0, 0, 20.8303]] ========================================= Step Time Energy fmax BFGS: 0 18:27:41 -433.198572 23.5316 BFGS: 1 18:27:41 -483.829546 19.2057 BFGS: 2 18:27:41 -520.277042 18.7075 BFGS: 3 18:27:41 -553.841896 13.6490 BFGS: 4 18:27:41 -577.235249 11.1024 BFGS: 5 18:27:41 -596.611003 9.3656 BFGS: 6 18:27:41 -611.583730 7.5343 BFGS: 7 18:27:41 -622.215975 4.7140 BFGS: 8 18:27:41 -631.962588 5.1107 BFGS: 9 18:27:41 -637.297523 3.0108 BFGS: 10 18:27:41 -640.358354 3.5662 BFGS: 11 18:27:41 -642.117415 4.2137 BFGS: 12 18:27:41 -643.568960 4.6494 BFGS: 13 18:27:41 -644.951569 4.9735 BFGS: 14 18:27:41 -646.321032 5.2334 BFGS: 15 18:27:42 -647.689821 5.4443 BFGS: 16 18:27:42 -649.059683 5.6200 BFGS: 17 18:27:42 -650.429003 5.7663 BFGS: 18 18:27:42 -651.795413 5.8869 BFGS: 19 18:27:42 -653.156614 5.9840 BFGS: 20 18:27:42 -654.510773 6.0592 BFGS: 21 18:27:42 -655.856811 6.1141 BFGS: 22 18:27:42 -657.194616 6.1503 BFGS: 23 18:27:42 -658.525192 6.1697 BFGS: 24 18:27:42 -659.850665 6.1743 BFGS: 25 18:27:42 -661.174173 6.1662 BFGS: 26 18:27:42 -662.499614 6.1479 BFGS: 27 18:27:42 -663.831315 6.1212 BFGS: 28 18:27:42 -665.173644 6.0882 BFGS: 29 18:27:42 -666.530581 6.0502 BFGS: 30 18:27:42 -667.905232 6.0083 BFGS: 31 18:27:42 -669.299179 5.9628 BFGS: 32 18:27:42 -670.711508 5.9137 BFGS: 33 18:27:42 -672.136987 5.8600 BFGS: 34 18:27:42 -673.561152 5.7999 BFGS: 35 18:27:42 -674.986720 5.7336 BFGS: 36 18:27:42 -676.420616 5.6607 BFGS: 37 18:27:42 -677.844075 5.5824 BFGS: 38 18:27:43 -679.272761 5.6538 BFGS: 39 18:27:43 -680.724321 5.7797 BFGS: 40 18:27:43 -682.182586 5.9096 BFGS: 41 18:27:43 -683.647735 6.0445 BFGS: 42 18:27:43 -685.119979 6.1844 BFGS: 43 18:27:43 -686.600072 6.3336 BFGS: 44 18:27:43 -688.087965 6.4831 BFGS: 45 18:27:43 -689.583621 6.6377 BFGS: 46 18:27:43 -691.087648 6.7970 BFGS: 47 18:27:43 -692.599359 6.9621 BFGS: 48 18:27:43 -694.118681 7.1307 BFGS: 49 18:27:43 -695.646045 7.3031 BFGS: 50 18:27:43 -697.181763 7.4795 BFGS: 51 18:27:43 -698.726192 7.6595 BFGS: 52 18:27:43 -700.279712 8.0839 BFGS: 53 18:27:43 -701.842652 8.7373 BFGS: 54 18:27:43 -703.418425 9.4394 BFGS: 55 18:27:43 -705.001551 10.1957 BFGS: 56 18:27:43 -706.589472 11.0049 BFGS: 57 18:27:43 -708.181255 11.8713 BFGS: 58 18:27:43 -709.775079 12.7958 BFGS: 59 18:27:43 -711.369885 13.7834 BFGS: 60 18:27:44 -712.964170 14.8359 BFGS: 61 18:27:44 -714.556218 15.9557 BFGS: 62 18:27:44 -716.144002 17.1446 BFGS: 63 18:27:44 -717.725035 18.4043 BFGS: 64 18:27:44 -719.296673 19.7319 BFGS: 65 18:27:44 -720.852945 21.1333 BFGS: 66 18:27:44 -722.397653 22.6045 BFGS: 67 18:27:44 -723.919426 24.1400 BFGS: 68 18:27:44 -725.412531 25.7292 BFGS: 69 18:27:44 -726.871159 27.3574 BFGS: 70 18:27:44 -728.287721 29.0246 BFGS: 71 18:27:44 -729.658178 30.6812 BFGS: 72 18:27:44 -730.977457 32.3245 BFGS: 73 18:27:44 -732.242929 33.9241 BFGS: 74 18:27:44 -733.453724 35.4606 BFGS: 75 18:27:44 -734.611125 36.9144 BFGS: 76 18:27:44 -735.718062 38.2732 BFGS: 77 18:27:44 -736.778629 39.5300 BFGS: 78 18:27:44 -737.797487 40.6845 BFGS: 79 18:27:44 -738.778970 41.7493 BFGS: 80 18:27:44 -739.729092 42.7084 BFGS: 81 18:27:44 -740.651605 43.5957 BFGS: 82 18:27:44 -741.551067 44.4033 BFGS: 83 18:27:45 -742.431068 45.1539 BFGS: 84 18:27:45 -743.295613 45.8455 BFGS: 85 18:27:45 -744.147945 46.4950 BFGS: 86 18:27:45 -744.991531 47.1014 BFGS: 87 18:27:45 -745.829178 47.6781 BFGS: 88 18:27:45 -746.663844 48.2240 BFGS: 89 18:27:45 -747.498188 48.7499 BFGS: 90 18:27:45 -748.333569 49.2788 BFGS: 91 18:27:45 -749.174044 49.7487 BFGS: 92 18:27:45 -750.018264 50.2468 BFGS: 93 18:27:45 -750.869163 50.7050 BFGS: 94 18:27:45 -751.723613 51.1749 BFGS: 95 18:27:45 -752.600228 51.5780 BFGS: 96 18:27:45 -753.509110 52.0514 BFGS: 97 18:27:45 -754.464537 52.4030 BFGS: 98 18:27:45 -755.468169 52.9952 BFGS: 99 18:27:45 -756.624395 52.5626 BFGS: 100 18:27:45 -757.763374 52.5789 BFGS: 101 18:27:45 -759.042812 53.1084 BFGS: 102 18:27:45 -760.479285 53.5312 BFGS: 103 18:27:45 -762.141906 54.0372 BFGS: 104 18:27:45 -764.064280 54.4902 BFGS: 105 18:27:46 -766.335055 55.0000 BFGS: 106 18:27:46 -768.993354 55.4358 BFGS: 107 18:27:46 -772.150627 55.8979 BFGS: 108 18:27:46 -775.836540 56.2277 BFGS: 109 18:27:46 -780.205901 56.5493 BFGS: 110 18:27:46 -785.259072 56.6332 BFGS: 111 18:27:46 -790.701934 56.7112 BFGS: 112 18:27:46 -796.187877 56.4204 BFGS: 113 18:27:46 -801.676417 56.4920 BFGS: 114 18:27:46 -807.256639 55.3668 BFGS: 115 18:27:46 -812.694433 53.7362 BFGS: 116 18:27:46 -815.497656 53.1912 BFGS: 117 18:27:46 -817.980651 52.6796 BFGS: 118 18:27:46 -820.261088 52.2350 BFGS: 119 18:27:46 -822.441469 51.8179 BFGS: 120 18:27:46 -824.565716 51.4157 BFGS: 121 18:27:46 -826.660999 51.0204 BFGS: 122 18:27:46 -828.745516 50.6270 BFGS: 123 18:27:46 -830.833652 50.2317 BFGS: 124 18:27:46 -832.938423 49.8314 BFGS: 125 18:27:46 -835.073048 49.4230 BFGS: 126 18:27:46 -837.252173 49.0033 BFGS: 127 18:27:47 -839.493114 48.5685 BFGS: 128 18:27:47 -841.817343 48.1139 BFGS: 129 18:27:47 -844.252385 47.6337 BFGS: 130 18:27:47 -846.834206 47.1204 BFGS: 131 18:27:47 -849.609961 46.5649 BFGS: 132 18:27:47 -852.640684 45.9555 BFGS: 133 18:27:47 -855.995771 45.2806 BFGS: 134 18:27:47 -859.734317 44.5387 BFGS: 135 18:27:47 -863.868872 43.7486 BFGS: 136 18:27:47 -868.301264 42.9705 BFGS: 137 18:27:47 -872.820471 42.2959 BFGS: 138 18:27:47 -877.177813 41.8031 BFGS: 139 18:27:47 -881.229359 41.5386 BFGS: 140 18:27:47 -884.972170 41.4783 BFGS: 141 18:27:47 -888.402956 41.6172 BFGS: 142 18:27:47 -891.598792 41.9068 BFGS: 143 18:27:47 -894.568095 42.3362 BFGS: 144 18:27:47 -897.370232 42.8632 BFGS: 145 18:27:47 -900.000347 43.4810 BFGS: 146 18:27:47 -902.517979 44.1526 BFGS: 147 18:27:47 -904.887645 44.8665 BFGS: 148 18:27:48 -907.156472 45.6149 BFGS: 149 18:27:48 -909.344140 46.3802 BFGS: 150 18:27:48 -911.453948 47.1573 BFGS: 151 18:27:48 -913.513625 47.9378 BFGS: 152 18:27:48 -915.533019 48.7245 BFGS: 153 18:27:48 -917.547937 49.5169 BFGS: 154 18:27:48 -919.578638 50.3233 BFGS: 155 18:27:48 -921.671967 51.1370 BFGS: 156 18:27:48 -923.834925 51.9304 BFGS: 157 18:27:48 -926.043235 52.6016 BFGS: 158 18:27:48 -928.215525 53.1231 BFGS: 159 18:27:48 -930.398464 53.4373 BFGS: 160 18:27:48 -932.635027 53.7222 BFGS: 161 18:27:48 -934.880094 53.5689 BFGS: 162 18:27:48 -937.238448 53.9619 BFGS: 163 18:27:48 -939.618660 53.5996 BFGS: 164 18:27:48 -942.497429 53.5016 BFGS: 165 18:27:48 -945.515525 53.0934 BFGS: 166 18:27:48 -948.678418 52.6945 BFGS: 167 18:27:48 -951.912270 52.2281 BFGS: 168 18:27:48 -955.246686 51.7445 BFGS: 169 18:27:48 -958.667459 51.2274 BFGS: 170 18:27:49 -962.179113 50.6907 BFGS: 171 18:27:49 -965.780837 50.1303 BFGS: 172 18:27:49 -969.470464 49.5504 BFGS: 173 18:27:49 -973.245725 48.9528 BFGS: 174 18:27:49 -977.103064 48.3392 BFGS: 175 18:27:49 -981.036370 47.7116 BFGS: 176 18:27:49 -985.037525 47.0724 BFGS: 177 18:27:49 -989.097052 46.4239 BFGS: 178 18:27:49 -993.204198 45.7682 BFGS: 179 18:27:49 -997.347530 45.1073 BFGS: 180 18:27:49 -1001.515330 44.4431 BFGS: 181 18:27:49 -1005.696141 43.7769 BFGS: 182 18:27:49 -1009.879184 43.1101 BFGS: 183 18:27:49 -1014.054739 42.4436 BFGS: 184 18:27:49 -1018.214356 41.7779 BFGS: 185 18:27:49 -1022.350961 41.1137 BFGS: 186 18:27:49 -1026.458806 40.4512 BFGS: 187 18:27:49 -1030.533346 39.7907 BFGS: 188 18:27:49 -1034.571058 39.1324 BFGS: 189 18:27:49 -1038.567341 38.4756 BFGS: 190 18:27:49 -1042.520722 37.8230 BFGS: 191 18:27:49 -1046.430926 37.1731 BFGS: 192 18:27:50 -1050.296045 36.5266 BFGS: 193 18:27:50 -1054.115116 35.8835 BFGS: 194 18:27:50 -1057.886468 35.2442 BFGS: 195 18:27:50 -1061.608748 34.6090 BFGS: 196 18:27:50 -1065.280176 33.9780 BFGS: 197 18:27:50 -1068.898965 33.3516 BFGS: 198 18:27:50 -1072.463004 32.7300 BFGS: 199 18:27:50 -1075.970054 32.1134 BFGS: 200 18:27:50 -1079.417633 31.5020 BFGS: 201 18:27:50 -1082.803125 30.8959 BFGS: 202 18:27:50 -1086.123750 30.2955 BFGS: 203 18:27:50 -1089.376639 29.7009 BFGS: 204 18:27:50 -1092.558839 29.1124 BFGS: 205 18:27:50 -1095.667366 28.5303 BFGS: 206 18:27:50 -1098.699221 27.9550 BFGS: 207 18:27:50 -1101.651432 27.3869 BFGS: 208 18:27:50 -1104.521102 26.8268 BFGS: 209 18:27:50 -1107.307886 26.2788 BFGS: 210 18:27:50 -1110.005960 25.7371 BFGS: 211 18:27:50 -1112.613405 25.2060 BFGS: 212 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BFGS: 563 18:28:08 -1277.151649 19.3716 BFGS: 564 18:28:08 -1278.367223 19.9997 BFGS: 565 18:28:08 -1279.582821 20.4669 BFGS: 566 18:28:08 -1280.886103 20.7165 BFGS: 567 18:28:08 -1282.469157 20.6365 BFGS: 568 18:28:08 -1284.956074 19.8024 BFGS: 569 18:28:08 -1287.039264 18.8203 BFGS: 570 18:28:08 -1289.242457 17.0023 BFGS: 571 18:28:08 -1291.327443 16.1001 BFGS: 572 18:28:08 -1293.147634 15.1031 BFGS: 573 18:28:08 -1294.545115 14.4006 BFGS: 574 18:28:08 -1295.756810 13.8554 BFGS: 575 18:28:08 -1296.865186 13.3999 BFGS: 576 18:28:08 -1297.903535 13.0057 BFGS: 577 18:28:08 -1298.889697 12.6554 BFGS: 578 18:28:08 -1299.834525 12.3382 BFGS: 579 18:28:08 -1300.745255 12.0445 BFGS: 580 18:28:09 -1301.625425 11.7753 BFGS: 581 18:28:09 -1302.481359 11.5227 BFGS: 582 18:28:09 -1303.315148 11.3088 BFGS: 583 18:28:09 -1304.129318 11.1698 BFGS: 584 18:28:09 -1304.925653 11.0321 BFGS: 585 18:28:09 -1305.705739 10.8956 BFGS: 586 18:28:09 -1306.470843 10.7604 BFGS: 587 18:28:09 -1307.222053 10.6264 BFGS: 588 18:28:09 -1307.960273 10.4935 BFGS: 589 18:28:09 -1308.686279 10.3617 BFGS: 590 18:28:09 -1309.400723 10.2311 BFGS: 591 18:28:09 -1310.104167 10.1015 BFGS: 592 18:28:09 -1310.797089 9.9729 BFGS: 593 18:28:09 -1311.479896 9.8455 BFGS: 594 18:28:09 -1312.152941 9.7190 BFGS: 595 18:28:09 -1312.816527 9.5937 BFGS: 596 18:28:09 -1313.471205 9.4710 BFGS: 597 18:28:09 -1314.116270 9.3481 BFGS: 598 18:28:09 -1314.752986 9.2259 BFGS: 599 18:28:10 -1315.381003 9.1051 BFGS: 600 18:28:10 -1316.000748 8.9852 BFGS: 601 18:28:10 -1316.612244 8.8667 BFGS: 602 18:28:10 -1317.215703 8.7493 BFGS: 603 18:28:10 -1317.811289 8.6346 BFGS: 604 18:28:10 -1318.398918 8.5200 BFGS: 605 18:28:10 -1318.979293 8.4066 BFGS: 606 18:28:10 -1319.552289 8.2947 BFGS: 607 18:28:10 -1320.118428 8.1858 BFGS: 608 18:28:10 -1320.678487 8.0765 BFGS: 609 18:28:10 -1321.230761 7.9699 BFGS: 610 18:28:10 -1321.777421 7.8672 BFGS: 611 18:28:10 -1322.317412 7.7641 BFGS: 612 18:28:10 -1322.853467 7.6619 BFGS: 613 18:28:10 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639 18:28:12 -1340.331173 6.7299 BFGS: 640 18:28:12 -1341.296270 6.9873 BFGS: 641 18:28:12 -1342.282354 7.2436 BFGS: 642 18:28:12 -1343.284190 7.4937 BFGS: 643 18:28:12 -1344.293652 7.7369 BFGS: 644 18:28:12 -1345.302381 7.9705 BFGS: 645 18:28:12 -1346.301166 8.1925 BFGS: 646 18:28:12 -1347.280234 8.4007 BFGS: 647 18:28:12 -1348.229222 8.5935 BFGS: 648 18:28:12 -1349.121826 8.7643 BFGS: 649 18:28:12 -1349.966080 8.9149 BFGS: 650 18:28:12 -1350.772703 9.0448 BFGS: 651 18:28:12 -1351.551509 9.1537 BFGS: 652 18:28:12 -1352.311317 9.2414 BFGS: 653 18:28:12 -1353.059752 9.3077 BFGS: 654 18:28:12 -1353.803240 9.3523 BFGS: 655 18:28:12 -1354.547087 9.3744 BFGS: 656 18:28:12 -1355.295547 9.3733 BFGS: 657 18:28:13 -1356.051843 9.3479 BFGS: 658 18:28:13 -1356.818123 9.2969 BFGS: 659 18:28:13 -1357.595352 9.2188 BFGS: 660 18:28:13 -1358.383169 9.1121 BFGS: 661 18:28:13 -1359.179721 8.9753 BFGS: 662 18:28:13 -1359.981524 8.8071 BFGS: 663 18:28:13 -1360.783378 8.6062 BFGS: 664 18:28:13 -1361.578403 8.3719 BFGS: 665 18:28:13 -1362.358198 8.1041 BFGS: 666 18:28:13 -1363.113173 7.8032 BFGS: 667 18:28:13 -1363.833010 7.4704 BFGS: 668 18:28:13 -1364.507267 7.1078 BFGS: 669 18:28:13 -1365.126046 6.7184 BFGS: 670 18:28:13 -1365.680719 6.3061 BFGS: 671 18:28:13 -1366.164648 5.8759 BFGS: 672 18:28:13 -1366.573914 5.4339 BFGS: 673 18:28:13 -1366.908073 4.9874 BFGS: 674 18:28:13 -1367.170982 4.5457 BFGS: 675 18:28:14 -1367.371823 4.1209 BFGS: 676 18:28:14 -1367.526241 3.7288 BFGS: 677 18:28:14 -1367.656516 3.3908 BFGS: 678 18:28:14 -1367.786947 3.2089 BFGS: 679 18:28:14 -1367.934305 3.0464 BFGS: 680 18:28:14 -1368.104146 2.9387 BFGS: 681 18:28:14 -1368.293423 3.0489 BFGS: 682 18:28:14 -1368.493243 3.3338 BFGS: 683 18:28:14 -1368.691751 3.8380 BFGS: 684 18:28:14 -1368.870946 4.5730 BFGS: 685 18:28:14 -1368.999851 5.0335 BFGS: 686 18:28:14 -1369.202803 5.5138 BFGS: 687 18:28:14 -1369.391944 5.4322 BFGS: 688 18:28:14 -1369.583469 5.0176 BFGS: 689 18:28:14 -1369.719179 4.6270 BFGS: 690 18:28:14 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0.8136 BFGS: 742 18:28:17 -1372.255575 0.8025 BFGS: 743 18:28:17 -1372.256233 0.8051 BFGS: 744 18:28:17 -1372.256606 0.8024 BFGS: 745 18:28:17 -1372.256747 0.7983 BFGS: 746 18:28:17 -1372.256881 0.7878 BFGS: 747 18:28:17 -1372.256893 0.7862 BFGS: 748 18:28:17 -1372.256900 0.7851 BFGS: 749 18:28:17 -1372.256902 0.7854 BFGS: 750 18:28:17 -1372.256903 0.7858 BFGS: 751 18:28:17 -1372.256903 0.7860 BFGS: 752 18:28:17 -1372.256904 0.7863 BFGS: 753 18:28:17 -1372.256904 0.7863 BFGS: 754 18:28:17 -1372.256904 0.7866 BFGS: 755 18:28:17 -1372.256905 0.7869 BFGS: 756 18:28:17 -1372.256908 0.7874 BFGS: 757 18:28:18 -1372.256915 0.7882 BFGS: 758 18:28:18 -1372.256934 0.7895 BFGS: 759 18:28:18 -1372.256981 0.7916 BFGS: 760 18:28:18 -1372.257106 0.7951 BFGS: 761 18:28:18 -1372.257432 0.8007 BFGS: 762 18:28:18 -1372.258284 0.8099 BFGS: 763 18:28:18 -1372.260514 0.8249 BFGS: 764 18:28:18 -1372.266355 0.8494 BFGS: 765 18:28:18 -1372.281602 0.8896 BFGS: 766 18:28:18 -1372.304047 1.0722 BFGS: 767 18:28:18 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5.5485 BFGS: 819 18:28:21 -1375.346128 5.6238 BFGS: 820 18:28:21 -1375.405949 5.6991 BFGS: 821 18:28:21 -1375.465868 5.7745 BFGS: 822 18:28:21 -1375.528937 5.8575 BFGS: 823 18:28:21 -1375.589528 5.9332 BFGS: 824 18:28:21 -1375.649795 6.0089 BFGS: 825 18:28:21 -1375.710011 6.0845 BFGS: 826 18:28:21 -1375.770263 6.1602 BFGS: 827 18:28:21 -1375.830578 6.2360 BFGS: 828 18:28:21 -1375.890964 6.3117 BFGS: 829 18:28:21 -1375.951428 6.3875 BFGS: 830 18:28:21 -1376.012190 6.4634 BFGS: 831 18:28:21 -1376.074377 6.5466 BFGS: 832 18:28:21 -1376.135325 6.6222 BFGS: 833 18:28:21 -1376.196369 6.6983 BFGS: 834 18:28:21 -1376.257483 6.7743 BFGS: 835 18:28:21 -1376.318696 6.8502 BFGS: 836 18:28:22 -1376.380028 6.9262 BFGS: 837 18:28:22 -1376.445779 7.0119 BFGS: 838 18:28:22 -1376.507580 7.0868 BFGS: 839 18:28:22 -1376.569459 7.1632 BFGS: 840 18:28:22 -1376.631352 7.2395 BFGS: 841 18:28:22 -1376.693356 7.3158 BFGS: 842 18:28:22 -1376.755479 7.3922 BFGS: 843 18:28:22 -1376.817732 7.4686 BFGS: 844 18:28:22 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-2445.844287 25.0067 BFGS: 1873 18:29:30 -2449.640353 25.9103 BFGS: 1874 18:29:30 -2453.414548 26.7397 BFGS: 1875 18:29:30 -2457.162350 27.5185 BFGS: 1876 18:29:31 -2460.881502 28.2465 BFGS: 1877 18:29:31 -2464.564935 28.9311 BFGS: 1878 18:29:31 -2468.217445 29.5783 BFGS: 1879 18:29:31 -2471.836188 30.1898 BFGS: 1880 18:29:31 -2475.429939 30.7694 BFGS: 1881 18:29:31 -2479.002087 31.3178 BFGS: 1882 18:29:31 -2482.568809 31.8430 BFGS: 1883 18:29:31 -2486.140114 32.3288 BFGS: 1884 18:29:31 -2489.747875 32.7870 BFGS: 1885 18:29:32 -2493.422639 33.2102 BFGS: 1886 18:29:32 -2497.218014 33.5923 BFGS: 1887 18:29:32 -2501.201648 33.9223 BFGS: 1888 18:29:32 -2505.488874 34.1703 BFGS: 1889 18:29:32 -2509.635876 34.2941 BFGS: 1890 18:29:32 -2512.943373 34.2666 BFGS: 1891 18:29:32 -2515.706422 34.1444 BFGS: 1892 18:29:32 -2518.071484 33.9598 BFGS: 1893 18:29:32 -2520.134007 33.7381 BFGS: 1894 18:29:32 -2521.963164 33.4970 BFGS: 1895 18:29:33 -2523.607862 33.2475 BFGS: 1896 18:29:33 -2525.103114 32.9961 BFGS: 1897 18:29:33 -2526.477189 32.7470 BFGS: 1898 18:29:33 -2527.750560 32.5023 BFGS: 1899 18:29:33 -2528.940182 32.2642 BFGS: 1900 18:29:33 -2530.056290 32.0307 BFGS: 1901 18:29:33 -2531.112153 31.8064 BFGS: 1902 18:29:33 -2532.113209 31.5902 BFGS: 1903 18:29:33 -2533.069776 31.3759 BFGS: 1904 18:29:34 -2533.984363 31.1675 BFGS: 1905 18:29:34 -2534.862953 30.9644 BFGS: 1906 18:29:34 -2535.706740 30.7652 BFGS: 1907 18:29:34 -2536.521143 30.5712 BFGS: 1908 18:29:34 -2537.308274 30.3853 BFGS: 1909 18:29:34 -2538.067699 30.1975 BFGS: 1910 18:29:34 -2538.803436 30.0149 BFGS: 1911 18:29:34 -2539.515695 29.8341 BFGS: 1912 18:29:34 -2540.207219 29.6561 BFGS: 1913 18:29:34 -2540.878266 29.4802 BFGS: 1914 18:29:35 -2541.530365 29.3142 BFGS: 1915 18:29:35 -2542.162549 29.1409 BFGS: 1916 18:29:35 -2542.778275 28.9710 BFGS: 1917 18:29:35 -2543.375646 28.8009 BFGS: 1918 18:29:35 -2543.957677 28.6345 BFGS: 1919 18:29:35 -2544.523221 28.4686 BFGS: 1920 18:29:35 -2545.073343 28.3041 BFGS: 1921 18:29:35 -2545.608254 28.1407 BFGS: 1922 18:29:35 -2546.128176 27.9803 BFGS: 1923 18:29:35 -2546.633104 27.8196 BFGS: 1924 18:29:36 -2547.123286 27.6601 BFGS: 1925 18:29:36 -2547.599799 27.5007 BFGS: 1926 18:29:36 -2548.063257 27.3419 BFGS: 1927 18:29:36 -2548.511914 27.1846 BFGS: 1928 18:29:36 -2548.947335 27.0278 BFGS: 1929 18:29:36 -2549.369974 26.8712 BFGS: 1930 18:29:36 -2549.779839 26.7151 BFGS: 1931 18:29:36 -2550.176955 26.5652 BFGS: 1932 18:29:36 -2550.561988 26.4102 BFGS: 1933 18:29:37 -2550.934248 26.2565 BFGS: 1934 18:29:37 -2551.294356 26.1026 BFGS: 1935 18:29:37 -2551.641989 25.9502 BFGS: 1936 18:29:37 -2551.977704 25.7982 BFGS: 1937 18:29:37 -2552.301606 25.6473 BFGS: 1938 18:29:37 -2552.613862 25.4971 BFGS: 1939 18:29:37 -2552.914643 25.3479 BFGS: 1940 18:29:37 -2553.204132 25.1997 BFGS: 1941 18:29:37 -2553.482526 25.0525 BFGS: 1942 18:29:37 -2553.750125 24.9064 BFGS: 1943 18:29:38 -2554.006618 24.7608 BFGS: 1944 18:29:38 -2554.254298 24.6174 BFGS: 1945 18:29:38 -2554.491326 24.4759 BFGS: 1946 18:29:38 -2554.718349 24.3361 BFGS: 1947 18:29:38 -2554.935986 24.1963 BFGS: 1948 18:29:38 -2555.144364 24.0582 BFGS: 1949 18:29:38 -2555.343592 23.9211 BFGS: 1950 18:29:38 -2555.534381 23.7862 BFGS: 1951 18:29:38 -2555.716543 23.6524 BFGS: 1952 18:29:39 -2555.890579 23.5203 BFGS: 1953 18:29:39 -2556.056723 23.3891 BFGS: 1954 18:29:39 -2556.215372 23.2581 BFGS: 1955 18:29:39 -2556.366843 23.1316 BFGS: 1956 18:29:39 -2556.511316 23.0059 BFGS: 1957 18:29:39 -2556.649351 22.8809 BFGS: 1958 18:29:39 -2556.781226 22.7578 BFGS: 1959 18:29:39 -2556.907495 22.6352 BFGS: 1960 18:29:39 -2557.028121 22.5141 BFGS: 1961 18:29:39 -2557.143766 22.3940 BFGS: 1962 18:29:40 -2557.254788 22.2751 BFGS: 1963 18:29:40 -2557.361591 22.1565 BFGS: 1964 18:29:40 -2557.464608 22.0389 BFGS: 1965 18:29:40 -2557.564261 21.9212 BFGS: 1966 18:29:40 -2557.661005 21.8038 BFGS: 1967 18:29:40 -2557.755282 21.6859 BFGS: 1968 18:29:40 -2557.847562 21.5676 BFGS: 1969 18:29:40 -2557.938599 21.4467 BFGS: 1970 18:29:40 -2558.028256 21.3259 BFGS: 1971 18:29:40 -2558.117418 21.2033 BFGS: 1972 18:29:41 -2558.206485 21.0774 BFGS: 1973 18:29:41 -2558.295891 20.9485 BFGS: 1974 18:29:41 -2558.386026 20.8152 BFGS: 1975 18:29:41 -2558.477284 20.6776 BFGS: 1976 18:29:41 -2558.569982 20.5342 BFGS: 1977 18:29:41 -2558.664420 20.3851 BFGS: 1978 18:29:41 -2558.760796 20.2284 BFGS: 1979 18:29:41 -2558.859288 20.0645 BFGS: 1980 18:29:41 -2558.960550 19.8913 BFGS: 1981 18:29:42 -2559.063501 19.7082 BFGS: 1982 18:29:42 -2559.168101 19.5198 BFGS: 1983 18:29:42 -2559.274673 19.3167 BFGS: 1984 18:29:42 -2559.383556 19.0994 BFGS: 1985 18:29:42 -2559.495015 18.8735 BFGS: 1986 18:29:42 -2559.609001 18.6319 BFGS: 1987 18:29:42 -2559.726070 18.3825 BFGS: 1988 18:29:42 -2559.846634 18.1155 BFGS: 1989 18:29:42 -2559.971296 17.8425 BFGS: 1990 18:29:42 -2560.100511 17.5525 BFGS: 1991 18:29:43 -2560.236444 17.2564 BFGS: 1992 18:29:43 -2560.380333 16.9425 BFGS: 1993 18:29:43 -2560.534706 16.6280 BFGS: 1994 18:29:43 -2560.701574 16.2918 BFGS: 1995 18:29:43 -2560.882820 15.9632 BFGS: 1996 18:29:43 -2561.080111 15.6080 BFGS: 1997 18:29:43 -2561.300550 15.2684 BFGS: 1998 18:29:43 -2561.543485 14.8980 BFGS: 1999 18:29:43 -2561.817545 14.5519 BFGS: 2000 18:29:43 -2562.115134 14.1733 BFGS: 2001 18:29:44 -2562.456034 13.8466 BFGS: 2002 18:29:44 -2562.833132 13.4746 BFGS: 2003 18:29:44 -2563.266167 13.1641 BFGS: 2004 18:29:44 -2563.753847 12.8160 BFGS: 2005 18:29:44 -2564.316227 12.5399 BFGS: 2006 18:29:44 -2564.951466 12.2508 BFGS: 2007 18:29:44 -2565.704657 12.0737 BFGS: 2008 18:29:44 -2566.578162 11.9296 BFGS: 2009 18:29:44 -2567.644025 12.0379 BFGS: 2010 18:29:44 -2568.915423 12.4660 BFGS: 2011 18:29:45 -2570.052761 13.4919 BFGS: 2012 18:29:45 -2571.061541 14.6236 BFGS: 2013 18:29:45 -2571.990607 15.8765 BFGS: 2014 18:29:45 -2572.581601 16.5678 BFGS: 2015 18:29:45 -2572.934795 17.2734 BFGS: 2016 18:29:45 -2573.007761 17.2738 BFGS: 2017 18:29:45 -2573.048177 17.3999 BFGS: 2018 18:29:45 -2573.086007 17.2679 BFGS: 2019 18:29:45 -2573.109701 17.2524 BFGS: 2020 18:29:45 -2573.126874 17.1500 BFGS: 2021 18:29:46 -2573.138151 17.0717 BFGS: 2022 18:29:46 -2573.144847 16.9832 BFGS: 2023 18:29:46 -2573.148777 16.9124 BFGS: 2024 18:29:46 -2573.151356 16.8516 BFGS: 2025 18:29:46 -2573.153488 16.8021 BFGS: 2026 18:29:46 -2573.155432 16.7585 BFGS: 2027 18:29:46 -2573.156673 16.7500 BFGS: 2028 18:29:46 -2573.157395 16.7558 BFGS: 2029 18:29:46 -2573.157764 16.7611 BFGS: 2030 18:29:46 -2573.158040 16.7584 BFGS: 2031 18:29:47 -2573.158261 16.7453 BFGS: 2032 18:29:47 -2573.158485 16.7169 BFGS: 2033 18:29:47 -2573.158600 16.6940 BFGS: 2034 18:29:47 -2573.158655 16.6802 BFGS: 2035 18:29:47 -2573.158679 16.6733 BFGS: 2036 18:29:47 -2573.158689 16.6695 BFGS: 2037 18:29:47 -2573.158693 16.6677 BFGS: 2038 18:29:47 -2573.158694 16.6665 BFGS: 2039 18:29:47 -2573.158695 16.6660 BFGS: 2040 18:29:47 -2573.158695 16.6653 BFGS: 2041 18:29:48 -2573.158696 16.6651 BFGS: 2042 18:29:48 -2573.158697 16.6642 BFGS: 2043 18:29:48 -2573.158701 16.6631 BFGS: 2044 18:29:48 -2573.158713 16.6611 BFGS: 2045 18:29:48 -2573.158741 16.6579 BFGS: 2046 18:29:48 -2573.158817 16.6527 BFGS: 2047 18:29:48 -2573.159015 16.6443 BFGS: 2048 18:29:48 -2573.159532 16.6307 BFGS: 2049 18:29:48 -2573.160887 16.6084 BFGS: 2050 18:29:48 -2573.164431 16.5717 BFGS: 2051 18:29:49 -2573.173697 16.5111 BFGS: 2052 18:29:49 -2573.197923 16.4094 BFGS: 2053 18:29:49 -2573.261236 16.2449 BFGS: 2054 18:29:49 -2573.422606 15.9529 BFGS: 2055 18:29:49 -2573.769596 15.5341 BFGS: 2056 18:29:49 -2574.214656 15.1675 BFGS: 2057 18:29:49 -2574.758542 14.8283 BFGS: 2058 18:29:49 -2575.382594 14.5092 BFGS: 2059 18:29:49 -2576.072268 14.2034 BFGS: 2060 18:29:50 -2576.796984 13.9199 BFGS: 2061 18:29:50 -2577.574817 13.6353 BFGS: 2062 18:29:50 -2578.399956 13.3472 BFGS: 2063 18:29:50 -2579.261286 13.0632 BFGS: 2064 18:29:50 -2580.125320 12.7873 BFGS: 2065 18:29:50 -2581.014034 12.5102 BFGS: 2066 18:29:50 -2581.924634 12.2308 BFGS: 2067 18:29:50 -2582.853850 11.9463 BFGS: 2068 18:29:50 -2583.777198 11.6719 BFGS: 2069 18:29:50 -2584.754629 11.3689 BFGS: 2070 18:29:51 -2585.753946 11.0544 BFGS: 2071 18:29:51 -2586.741269 10.7515 BFGS: 2072 18:29:51 -2587.735479 10.4307 BFGS: 2073 18:29:51 -2588.759136 10.1044 BFGS: 2074 18:29:51 -2589.763789 9.7643 BFGS: 2075 18:29:51 -2590.778115 9.4618 BFGS: 2076 18:29:51 -2591.815372 9.2074 BFGS: 2077 18:29:51 -2592.859492 8.9314 BFGS: 2078 18:29:51 -2593.906460 8.6339 BFGS: 2079 18:29:51 -2594.927232 8.3204 BFGS: 2080 18:29:52 -2595.968579 7.9764 BFGS: 2081 18:29:52 -2596.996554 7.6096 BFGS: 2082 18:29:52 -2598.027887 7.2084 BFGS: 2083 18:29:52 -2599.044467 6.7813 BFGS: 2084 18:29:52 -2600.031834 6.3141 BFGS: 2085 18:29:52 -2601.005515 5.7937 BFGS: 2086 18:29:52 -2601.964089 5.2034 BFGS: 2087 18:29:52 -2602.843660 4.5605 BFGS: 2088 18:29:52 -2603.704847 3.7820 BFGS: 2089 18:29:52 -2604.467179 2.8405 BFGS: 2090 18:29:53 -2605.037917 1.6379 BFGS: 2091 18:29:53 -2605.233614 0.4752 BFGS: 2092 18:29:53 -2605.239157 0.3285 BFGS: 2093 18:29:53 -2605.253334 0.1742 BFGS: 2094 18:29:53 -2605.255049 0.0685 BFGS: 2095 18:29:53 -2605.255455 0.0169 BFGS: 2096 18:29:53 -2605.255481 0.0039 BFGS: 2097 18:29:53 -2605.255482 0.0010 BFGS: 2098 18:29:53 -2605.255482 0.0001 BFGS: 2099 18:29:54 -2605.255482 0.0001 BFGS: 2100 18:29:54 -2605.255482 0.0000 BFGS: 2101 18:29:54 -2605.255482 0.0000 BFGS: 2102 18:29:54 -2605.255482 0.0000 BFGS: 2103 18:29:54 -2605.255482 0.0000 BFGS: 2104 18:29:54 -2605.255482 0.0000 Minimization converged after 2104 steps. Maximum force component: 2.454868036450106e-09 eV/Angstrom Maximum stress component: 7.557214276175888e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.88525424e-01 2.50000000e-01 1.25000000e-01] [9.11474576e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 8.85254238e-02 3.75000000e-01] [7.50000000e-01 4.11474576e-01 8.75000000e-01] [4.11474576e-01 2.50000000e-01 1.25000000e-01] [8.85254238e-02 2.50000000e-01 6.25000000e-01] [2.50000000e-01 4.11474576e-01 8.75000000e-01] [2.50000000e-01 8.85254238e-02 3.75000000e-01] [8.85254238e-02 7.50000000e-01 6.25000000e-01] [4.11474576e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 5.88525424e-01 8.75000000e-01] [2.50000000e-01 9.11474576e-01 3.75000000e-01] [9.11474576e-01 7.50000000e-01 6.25000000e-01] [5.88525424e-01 7.50000000e-01 1.25000000e-01] [7.50000000e-01 9.11474576e-01 3.75000000e-01] [7.50000000e-01 5.88525424e-01 8.75000000e-01] [2.84198064e-01 2.84198064e-01 0.00000000e+00] [2.15801936e-01 2.15801936e-01 5.00000000e-01] [7.15801936e-01 7.84198064e-01 2.50000000e-01] [7.84198064e-01 7.15801936e-01 7.50000000e-01] [2.15801936e-01 2.84198064e-01 7.50000000e-01] [2.84198064e-01 2.15801936e-01 2.50000000e-01] [7.84198064e-01 7.84198064e-01 5.00000000e-01] [7.15801936e-01 7.15801936e-01 1.37911796e-31] [7.15801936e-01 2.15801936e-01 2.50000000e-01] [7.84198064e-01 2.84198064e-01 7.50000000e-01] [2.84198064e-01 7.15801936e-01 4.03465359e-31] [2.15801936e-01 7.84198064e-01 5.00000000e-01] [7.84198064e-01 2.15801936e-01 5.00000000e-01] [7.15801936e-01 2.84198064e-01 0.00000000e+00] [2.15801936e-01 7.15801936e-01 7.50000000e-01] [2.84198064e-01 7.84198064e-01 2.50000000e-01] [1.00000000e+00 2.84958614e-01 4.01055737e-01] [5.00000000e-01 2.15041386e-01 9.01055737e-01] [7.15041386e-01 5.00000000e-01 6.51055737e-01] [7.84958614e-01 0.00000000e+00 1.51055737e-01] [5.00000000e-01 2.84958614e-01 3.48944263e-01] [1.00000000e+00 2.15041386e-01 8.48944263e-01] [7.84958614e-01 5.00000000e-01 9.89442627e-02] [7.15041386e-01 0.00000000e+00 5.98944263e-01] [2.84958614e-01 1.09773804e-30 5.98944263e-01] [2.15041386e-01 5.00000000e-01 9.89442627e-02] [2.15041386e-01 4.07777394e-31 1.51055737e-01] [2.84958614e-01 5.00000000e-01 6.51055737e-01] [5.00000000e-01 7.84958614e-01 9.01055737e-01] [1.00000000e+00 7.15041386e-01 4.01055737e-01] [1.00000000e+00 7.84958614e-01 8.48944263e-01] [5.00000000e-01 7.15041386e-01 3.48944263e-01] [1.00000000e+00 6.51986020e-01 6.84102779e-01] [5.00000000e-01 8.48013980e-01 1.84102779e-01] [3.48013980e-01 5.00000000e-01 9.34102779e-01] [1.51986020e-01 1.04091395e-30 4.34102779e-01] [5.00000000e-01 6.51986020e-01 6.58972212e-02] [1.00000000e+00 8.48013980e-01 5.65897221e-01] [1.51986020e-01 5.00000000e-01 8.15897221e-01] [3.48013980e-01 0.00000000e+00 3.15897221e-01] [6.51986020e-01 4.17140454e-31 3.15897221e-01] [8.48013980e-01 5.00000000e-01 8.15897221e-01] [8.48013980e-01 0.00000000e+00 4.34102779e-01] [6.51986020e-01 5.00000000e-01 9.34102779e-01] [5.00000000e-01 1.51986020e-01 1.84102779e-01] [1.00000000e+00 3.48013980e-01 6.84102779e-01] [1.00000000e+00 1.51986020e-01 5.65897221e-01] [5.00000000e-01 3.48013980e-01 6.58972212e-02] [1.04817479e-01 8.47182432e-01 2.29911791e-01] [3.95182521e-01 6.52817568e-01 7.29911791e-01] [1.52817568e-01 6.04817479e-01 4.79911791e-01] [3.47182432e-01 8.95182521e-01 9.79911791e-01] [3.95182521e-01 8.47182432e-01 5.20088209e-01] [1.04817479e-01 6.52817568e-01 2.00882087e-02] [3.47182432e-01 6.04817479e-01 2.70088209e-01] [1.52817568e-01 8.95182521e-01 7.70088209e-01] [8.95182521e-01 6.52817568e-01 2.00882087e-02] [6.04817479e-01 8.47182432e-01 5.20088209e-01] [8.47182432e-01 8.95182521e-01 7.70088209e-01] [6.52817568e-01 6.04817479e-01 2.70088209e-01] [6.04817479e-01 6.52817568e-01 7.29911791e-01] [8.95182521e-01 8.47182432e-01 2.29911791e-01] [6.52817568e-01 8.95182521e-01 9.79911791e-01] [8.47182432e-01 6.04817479e-01 4.79911791e-01] [6.04817479e-01 3.47182432e-01 7.29911791e-01] [8.95182521e-01 1.52817568e-01 2.29911791e-01] [6.52817568e-01 1.04817479e-01 9.79911791e-01] [8.47182432e-01 3.95182521e-01 4.79911791e-01] [8.95182521e-01 3.47182432e-01 2.00882087e-02] [6.04817479e-01 1.52817568e-01 5.20088209e-01] [8.47182432e-01 1.04817479e-01 7.70088209e-01] [6.52817568e-01 3.95182521e-01 2.70088209e-01] [3.95182521e-01 1.52817568e-01 5.20088209e-01] [1.04817479e-01 3.47182432e-01 2.00882087e-02] [3.47182432e-01 3.95182521e-01 2.70088209e-01] [1.52817568e-01 1.04817479e-01 7.70088209e-01] [1.04817479e-01 1.52817568e-01 2.29911791e-01] [3.95182521e-01 3.47182432e-01 7.29911791e-01] [1.52817568e-01 3.95182521e-01 4.79911791e-01] [3.47182432e-01 1.04817479e-01 9.79911791e-01]] cellpar = Cell([[9.544225085280297, -1.2136253231218913e-35, 2.7878178796492508e-36], [2.5745357557887056e-35, 9.544225085280521, 5.1368064600232257e-17], [1.6045616563065283e-34, 1.5052313907617178e-16, 4.2006539388363136]]) forces = [[-2.14465491e-09 6.02325283e-29 -2.65098533e-29] [ 2.14465491e-09 6.02325283e-29 9.50620467e-46] [-3.38807972e-29 -2.14465491e-09 -1.16090422e-26] [-7.52906604e-29 2.14465491e-09 1.15692774e-26] [ 2.14465491e-09 -1.20465057e-28 -2.19137238e-47] [-2.14465491e-09 -6.02325283e-29 -9.50620467e-46] [ 3.01162642e-29 2.14465491e-09 1.15957873e-26] [ 3.01162642e-29 -2.14465491e-09 -1.14897479e-26] [-2.14465491e-09 9.03487925e-29 -2.65098533e-29] [ 2.14465491e-09 6.02325283e-29 -1.32549267e-29] [-8.65842595e-29 -2.14465491e-09 -1.15957873e-26] [ 5.78516401e-45 2.14465491e-09 1.15295127e-26] [ 2.14465491e-09 -1.50581321e-28 -1.84002756e-46] [-2.14465491e-09 -6.02325283e-29 1.32549267e-29] [ 9.03487925e-29 2.14465491e-09 1.16040716e-26] [ 1.50581321e-29 -2.14465491e-09 -1.16222971e-26] [-9.01211449e-11 -9.01211449e-11 -4.85041871e-28] [ 9.01211449e-11 9.01211449e-11 4.08826043e-28] [ 9.01211449e-11 -9.01211449e-11 -5.11551724e-28] [-9.01211449e-11 9.01211449e-11 3.79002457e-28] [ 9.01211449e-11 -9.01211449e-11 -4.32022164e-28] [-9.01211449e-11 9.01211449e-11 4.45277091e-28] [-9.01211449e-11 -9.01211449e-11 -3.79002457e-28] [ 9.01211449e-11 9.01211449e-11 4.85041871e-28] [ 9.01211449e-11 9.01211449e-11 5.57943968e-28] [-9.01211449e-11 -9.01211449e-11 -4.85041871e-28] [-9.01211449e-11 9.01211449e-11 4.32022164e-28] [ 9.01211449e-11 -9.01211449e-11 -4.32022164e-28] [-9.01211449e-11 9.01211449e-11 4.71786944e-28] [ 9.01211449e-11 -9.01211449e-11 -4.85041871e-28] [ 9.01211449e-11 9.01211449e-11 4.32022164e-28] [-9.01211449e-11 -9.01211449e-11 -4.85041871e-28] [-6.02325283e-29 -2.48146321e-10 2.45486804e-09] [ 3.76453302e-29 2.48146321e-10 2.45486804e-09] [ 2.48146321e-10 8.80562818e-26 2.45486804e-09] [-2.48146321e-10 8.81767468e-26 2.45486804e-09] [ 4.51743962e-29 -2.48146321e-10 -2.45486804e-09] [ 9.03487925e-29 2.48146321e-10 -2.45486804e-09] [-2.48146321e-10 -8.79659330e-26 -2.45486804e-09] [ 2.48146321e-10 -8.79659330e-26 -2.45486804e-09] [-2.48146321e-10 -8.79659330e-26 -2.45486804e-09] [ 2.48146321e-10 -8.78755842e-26 -2.45486804e-09] [ 2.48146321e-10 8.79659330e-26 2.45486804e-09] [-2.48146321e-10 8.79358167e-26 2.45486804e-09] [-3.01162642e-29 -2.48146321e-10 2.45486804e-09] [ 3.01162642e-29 2.48146321e-10 2.45486804e-09] [ 3.01162642e-29 -2.48146321e-10 -2.45486804e-09] [ 1.12935991e-28 2.48146321e-10 -2.45486804e-09] [ 1.20465057e-28 3.34540594e-10 8.68492098e-10] [ 5.27034623e-29 -3.34540594e-10 8.68492098e-10] [-3.34540594e-10 3.11811386e-26 8.68492098e-10] [ 3.34540594e-10 3.10004410e-26 8.68492098e-10] [-7.52906604e-29 3.34540594e-10 -8.68492098e-10] [ 6.02325283e-29 -3.34540594e-10 -8.68492098e-10] [ 3.34540594e-10 -3.10606736e-26 -8.68492098e-10] [-3.34540594e-10 -3.10004410e-26 -8.68492098e-10] [ 3.34540594e-10 -3.11209061e-26 -8.68492098e-10] [-3.34540594e-10 -3.11811386e-26 -8.68492098e-10] [-3.34540594e-10 3.11209061e-26 8.68492098e-10] [ 3.34540594e-10 3.12413712e-26 8.68492098e-10] [ 5.27034623e-29 3.34540594e-10 8.68492098e-10] [ 3.22721590e-44 -3.34540594e-10 8.68492098e-10] [-6.02325283e-29 3.34540594e-10 -8.68492098e-10] [-3.01162642e-29 -3.34540594e-10 -8.68492098e-10] [-1.62824083e-09 1.34841163e-09 4.42025607e-11] [ 1.62824083e-09 -1.34841163e-09 4.42025607e-11] [-1.34841163e-09 -1.62824083e-09 4.42025607e-11] [ 1.34841163e-09 1.62824083e-09 4.42025607e-11] [ 1.62824083e-09 1.34841163e-09 -4.42025607e-11] [-1.62824083e-09 -1.34841163e-09 -4.42025607e-11] [ 1.34841163e-09 -1.62824083e-09 -4.42025607e-11] [-1.34841163e-09 1.62824083e-09 -4.42025607e-11] [ 1.62824083e-09 -1.34841163e-09 -4.42025607e-11] [-1.62824083e-09 1.34841163e-09 -4.42025607e-11] [ 1.34841163e-09 1.62824083e-09 -4.42025607e-11] [-1.34841163e-09 -1.62824083e-09 -4.42025607e-11] [-1.62824083e-09 -1.34841163e-09 4.42025607e-11] [ 1.62824083e-09 1.34841163e-09 4.42025607e-11] [-1.34841163e-09 1.62824083e-09 4.42025607e-11] [ 1.34841163e-09 -1.62824083e-09 4.42025607e-11] [-1.62824083e-09 1.34841163e-09 4.42025607e-11] [ 1.62824083e-09 -1.34841163e-09 4.42025607e-11] [-1.34841163e-09 -1.62824083e-09 4.42025607e-11] [ 1.34841163e-09 1.62824083e-09 4.42025607e-11] [ 1.62824083e-09 1.34841163e-09 -4.42025607e-11] [-1.62824083e-09 -1.34841163e-09 -4.42025607e-11] [ 1.34841163e-09 -1.62824083e-09 -4.42025607e-11] [-1.34841163e-09 1.62824083e-09 -4.42025607e-11] [ 1.62824083e-09 -1.34841163e-09 -4.42025607e-11] [-1.62824083e-09 1.34841163e-09 -4.42025607e-11] [ 1.34841163e-09 1.62824083e-09 -4.42025607e-11] [-1.34841163e-09 -1.62824083e-09 -4.42025607e-11] [-1.62824083e-09 -1.34841163e-09 4.42025607e-11] [ 1.62824083e-09 1.34841163e-09 4.42025607e-11] [-1.34841163e-09 1.62824083e-09 4.42025607e-11] [ 1.34841163e-09 -1.62824083e-09 4.42025607e-11]] stress = [-2.50032858e-11 -2.50032858e-11 7.55721428e-11 -1.48588511e-26 1.51425572e-45 -2.55594175e-61] energy per atom = -27.13807793548119 =============================================== 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. Successfully added property instance for parameter set 1