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 14:26:45 -382.927154 23.035897 BFGS: 1 14:26:45 -423.638353 20.365689 BFGS: 2 14:26:45 -464.585776 18.336553 BFGS: 3 14:26:45 -499.133195 17.554528 BFGS: 4 14:26:45 -526.871978 15.716805 BFGS: 5 14:26:45 -551.704408 14.434303 BFGS: 6 14:26:45 -571.855103 12.530987 BFGS: 7 14:26:45 -589.058596 10.563844 BFGS: 8 14:26:45 -603.725811 8.672206 BFGS: 9 14:26:45 -615.531577 6.163047 BFGS: 10 14:26:46 -625.473441 4.548257 BFGS: 11 14:26:46 -632.077725 3.290342 BFGS: 12 14:26:46 -635.593538 2.770711 BFGS: 13 14:26:46 -637.667342 3.125130 BFGS: 14 14:26:46 -639.112703 3.546396 BFGS: 15 14:26:46 -640.335063 3.866922 BFGS: 16 14:26:46 -641.496689 4.126457 BFGS: 17 14:26:46 -642.657436 4.348648 BFGS: 18 14:26:46 -643.837343 4.547177 BFGS: 19 14:26:46 -645.041336 4.730166 BFGS: 20 14:26:47 -646.268449 4.902610 BFGS: 21 14:26:47 -647.515481 5.067636 BFGS: 22 14:26:47 -648.778608 5.227191 BFGS: 23 14:26:48 -650.054119 5.382423 BFGS: 24 14:26:48 -651.338613 5.533949 BFGS: 25 14:26:49 -652.630688 5.680248 BFGS: 26 14:26:49 -653.929202 5.826086 BFGS: 27 14:26:49 -655.225288 5.968428 BFGS: 28 14:26:50 -656.515423 6.107160 BFGS: 29 14:26:50 -657.795860 6.242100 BFGS: 30 14:26:50 -659.064204 6.373012 BFGS: 31 14:26:51 -660.315835 6.499966 BFGS: 32 14:26:51 -661.546131 6.622207 BFGS: 33 14:26:52 -662.752314 6.739776 BFGS: 34 14:26:52 -663.935470 6.851794 BFGS: 35 14:26:53 -665.091181 6.956220 BFGS: 36 14:26:53 -666.218003 7.056119 BFGS: 37 14:26:54 -667.316664 7.148796 BFGS: 38 14:26:54 -668.394018 7.233976 BFGS: 39 14:26:55 -669.448339 7.316488 BFGS: 40 14:26:55 -670.479269 7.384375 BFGS: 41 14:26:56 -671.493869 7.445076 BFGS: 42 14:26:56 -672.495337 7.493025 BFGS: 43 14:26:56 -673.489278 7.529967 BFGS: 44 14:26:57 -674.481653 7.556863 BFGS: 45 14:26:57 -675.479245 7.573941 BFGS: 46 14:26:57 -676.488221 7.589093 BFGS: 47 14:26:58 -677.512584 7.588279 BFGS: 48 14:26:58 -678.559455 7.580274 BFGS: 49 14:26:58 -679.633637 7.566204 BFGS: 50 14:26:59 -680.738970 7.547112 BFGS: 51 14:26:59 -681.878381 7.523901 BFGS: 52 14:27:00 -683.054005 7.497307 BFGS: 53 14:27:00 -684.267334 7.467911 BFGS: 54 14:27:00 -685.519324 7.436155 BFGS: 55 14:27:01 -686.810379 7.427541 BFGS: 56 14:27:01 -688.140392 7.502205 BFGS: 57 14:27:02 -689.506621 7.577394 BFGS: 58 14:27:02 -690.900829 7.652685 BFGS: 59 14:27:03 -693.587816 7.768124 BFGS: 60 14:27:03 -696.506805 7.818331 BFGS: 61 14:27:03 -700.049935 7.839725 BFGS: 62 14:27:04 -704.248342 7.829064 BFGS: 63 14:27:04 -708.897858 7.793343 BFGS: 64 14:27:04 -714.049736 7.737856 BFGS: 65 14:27:05 -719.753510 7.765605 BFGS: 66 14:27:05 -726.046836 7.955265 BFGS: 67 14:27:05 -732.955799 8.151916 BFGS: 68 14:27:06 -740.492754 8.558783 BFGS: 69 14:27:07 -748.652533 9.084851 BFGS: 70 14:27:08 -757.403930 9.527871 BFGS: 71 14:27:08 -766.697142 9.829584 BFGS: 72 14:27:09 -776.469006 9.909854 BFGS: 73 14:27:09 -786.734851 9.662024 BFGS: 74 14:27:09 -796.310176 8.962326 BFGS: 75 14:27:10 -803.308383 8.643880 BFGS: 76 14:27:10 -808.115091 8.432895 BFGS: 77 14:27:11 -811.671943 8.236936 BFGS: 78 14:27:11 -814.534517 8.059535 BFGS: 79 14:27:11 -816.985899 7.897221 BFGS: 80 14:27:12 -819.177276 7.751306 BFGS: 81 14:27:12 -821.193580 7.622069 BFGS: 82 14:27:12 -823.072416 7.509798 BFGS: 83 14:27:13 -824.864360 7.452915 BFGS: 84 14:27:13 -826.581810 7.392763 BFGS: 85 14:27:13 -828.238249 7.329905 BFGS: 86 14:27:14 -829.839493 7.263383 BFGS: 87 14:27:14 -831.400451 7.194612 BFGS: 88 14:27:14 -832.919368 7.123351 BFGS: 89 14:27:15 -834.400612 7.050053 BFGS: 90 14:27:15 -835.847007 6.975107 BFGS: 91 14:27:15 -837.261175 6.898929 BFGS: 92 14:27:15 -838.645517 6.821933 BFGS: 93 14:27:15 -840.002334 6.744521 BFGS: 94 14:27:16 -841.334468 6.670264 BFGS: 95 14:27:16 -842.639271 6.593202 BFGS: 96 14:27:16 -843.925947 6.517018 BFGS: 97 14:27:16 -845.193833 6.446424 BFGS: 98 14:27:17 -846.440822 6.372343 BFGS: 99 14:27:17 -847.676555 6.304066 BFGS: 100 14:27:17 -848.899572 6.250331 BFGS: 101 14:27:18 -850.110809 6.214881 BFGS: 102 14:27:18 -851.313558 6.182324 BFGS: 103 14:27:18 -852.508272 6.152630 BFGS: 104 14:27:19 -853.696607 6.125696 BFGS: 105 14:27:19 -854.879632 6.101447 BFGS: 106 14:27:19 -856.058529 6.079792 BFGS: 107 14:27:20 -857.234281 6.060640 BFGS: 108 14:27:20 -858.408023 6.044068 BFGS: 109 14:27:20 -859.577486 6.030106 BFGS: 110 14:27:21 -860.750387 6.017973 BFGS: 111 14:27:21 -861.915825 6.008035 BFGS: 112 14:27:21 -863.075631 6.000010 BFGS: 113 14:27:21 -864.229620 5.993878 BFGS: 114 14:27:21 -865.378994 5.989449 BFGS: 115 14:27:22 -866.524115 5.986635 BFGS: 116 14:27:22 -867.665823 5.985290 BFGS: 117 14:27:22 -868.804820 5.987933 BFGS: 118 14:27:22 -869.942288 5.988757 BFGS: 119 14:27:23 -871.077694 5.991003 BFGS: 120 14:27:23 -872.213113 5.994370 BFGS: 121 14:27:23 -873.348585 5.999048 BFGS: 122 14:27:23 -874.488429 6.004048 BFGS: 123 14:27:24 -875.631049 6.009722 BFGS: 124 14:27:24 -876.780245 6.015699 BFGS: 125 14:27:24 -877.935990 6.022331 BFGS: 126 14:27:24 -879.102169 6.029411 BFGS: 127 14:27:25 -880.281252 6.041477 BFGS: 128 14:27:25 -881.486912 6.052618 BFGS: 129 14:27:25 -882.710898 6.062629 BFGS: 130 14:27:25 -883.961870 6.076288 BFGS: 131 14:27:26 -885.250465 6.088460 BFGS: 132 14:27:26 -886.584324 6.102488 BFGS: 133 14:27:26 -887.986317 6.119132 BFGS: 134 14:27:26 -889.480842 6.136827 BFGS: 135 14:27:27 -891.110519 6.157474 BFGS: 136 14:27:27 -892.943178 6.181629 BFGS: 137 14:27:27 -895.078665 6.210125 BFGS: 138 14:27:28 -897.636690 6.243015 BFGS: 139 14:27:28 -900.716608 6.280240 BFGS: 140 14:27:28 -904.438422 6.324475 BFGS: 141 14:27:29 -909.113652 6.784573 BFGS: 142 14:27:29 -915.344982 8.910847 BFGS: 143 14:27:29 -924.182360 10.977478 BFGS: 144 14:27:30 -934.484736 10.596533 BFGS: 145 14:27:30 -942.853983 6.038424 BFGS: 146 14:27:30 -945.387124 5.974739 BFGS: 147 14:27:30 -947.618240 6.034836 BFGS: 148 14:27:30 -949.835753 6.126869 BFGS: 149 14:27:31 -952.022052 6.709882 BFGS: 150 14:27:31 -955.049913 6.415535 BFGS: 151 14:27:31 -958.550842 7.018021 BFGS: 152 14:27:31 -962.799792 6.957476 BFGS: 153 14:27:31 -966.802839 7.221407 BFGS: 154 14:27:32 -970.091017 7.352574 BFGS: 155 14:27:32 -972.712989 7.396802 BFGS: 156 14:27:32 -974.839535 7.395259 BFGS: 157 14:27:32 -976.666369 7.377837 BFGS: 158 14:27:32 -978.305059 7.356190 BFGS: 159 14:27:33 -979.830428 7.336134 BFGS: 160 14:27:33 -981.281071 7.318602 BFGS: 161 14:27:33 -982.687394 7.304820 BFGS: 162 14:27:33 -984.063057 7.293793 BFGS: 163 14:27:34 -985.425627 7.286472 BFGS: 164 14:27:34 -986.778570 7.281136 BFGS: 165 14:27:34 -988.136261 7.279182 BFGS: 166 14:27:35 -989.494706 7.277728 BFGS: 167 14:27:35 -990.883600 7.282981 BFGS: 168 14:27:35 -992.287964 7.286644 BFGS: 169 14:27:36 -993.937199 7.345026 BFGS: 170 14:27:36 -995.489858 7.371098 BFGS: 171 14:27:36 -997.213653 7.401059 BFGS: 172 14:27:36 -999.197014 7.446447 BFGS: 173 14:27:37 -1001.584348 7.506545 BFGS: 174 14:27:37 -1004.569330 7.581714 BFGS: 175 14:27:37 -1008.350522 7.664618 BFGS: 176 14:27:38 -1013.142873 8.552656 BFGS: 177 14:27:38 -1019.250396 9.481782 BFGS: 178 14:27:39 -1026.820780 8.376148 BFGS: 179 14:27:39 -1030.531682 7.471762 BFGS: 180 14:27:39 -1032.043102 7.334057 BFGS: 181 14:27:39 -1033.280918 7.230133 BFGS: 182 14:27:39 -1034.440888 7.131860 BFGS: 183 14:27:40 -1035.556254 7.038158 BFGS: 184 14:27:40 -1036.640497 6.949550 BFGS: 185 14:27:40 -1037.701039 6.866076 BFGS: 186 14:27:40 -1038.742820 6.787406 BFGS: 187 14:27:41 -1039.769121 6.713089 BFGS: 188 14:27:41 -1040.782435 6.645768 BFGS: 189 14:27:41 -1041.784132 6.578802 BFGS: 190 14:27:41 -1042.775634 6.514873 BFGS: 191 14:27:42 -1043.758013 6.453525 BFGS: 192 14:27:42 -1044.732036 6.394444 BFGS: 193 14:27:42 -1045.698282 6.337351 BFGS: 194 14:27:42 -1046.657269 6.281993 BFGS: 195 14:27:43 -1047.609402 6.228157 BFGS: 196 14:27:43 -1048.555047 6.175652 BFGS: 197 14:27:43 -1049.494506 6.124311 BFGS: 198 14:27:43 -1050.428054 6.073987 BFGS: 199 14:27:43 -1051.355931 6.024552 BFGS: 200 14:27:44 -1052.278388 5.979353 BFGS: 201 14:27:44 -1053.196193 5.930771 BFGS: 202 14:27:44 -1054.109455 5.886953 BFGS: 203 14:27:44 -1055.017471 5.839826 BFGS: 204 14:27:44 -1055.921084 5.793050 BFGS: 205 14:27:45 -1056.820147 5.747296 BFGS: 206 14:27:45 -1057.714516 5.701600 BFGS: 207 14:27:45 -1058.604658 5.656028 BFGS: 208 14:27:45 -1059.490369 5.610681 BFGS: 209 14:27:45 -1060.372084 5.567876 BFGS: 210 14:27:45 -1061.249656 5.539858 BFGS: 211 14:27:45 -1062.122802 5.518717 BFGS: 212 14:27:46 -1062.992050 5.497211 BFGS: 213 14:27:46 -1063.853681 5.476321 BFGS: 214 14:27:46 -1064.707050 5.454600 BFGS: 215 14:27:46 -1065.552122 5.435497 BFGS: 216 14:27:46 -1066.389635 5.413833 BFGS: 217 14:27:46 -1067.219301 5.391912 BFGS: 218 14:27:46 -1068.042377 5.375251 BFGS: 219 14:27:47 -1068.856837 5.352967 BFGS: 220 14:27:47 -1069.663950 5.330472 BFGS: 221 14:27:47 -1070.463875 5.307886 BFGS: 222 14:27:47 -1071.257105 5.290462 BFGS: 223 14:27:47 -1072.043282 5.267077 BFGS: 224 14:27:47 -1072.822551 5.244114 BFGS: 225 14:27:47 -1073.595369 5.220938 BFGS: 226 14:27:48 -1074.361715 5.197657 BFGS: 227 14:27:48 -1075.121900 5.176646 BFGS: 228 14:27:48 -1075.876045 5.152967 BFGS: 229 14:27:48 -1076.624249 5.129274 BFGS: 230 14:27:48 -1077.366586 5.105466 BFGS: 231 14:27:48 -1078.103187 5.081561 BFGS: 232 14:27:48 -1078.834272 5.060135 BFGS: 233 14:27:49 -1079.559416 5.035798 BFGS: 234 14:27:49 -1080.279269 5.011688 BFGS: 235 14:27:49 -1080.994120 4.995102 BFGS: 236 14:27:49 -1081.703243 4.971447 BFGS: 237 14:27:49 -1082.407297 4.947094 BFGS: 238 14:27:49 -1083.106689 4.929103 BFGS: 239 14:27:50 -1083.800668 4.905374 BFGS: 240 14:27:50 -1084.490182 4.881296 BFGS: 241 14:27:50 -1085.176252 4.857098 BFGS: 242 14:27:50 -1085.857747 4.832670 BFGS: 243 14:27:50 -1086.534797 4.808273 BFGS: 244 14:27:50 -1087.207563 4.783888 BFGS: 245 14:27:50 -1087.876324 4.759807 BFGS: 246 14:27:51 -1088.541121 4.735613 BFGS: 247 14:27:51 -1089.202023 4.711486 BFGS: 248 14:27:51 -1089.859114 4.687465 BFGS: 249 14:27:51 -1090.512585 4.666108 BFGS: 250 14:27:51 -1091.162935 4.641792 BFGS: 251 14:27:51 -1091.809919 4.618131 BFGS: 252 14:27:52 -1092.453690 4.595283 BFGS: 253 14:27:52 -1093.094783 4.572528 BFGS: 254 14:27:52 -1093.732914 4.549548 BFGS: 255 14:27:52 -1094.368099 4.526965 BFGS: 256 14:27:52 -1095.000591 4.504660 BFGS: 257 14:27:52 -1095.630457 4.482717 BFGS: 258 14:27:53 -1096.257888 4.461149 BFGS: 259 14:27:53 -1096.883078 4.440739 BFGS: 260 14:27:53 -1097.506764 4.420197 BFGS: 261 14:27:53 -1098.128473 4.400157 BFGS: 262 14:27:53 -1098.748385 4.380602 BFGS: 263 14:27:53 -1099.366627 4.361581 BFGS: 264 14:27:53 -1099.983375 4.343124 BFGS: 265 14:27:54 -1100.598776 4.325267 BFGS: 266 14:27:54 -1101.213003 4.308041 BFGS: 267 14:27:54 -1101.826210 4.291478 BFGS: 268 14:27:54 -1102.438570 4.275601 BFGS: 269 14:27:54 -1103.050241 4.260436 BFGS: 270 14:27:54 -1103.661390 4.245998 BFGS: 271 14:27:55 -1104.272174 4.232298 BFGS: 272 14:27:55 -1104.882750 4.219332 BFGS: 273 14:27:55 -1105.493264 4.207075 BFGS: 274 14:27:55 -1106.103843 4.195453 BFGS: 275 14:27:55 -1106.714514 4.184002 BFGS: 276 14:27:55 -1107.325508 4.172832 BFGS: 277 14:27:56 -1107.937060 4.161977 BFGS: 278 14:27:56 -1108.549392 4.151493 BFGS: 279 14:27:56 -1109.162733 4.141423 BFGS: 280 14:27:56 -1109.777304 4.131813 BFGS: 281 14:27:56 -1110.393333 4.122704 BFGS: 282 14:27:56 -1111.011044 4.114140 BFGS: 283 14:27:57 -1111.630737 4.108874 BFGS: 284 14:27:57 -1112.252667 4.102042 BFGS: 285 14:27:57 -1112.876860 4.095951 BFGS: 286 14:27:57 -1113.504632 4.098723 BFGS: 287 14:27:57 -1114.135242 4.102130 BFGS: 288 14:27:57 -1114.770073 4.096926 BFGS: 289 14:27:58 -1115.408296 4.093813 BFGS: 290 14:27:58 -1116.050148 4.091147 BFGS: 291 14:27:58 -1116.695765 4.089592 BFGS: 292 14:27:58 -1117.345489 4.088909 BFGS: 293 14:27:58 -1117.999623 4.089532 BFGS: 294 14:27:58 -1118.658679 4.090978 BFGS: 295 14:27:59 -1119.322535 4.093551 BFGS: 296 14:27:59 -1119.991476 4.097216 BFGS: 297 14:27:59 -1120.665729 4.102059 BFGS: 298 14:27:59 -1121.345753 4.113476 BFGS: 299 14:27:59 -1122.031485 4.121681 BFGS: 300 14:27:59 -1122.723058 4.130029 BFGS: 301 14:27:59 -1123.420960 4.140104 BFGS: 302 14:28:00 -1124.125418 4.151394 BFGS: 303 14:28:00 -1124.836655 4.164178 BFGS: 304 14:28:00 -1125.554937 4.178385 BFGS: 305 14:28:00 -1126.280480 4.194123 BFGS: 306 14:28:00 -1127.013532 4.211393 BFGS: 307 14:28:00 -1127.754311 4.230263 BFGS: 308 14:28:00 -1128.503179 4.257702 BFGS: 309 14:28:01 -1129.259529 4.278965 BFGS: 310 14:28:01 -1130.024568 4.303057 BFGS: 311 14:28:01 -1130.798168 4.328506 BFGS: 312 14:28:01 -1131.580610 4.355906 BFGS: 313 14:28:01 -1132.372112 4.385291 BFGS: 314 14:28:01 -1133.175027 4.419321 BFGS: 315 14:28:02 -1133.988492 4.453082 BFGS: 316 14:28:02 -1134.811885 4.487628 BFGS: 317 14:28:02 -1135.646348 4.524685 BFGS: 318 14:28:02 -1136.490626 4.563404 BFGS: 319 14:28:02 -1137.344977 4.604262 BFGS: 320 14:28:02 -1138.209541 4.654877 BFGS: 321 14:28:03 -1139.085830 4.698910 BFGS: 322 14:28:03 -1139.973437 4.746442 BFGS: 323 14:28:03 -1140.872674 4.796137 BFGS: 324 14:28:03 -1141.782821 4.847504 BFGS: 325 14:28:03 -1142.703952 4.901062 BFGS: 326 14:28:03 -1143.636348 4.956696 BFGS: 327 14:28:03 -1144.580088 5.016682 BFGS: 328 14:28:04 -1145.535853 5.076802 BFGS: 329 14:28:04 -1146.503254 5.138855 BFGS: 330 14:28:04 -1147.482563 5.203135 BFGS: 331 14:28:04 -1148.473887 5.269530 BFGS: 332 14:28:04 -1149.477439 5.338115 BFGS: 333 14:28:05 -1150.493372 5.408862 BFGS: 334 14:28:05 -1151.521899 5.481805 BFGS: 335 14:28:05 -1152.563506 5.562078 BFGS: 336 14:28:05 -1153.617514 5.639373 BFGS: 337 14:28:05 -1154.684803 5.718901 BFGS: 338 14:28:05 -1155.765540 5.800646 BFGS: 339 14:28:06 -1156.860035 5.884652 BFGS: 340 14:28:06 -1157.968565 5.972566 BFGS: 341 14:28:06 -1159.091792 6.060294 BFGS: 342 14:28:06 -1160.229911 6.151175 BFGS: 343 14:28:06 -1161.382944 6.244148 BFGS: 344 14:28:07 -1162.551303 6.339554 BFGS: 345 14:28:07 -1163.735377 6.430945 BFGS: 346 14:28:07 -1164.937908 6.531977 BFGS: 347 14:28:07 -1166.156513 6.634505 BFGS: 348 14:28:07 -1167.392321 6.739804 BFGS: 349 14:28:07 -1168.646989 6.853337 BFGS: 350 14:28:08 -1169.921874 6.963772 BFGS: 351 14:28:08 -1171.215714 7.077105 BFGS: 352 14:28:08 -1172.528868 7.192939 BFGS: 353 14:28:08 -1173.862213 7.311519 BFGS: 354 14:28:08 -1175.216398 7.432801 BFGS: 355 14:28:08 -1176.592331 7.556896 BFGS: 356 14:28:08 -1177.990857 7.683843 BFGS: 357 14:28:09 -1179.412986 7.813732 BFGS: 358 14:28:09 -1180.859749 7.946633 BFGS: 359 14:28:09 -1182.332307 8.082638 BFGS: 360 14:28:09 -1183.831890 8.221838 BFGS: 361 14:28:09 -1185.359857 8.364338 BFGS: 362 14:28:09 -1186.917863 8.510470 BFGS: 363 14:28:10 -1188.509237 8.660042 BFGS: 364 14:28:10 -1190.133347 8.809245 BFGS: 365 14:28:10 -1191.795323 8.956619 BFGS: 366 14:28:10 -1193.499961 9.118347 BFGS: 367 14:28:10 -1195.244258 9.284467 BFGS: 368 14:28:10 -1197.030120 9.454654 BFGS: 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BFGS: 988 14:30:53 -1995.786986 23.569001 BFGS: 989 14:30:53 -1997.057822 23.657044 BFGS: 990 14:30:53 -1998.334418 23.746428 BFGS: 991 14:30:53 -1999.617186 23.837402 BFGS: 992 14:30:54 -2000.906146 23.929879 BFGS: 993 14:30:54 -2002.202082 24.035708 BFGS: 994 14:30:54 -2003.502362 24.130078 BFGS: 995 14:30:55 -2004.812072 24.233291 BFGS: 996 14:30:55 -2006.125855 24.329846 BFGS: 997 14:30:55 -2007.451914 24.433037 BFGS: 998 14:30:55 -2008.782208 24.534894 BFGS: 999 14:30:56 -2010.121554 24.649611 BFGS: 1000 14:30:56 -2011.465837 24.756328 BFGS: 1001 14:30:56 -2012.818136 24.862548 BFGS: 1002 14:30:57 -2014.180326 24.971296 BFGS: 1003 14:30:57 -2015.550165 25.080878 BFGS: 1004 14:30:57 -2016.928260 25.191686 BFGS: 1005 14:30:57 -2018.314380 25.303473 BFGS: 1006 14:30:58 -2019.708851 25.414161 BFGS: 1007 14:30:58 -2021.114060 25.529522 BFGS: 1008 14:30:58 -2022.525491 25.644239 BFGS: 1009 14:30:58 -2023.945093 25.759532 BFGS: 1010 14:30:58 -2025.372972 25.875404 BFGS: 1011 14:30:58 -2026.809450 26.009297 BFGS: 1012 14:30:58 -2028.250830 26.122606 BFGS: 1013 14:30:59 -2029.705647 26.264426 BFGS: 1014 14:30:59 -2031.161458 26.375395 BFGS: 1015 14:30:59 -2032.633066 26.503337 BFGS: 1016 14:31:00 -2034.109668 26.617805 BFGS: 1017 14:31:00 -2035.597308 26.733820 BFGS: 1018 14:31:00 -2037.091780 26.848296 BFGS: 1019 14:31:00 -2038.594402 26.962101 BFGS: 1020 14:31:01 -2040.104398 27.083730 BFGS: 1021 14:31:01 -2041.621486 27.195070 BFGS: 1022 14:31:01 -2043.150252 27.307904 BFGS: 1023 14:31:01 -2044.681840 27.420032 BFGS: 1024 14:31:02 -2046.217494 27.524107 BFGS: 1025 14:31:02 -2047.763452 27.629626 BFGS: 1026 14:31:02 -2049.314683 27.743982 BFGS: 1027 14:31:02 -2050.870812 27.842888 BFGS: 1028 14:31:03 -2052.434616 27.948764 BFGS: 1029 14:31:03 -2054.000745 28.041800 BFGS: 1030 14:31:03 -2055.575072 28.134270 BFGS: 1031 14:31:04 -2057.153216 28.223145 BFGS: 1032 14:31:04 -2058.736522 28.309275 BFGS: 1033 14:31:04 -2060.323819 28.392055 BFGS: 1034 14:31:04 -2061.915352 28.471679 BFGS: 1035 14:31:04 -2063.511106 28.561279 BFGS: 1036 14:31:05 -2065.107685 28.632732 BFGS: 1037 14:31:05 -2066.711733 28.703023 BFGS: 1038 14:31:05 -2068.317249 28.768726 BFGS: 1039 14:31:05 -2069.927078 28.831495 BFGS: 1040 14:31:06 -2071.539225 28.890363 BFGS: 1041 14:31:06 -2073.154602 28.945894 BFGS: 1042 14:31:06 -2074.772427 28.997756 BFGS: 1043 14:31:07 -2076.392968 29.046162 BFGS: 1044 14:31:07 -2078.015871 29.091006 BFGS: 1045 14:31:07 -2079.641187 29.132387 BFGS: 1046 14:31:08 -2081.268730 29.170290 BFGS: 1047 14:31:08 -2082.898480 29.204783 BFGS: 1048 14:31:08 -2084.531194 29.253342 BFGS: 1049 14:31:08 -2086.161255 29.279056 BFGS: 1050 14:31:09 -2087.800189 29.304358 BFGS: 1051 14:31:09 -2089.443801 29.328423 BFGS: 1052 14:31:09 -2091.082617 29.345678 BFGS: 1053 14:31:09 -2092.727115 29.361740 BFGS: 1054 14:31:10 -2094.370340 29.373297 BFGS: 1055 14:31:10 -2096.017485 29.382971 BFGS: 1056 14:31:10 -2097.664572 29.388901 BFGS: 1057 14:31:10 -2099.314932 29.405725 BFGS: 1058 14:31:11 -2100.958199 29.402171 BFGS: 1059 14:31:11 -2102.617570 29.403296 BFGS: 1060 14:31:11 -2104.265028 29.395222 BFGS: 1061 14:31:11 -2105.941377 29.408607 BFGS: 1062 14:31:12 -2107.490365 29.346954 BFGS: 1063 14:31:12 -2109.140847 29.330953 BFGS: 1064 14:31:12 -2110.799154 29.315675 BFGS: 1065 14:31:12 -2112.458866 29.298290 BFGS: 1066 14:31:13 -2114.119125 29.278533 BFGS: 1067 14:31:13 -2115.779736 29.256419 BFGS: 1068 14:31:13 -2117.440584 29.231981 BFGS: 1069 14:31:13 -2119.101568 29.205247 BFGS: 1070 14:31:13 -2120.763058 29.189296 BFGS: 1071 14:31:14 -2122.420432 29.155738 BFGS: 1072 14:31:14 -2124.081071 29.122307 BFGS: 1073 14:31:14 -2125.741920 29.086647 BFGS: 1074 14:31:14 -2127.402533 29.048729 BFGS: 1075 14:31:14 -2129.062743 29.008556 BFGS: 1076 14:31:14 -2130.722418 28.966146 BFGS: 1077 14:31:15 -2132.381438 28.921507 BFGS: 1078 14:31:15 -2134.039692 28.874641 BFGS: 1079 14:31:15 -2135.697070 28.825546 BFGS: 1080 14:31:15 -2137.353462 28.774221 BFGS: 1081 14:31:15 -2139.008761 28.720659 BFGS: 1082 14:31:15 -2140.662856 28.664853 BFGS: 1083 14:31:16 -2142.315637 28.606795 BFGS: 1084 14:31:16 -2143.966995 28.546474 BFGS: 1085 14:31:16 -2145.616815 28.483879 BFGS: 1086 14:31:16 -2147.265309 28.433825 BFGS: 1087 14:31:16 -2148.909834 28.365691 BFGS: 1088 14:31:16 -2150.554705 28.296330 BFGS: 1089 14:31:17 -2152.197829 28.224596 BFGS: 1090 14:31:17 -2153.838893 28.150501 BFGS: 1091 14:31:17 -2155.477747 28.074020 BFGS: 1092 14:31:17 -2157.114257 27.995143 BFGS: 1093 14:31:17 -2158.748289 27.913850 BFGS: 1094 14:31:18 -2160.379714 27.830119 BFGS: 1095 14:31:18 -2162.008605 27.751458 BFGS: 1096 14:31:18 -2163.632281 27.661516 BFGS: 1097 14:31:18 -2165.255173 27.570520 BFGS: 1098 14:31:18 -2166.875128 27.476911 BFGS: 1099 14:31:18 -2168.492027 27.380574 BFGS: 1100 14:31:19 -2170.111267 27.284164 BFGS: 1101 14:31:19 -2171.721747 27.182814 BFGS: 1102 14:31:19 -2173.328200 27.078671 BFGS: 1103 14:31:19 -2174.930683 26.971899 BFGS: 1104 14:31:19 -2176.529102 26.862394 BFGS: 1105 14:31:19 -2178.123322 26.750124 BFGS: 1106 14:31:19 -2179.713197 26.635044 BFGS: 1107 14:31:19 -2181.298694 26.516660 BFGS: 1108 14:31:20 -2182.884628 26.398951 BFGS: 1109 14:31:20 -2184.461034 26.275135 BFGS: 1110 14:31:20 -2186.032186 26.148457 BFGS: 1111 14:31:20 -2187.598073 26.018780 BFGS: 1112 14:31:20 -2189.158602 25.900323 BFGS: 1113 14:31:20 -2190.711650 25.763493 BFGS: 1114 14:31:21 -2192.261276 25.634093 BFGS: 1115 14:31:21 -2193.798581 25.495313 BFGS: 1116 14:31:21 -2195.333573 25.358268 BFGS: 1117 14:31:21 -2196.863388 25.208136 BFGS: 1118 14:31:21 -2198.389251 25.056324 BFGS: 1119 14:31:21 -2199.908585 24.899853 BFGS: 1120 14:31:22 -2201.424153 24.743456 BFGS: 1121 14:31:22 -2202.929837 24.581179 BFGS: 1122 14:31:22 -2204.428477 24.426229 BFGS: 1123 14:31:22 -2205.917266 24.255148 BFGS: 1124 14:31:22 -2207.400485 24.082349 BFGS: 1125 14:31:22 -2208.875728 23.905851 BFGS: 1126 14:31:23 -2210.342753 23.725639 BFGS: 1127 14:31:23 -2211.801762 23.553440 BFGS: 1128 14:31:23 -2213.249128 23.363892 BFGS: 1129 14:31:23 -2214.690341 23.172536 BFGS: 1130 14:31:23 -2216.122386 22.977146 BFGS: 1131 14:31:23 -2217.544997 22.777744 BFGS: 1132 14:31:24 -2218.957872 22.574304 BFGS: 1133 14:31:24 -2220.360723 22.366785 BFGS: 1134 14:31:24 -2221.753845 22.166810 BFGS: 1135 14:31:24 -2223.133628 21.949058 BFGS: 1136 14:31:24 -2224.505070 21.729376 BFGS: 1137 14:31:25 -2225.865410 21.505161 BFGS: 1138 14:31:25 -2227.214378 21.276651 BFGS: 1139 14:31:25 -2228.551617 21.043761 BFGS: 1140 14:31:25 -2229.876926 20.815995 BFGS: 1141 14:31:25 -2231.186903 20.570925 BFGS: 1142 14:31:25 -2232.487656 20.325252 BFGS: 1143 14:31:26 -2233.775154 20.074581 BFGS: 1144 14:31:26 -2235.049353 19.819423 BFGS: 1145 14:31:26 -2236.309894 19.570251 BFGS: 1146 14:31:26 -2237.556946 19.306061 BFGS: 1147 14:31:27 -2238.789578 19.036943 BFGS: 1148 14:31:27 -2240.007926 18.776861 BFGS: 1149 14:31:27 -2241.208692 18.502759 BFGS: 1150 14:31:27 -2242.394993 18.218039 BFGS: 1151 14:31:28 -2243.567635 17.930349 BFGS: 1152 14:31:28 -2244.725810 17.639084 BFGS: 1153 14:31:28 -2245.866857 17.358776 BFGS: 1154 14:31:28 -2246.989988 17.055664 BFGS: 1155 14:31:29 -2248.097261 16.761318 BFGS: 1156 14:31:29 -2249.183163 16.445330 BFGS: 1157 14:31:29 -2250.255123 16.129395 BFGS: 1158 14:31:30 -2251.308781 15.818623 BFGS: 1159 14:31:30 -2252.341994 15.490712 BFGS: 1160 14:31:30 -2253.358069 15.160407 BFGS: 1161 14:31:30 -2254.354583 14.825170 BFGS: 1162 14:31:31 -2255.331252 14.485312 BFGS: 1163 14:31:31 -2256.287639 14.140854 BFGS: 1164 14:31:31 -2257.223345 13.791863 BFGS: 1165 14:31:31 -2258.138131 13.448626 BFGS: 1166 14:31:32 -2259.030582 13.103651 BFGS: 1167 14:31:32 -2259.899598 12.736759 BFGS: 1168 14:31:32 -2260.749582 12.370790 BFGS: 1169 14:31:32 -2261.576803 11.998808 BFGS: 1170 14:31:33 -2262.383270 11.627035 BFGS: 1171 14:31:33 -2263.164349 11.248024 BFGS: 1172 14:31:33 -2263.921819 10.865761 BFGS: 1173 14:31:33 -2264.655118 10.479788 BFGS: 1174 14:31:34 -2265.363970 10.090408 BFGS: 1175 14:31:34 -2266.048162 9.717298 BFGS: 1176 14:31:34 -2266.706346 9.318338 BFGS: 1177 14:31:34 -2267.340949 8.920617 BFGS: 1178 14:31:35 -2267.949606 8.519135 BFGS: 1179 14:31:35 -2268.532413 8.115546 BFGS: 1180 14:31:35 -2269.088946 7.709624 BFGS: 1181 14:31:35 -2269.619016 7.301907 BFGS: 1182 14:31:36 -2270.122377 6.892618 BFGS: 1183 14:31:36 -2270.598854 6.482157 BFGS: 1184 14:31:36 -2271.048288 6.070882 BFGS: 1185 14:31:36 -2271.470648 5.659132 BFGS: 1186 14:31:37 -2271.867109 5.251134 BFGS: 1187 14:31:37 -2272.235340 4.837143 BFGS: 1188 14:31:37 -2272.577972 4.433288 BFGS: 1189 14:31:37 -2272.891958 4.023851 BFGS: 1190 14:31:38 -2273.179280 3.619103 BFGS: 1191 14:31:38 -2273.439782 3.216452 BFGS: 1192 14:31:38 -2273.674078 3.048694 BFGS: 1193 14:31:38 -2273.882861 3.059002 BFGS: 1194 14:31:39 -2274.065795 3.073867 BFGS: 1195 14:31:39 -2274.221003 3.087635 BFGS: 1196 14:31:39 -2274.353357 3.105881 BFGS: 1197 14:31:39 -2274.464242 3.284817 BFGS: 1198 14:31:39 -2274.557992 3.482215 BFGS: 1199 14:31:40 -2274.639596 3.669571 BFGS: 1200 14:31:40 -2274.711756 3.843914 BFGS: 1201 14:31:40 -2274.779986 4.002414 BFGS: 1202 14:31:40 -2274.849985 4.141508 BFGS: 1203 14:31:41 -2274.927786 4.257825 BFGS: 1204 14:31:41 -2275.019183 4.348882 BFGS: 1205 14:31:41 -2275.124727 4.414349 BFGS: 1206 14:31:41 -2275.252715 4.448236 BFGS: 1207 14:31:41 -2275.403951 4.450704 BFGS: 1208 14:31:42 -2275.584878 4.414512 BFGS: 1209 14:31:42 -2275.800465 4.390802 BFGS: 1210 14:31:42 -2276.060332 4.506706 BFGS: 1211 14:31:42 -2276.382434 4.622293 BFGS: 1212 14:31:43 -2276.783515 4.746339 BFGS: 1213 14:31:43 -2277.069431 4.682556 BFGS: 1214 14:31:43 -2277.241068 4.608486 BFGS: 1215 14:31:43 -2277.381035 4.511249 BFGS: 1216 14:31:44 -2277.514627 4.422270 BFGS: 1217 14:31:44 -2277.641518 4.314382 BFGS: 1218 14:31:44 -2277.764362 4.196021 BFGS: 1219 14:31:45 -2277.884484 4.069527 BFGS: 1220 14:31:45 -2277.999114 3.929918 BFGS: 1221 14:31:45 -2278.114338 4.006609 BFGS: 1222 14:31:46 -2278.226053 4.293873 BFGS: 1223 14:31:46 -2278.337387 4.634409 BFGS: 1224 14:31:46 -2278.446541 5.000213 BFGS: 1225 14:31:46 -2278.540910 5.311808 BFGS: 1226 14:31:46 -2278.621845 5.265087 BFGS: 1227 14:31:47 -2278.703152 5.027189 BFGS: 1228 14:31:47 -2278.758333 4.823593 BFGS: 1229 14:31:47 -2278.791340 4.954103 BFGS: 1230 14:31:47 -2278.804905 4.964003 BFGS: 1231 14:31:48 -2278.814102 4.960281 BFGS: 1232 14:31:48 -2278.825837 4.923085 BFGS: 1233 14:31:48 -2278.830423 4.932587 BFGS: 1234 14:31:48 -2278.832994 4.945421 BFGS: 1235 14:31:49 -2278.835917 4.970498 BFGS: 1236 14:31:49 -2278.848448 5.052242 BFGS: 1237 14:31:49 -2278.874091 5.154649 BFGS: 1238 14:31:49 -2278.943981 5.294665 BFGS: 1239 14:31:50 -2279.103228 5.386600 BFGS: 1240 14:31:50 -2279.471817 5.195053 BFGS: 1241 14:31:50 -2279.913617 4.583158 BFGS: 1242 14:31:50 -2280.220856 4.015939 BFGS: 1243 14:31:50 -2280.490425 3.426248 BFGS: 1244 14:31:51 -2280.727371 2.813667 BFGS: 1245 14:31:51 -2280.924377 2.193187 BFGS: 1246 14:31:51 -2281.077180 1.570373 BFGS: 1247 14:31:51 -2281.180859 0.974564 BFGS: 1248 14:31:52 -2281.239085 0.375916 BFGS: 1249 14:31:52 -2281.251119 0.043790 BFGS: 1250 14:31:52 -2281.251325 0.034572 BFGS: 1251 14:31:52 -2281.251446 0.006787 BFGS: 1252 14:31:52 -2281.251450 0.003886 BFGS: 1253 14:31:53 -2281.251452 0.001529 BFGS: 1254 14:31:53 -2281.251452 0.000653 BFGS: 1255 14:31:53 -2281.251452 0.000118 BFGS: 1256 14:31:53 -2281.251452 0.000027 BFGS: 1257 14:31:54 -2281.251452 0.000004 BFGS: 1258 14:31:54 -2281.251452 0.000002 BFGS: 1259 14:31:54 -2281.251452 0.000000 BFGS: 1260 14:31:54 -2281.251452 0.000000 BFGS: 1261 14:31:54 -2281.251452 0.000000 BFGS: 1262 14:31:55 -2281.251452 0.000000 BFGS: 1263 14:31:55 -2281.251452 0.000000 BFGS: 1264 14:31:55 -2281.251452 0.000000 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 14:32:01 -433.198572 23.531630 BFGS: 1 14:32:01 -483.829546 19.205672 BFGS: 2 14:32:01 -520.277042 18.707475 BFGS: 3 14:32:02 -553.841896 13.649007 BFGS: 4 14:32:02 -577.235249 11.102435 BFGS: 5 14:32:03 -596.611003 9.365595 BFGS: 6 14:32:03 -611.583730 7.534271 BFGS: 7 14:32:03 -622.215975 4.713970 BFGS: 8 14:32:03 -631.962588 5.110705 BFGS: 9 14:32:03 -637.297523 3.010757 BFGS: 10 14:32:03 -640.358354 3.566221 BFGS: 11 14:32:03 -642.117415 4.213708 BFGS: 12 14:32:03 -643.568960 4.649369 BFGS: 13 14:32:03 -644.951569 4.973549 BFGS: 14 14:32:04 -646.321032 5.233431 BFGS: 15 14:32:04 -647.689821 5.444328 BFGS: 16 14:32:04 -649.059683 5.619963 BFGS: 17 14:32:04 -650.429003 5.766314 BFGS: 18 14:32:04 -651.795413 5.886896 BFGS: 19 14:32:04 -653.156614 5.983964 BFGS: 20 14:32:04 -654.510773 6.059196 BFGS: 21 14:32:05 -655.856811 6.114117 BFGS: 22 14:32:05 -657.194616 6.150344 BFGS: 23 14:32:05 -658.525192 6.169709 BFGS: 24 14:32:05 -659.850665 6.174271 BFGS: 25 14:32:05 -661.174173 6.166244 BFGS: 26 14:32:06 -662.499614 6.147864 BFGS: 27 14:32:06 -663.831315 6.121239 BFGS: 28 14:32:06 -665.173644 6.088207 BFGS: 29 14:32:06 -666.530581 6.050218 BFGS: 30 14:32:06 -667.905232 6.008257 BFGS: 31 14:32:06 -669.299179 5.962780 BFGS: 32 14:32:07 -670.711508 5.913653 BFGS: 33 14:32:07 -672.136987 5.860024 BFGS: 34 14:32:07 -673.561152 5.799881 BFGS: 35 14:32:07 -674.986720 5.733575 BFGS: 36 14:32:07 -676.420616 5.660742 BFGS: 37 14:32:07 -677.844075 5.582442 BFGS: 38 14:32:08 -679.272761 5.653809 BFGS: 39 14:32:08 -680.724321 5.779682 BFGS: 40 14:32:08 -682.182586 5.909610 BFGS: 41 14:32:08 -683.647735 6.044482 BFGS: 42 14:32:08 -685.119979 6.184435 BFGS: 43 14:32:08 -686.600072 6.333565 BFGS: 44 14:32:09 -688.087965 6.483073 BFGS: 45 14:32:09 -689.583621 6.637683 BFGS: 46 14:32:09 -691.087648 6.797034 BFGS: 47 14:32:09 -692.599359 6.962133 BFGS: 48 14:32:09 -694.118681 7.130656 BFGS: 49 14:32:10 -695.646045 7.303125 BFGS: 50 14:32:10 -697.181763 7.479474 BFGS: 51 14:32:10 -698.726192 7.659498 BFGS: 52 14:32:10 -700.279712 8.083910 BFGS: 53 14:32:10 -701.842652 8.737334 BFGS: 54 14:32:10 -703.418425 9.439436 BFGS: 55 14:32:11 -705.001551 10.195693 BFGS: 56 14:32:11 -706.589472 11.004876 BFGS: 57 14:32:11 -708.181255 11.871253 BFGS: 58 14:32:11 -709.775079 12.795812 BFGS: 59 14:32:11 -711.369885 13.783436 BFGS: 60 14:32:11 -712.964170 14.835943 BFGS: 61 14:32:11 -714.556218 15.955678 BFGS: 62 14:32:12 -716.144002 17.144634 BFGS: 63 14:32:12 -717.725035 18.404294 BFGS: 64 14:32:12 -719.296673 19.731900 BFGS: 65 14:32:12 -720.852945 21.133294 BFGS: 66 14:32:12 -722.397653 22.604467 BFGS: 67 14:32:13 -723.919426 24.140049 BFGS: 68 14:32:13 -725.412531 25.729212 BFGS: 69 14:32:13 -726.871159 27.357358 BFGS: 70 14:32:13 -728.287721 29.024602 BFGS: 71 14:32:13 -729.658178 30.681179 BFGS: 72 14:32:13 -730.977457 32.324545 BFGS: 73 14:32:13 -732.242929 33.924081 BFGS: 74 14:32:14 -733.453724 35.460601 BFGS: 75 14:32:14 -734.611125 36.914374 BFGS: 76 14:32:14 -735.718062 38.273184 BFGS: 77 14:32:14 -736.778629 39.530045 BFGS: 78 14:32:14 -737.797487 40.684475 BFGS: 79 14:32:14 -738.778970 41.749312 BFGS: 80 14:32:14 -739.729092 42.708428 BFGS: 81 14:32:15 -740.651605 43.595655 BFGS: 82 14:32:15 -741.551067 44.403255 BFGS: 83 14:32:15 -742.431068 45.153891 BFGS: 84 14:32:15 -743.295613 45.845500 BFGS: 85 14:32:15 -744.147945 46.494956 BFGS: 86 14:32:15 -744.991531 47.101447 BFGS: 87 14:32:15 -745.829178 47.678111 BFGS: 88 14:32:16 -746.663844 48.223997 BFGS: 89 14:32:16 -747.498188 48.749855 BFGS: 90 14:32:16 -748.333569 49.278824 BFGS: 91 14:32:16 -749.174044 49.748679 BFGS: 92 14:32:16 -750.018264 50.246792 BFGS: 93 14:32:16 -750.869163 50.705027 BFGS: 94 14:32:17 -751.723613 51.174863 BFGS: 95 14:32:17 -752.600228 51.577976 BFGS: 96 14:32:17 -753.509110 52.051438 BFGS: 97 14:32:17 -754.464537 52.403042 BFGS: 98 14:32:17 -755.468169 52.995240 BFGS: 99 14:32:17 -756.624395 52.562613 BFGS: 100 14:32:18 -757.763374 52.578863 BFGS: 101 14:32:18 -759.042812 53.108372 BFGS: 102 14:32:18 -760.479285 53.531219 BFGS: 103 14:32:18 -762.141906 54.037220 BFGS: 104 14:32:18 -764.064280 54.490173 BFGS: 105 14:32:18 -766.335055 55.000003 BFGS: 106 14:32:18 -768.993354 55.435774 BFGS: 107 14:32:19 -772.150627 55.897947 BFGS: 108 14:32:19 -775.836540 56.227690 BFGS: 109 14:32:19 -780.205901 56.549333 BFGS: 110 14:32:19 -785.259072 56.633174 BFGS: 111 14:32:19 -790.701934 56.711207 BFGS: 112 14:32:19 -796.187877 56.420401 BFGS: 113 14:32:20 -801.676417 56.491989 BFGS: 114 14:32:20 -807.256639 55.366784 BFGS: 115 14:32:20 -812.694433 53.736173 BFGS: 116 14:32:20 -815.497656 53.191241 BFGS: 117 14:32:20 -817.980651 52.679617 BFGS: 118 14:32:20 -820.261088 52.235007 BFGS: 119 14:32:21 -822.441469 51.817910 BFGS: 120 14:32:21 -824.565716 51.415748 BFGS: 121 14:32:21 -826.660999 51.020421 BFGS: 122 14:32:21 -828.745516 50.626969 BFGS: 123 14:32:21 -830.833652 50.231676 BFGS: 124 14:32:21 -832.938423 49.831380 BFGS: 125 14:32:22 -835.073048 49.423014 BFGS: 126 14:32:22 -837.252173 49.003300 BFGS: 127 14:32:22 -839.493114 48.568453 BFGS: 128 14:32:22 -841.817343 48.113855 BFGS: 129 14:32:22 -844.252385 47.633667 BFGS: 130 14:32:23 -846.834206 47.120396 BFGS: 131 14:32:23 -849.609961 46.564864 BFGS: 132 14:32:23 -852.640684 45.955514 BFGS: 133 14:32:23 -855.995771 45.280606 BFGS: 134 14:32:23 -859.734317 44.538717 BFGS: 135 14:32:23 -863.868872 43.748566 BFGS: 136 14:32:24 -868.301264 42.970488 BFGS: 137 14:32:24 -872.820471 42.295864 BFGS: 138 14:32:24 -877.177813 41.803073 BFGS: 139 14:32:24 -881.229359 41.538591 BFGS: 140 14:32:24 -884.972170 41.478257 BFGS: 141 14:32:24 -888.402956 41.617235 BFGS: 142 14:32:24 -891.598792 41.906750 BFGS: 143 14:32:25 -894.568095 42.336191 BFGS: 144 14:32:25 -897.370232 42.863240 BFGS: 145 14:32:25 -900.000347 43.481028 BFGS: 146 14:32:25 -902.517979 44.152569 BFGS: 147 14:32:25 -904.887645 44.866500 BFGS: 148 14:32:25 -907.156472 45.614857 BFGS: 149 14:32:25 -909.344140 46.380150 BFGS: 150 14:32:25 -911.453948 47.157328 BFGS: 151 14:32:26 -913.513625 47.937820 BFGS: 152 14:32:26 -915.533019 48.724461 BFGS: 153 14:32:26 -917.547937 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14:35:30 -2198.128449 8.367177 BFGS: 1756 14:35:30 -2200.265678 8.444542 BFGS: 1757 14:35:31 -2202.402724 8.521856 BFGS: 1758 14:35:31 -2204.528391 8.598279 BFGS: 1759 14:35:31 -2206.661650 8.672589 BFGS: 1760 14:35:31 -2208.770472 8.748993 BFGS: 1761 14:35:31 -2210.904399 8.818988 BFGS: 1762 14:35:32 -2212.983915 9.016969 BFGS: 1763 14:35:32 -2215.134942 9.240454 BFGS: 1764 14:35:32 -2217.157898 9.469615 BFGS: 1765 14:35:32 -2219.366824 9.703824 BFGS: 1766 14:35:32 -2221.295772 9.937948 BFGS: 1767 14:35:32 -2223.531127 10.179901 BFGS: 1768 14:35:33 -2225.450477 10.419759 BFGS: 1769 14:35:33 -2227.614468 10.669016 BFGS: 1770 14:35:33 -2229.569014 10.917055 BFGS: 1771 14:35:33 -2231.650075 11.168549 BFGS: 1772 14:35:33 -2233.611086 11.421943 BFGS: 1773 14:35:34 -2235.638134 11.687022 BFGS: 1774 14:35:34 -2237.602632 11.945980 BFGS: 1775 14:35:34 -2239.573707 12.215269 BFGS: 1776 14:35:34 -2241.524934 12.484459 BFGS: 1777 14:35:34 -2243.473786 12.762170 BFGS: 1778 14:35:34 -2245.393178 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BFGS: 1802 14:35:40 -2284.708679 20.905065 BFGS: 1803 14:35:40 -2286.024857 21.260064 BFGS: 1804 14:35:41 -2287.311990 21.610905 BFGS: 1805 14:35:41 -2288.574912 21.960820 BFGS: 1806 14:35:41 -2289.845832 22.298036 BFGS: 1807 14:35:42 -2291.081880 22.631394 BFGS: 1808 14:35:42 -2292.346344 22.951509 BFGS: 1809 14:35:42 -2293.581647 23.257173 BFGS: 1810 14:35:42 -2294.848663 23.550238 BFGS: 1811 14:35:42 -2296.091056 23.825838 BFGS: 1812 14:35:43 -2297.404091 24.092603 BFGS: 1813 14:35:43 -2298.696453 24.317021 BFGS: 1814 14:35:43 -2300.028723 24.541483 BFGS: 1815 14:35:43 -2301.376539 24.716817 BFGS: 1816 14:35:44 -2302.761630 24.880506 BFGS: 1817 14:35:44 -2304.231215 25.009212 BFGS: 1818 14:35:44 -2305.698315 25.115011 BFGS: 1819 14:35:44 -2307.269353 25.190717 BFGS: 1820 14:35:44 -2308.826189 25.240308 BFGS: 1821 14:35:45 -2310.476707 25.265637 BFGS: 1822 14:35:45 -2312.106266 25.277609 BFGS: 1823 14:35:45 -2313.863173 25.272242 BFGS: 1824 14:35:45 -2315.558141 25.256380 BFGS: 1825 14:35:45 -2317.378118 25.229649 BFGS: 1826 14:35:46 -2319.139716 25.199893 BFGS: 1827 14:35:46 -2320.982574 25.175563 BFGS: 1828 14:35:46 -2322.832223 25.139682 BFGS: 1829 14:35:46 -2324.778963 25.115189 BFGS: 1830 14:35:46 -2326.808624 24.976911 BFGS: 1831 14:35:47 -2328.849185 24.857597 BFGS: 1832 14:35:47 -2330.952742 24.704467 BFGS: 1833 14:35:47 -2333.150811 24.604435 BFGS: 1834 14:35:47 -2335.478687 24.343465 BFGS: 1835 14:35:47 -2337.819346 24.136134 BFGS: 1836 14:35:48 -2340.359755 24.006754 BFGS: 1837 14:35:48 -2342.473192 23.968831 BFGS: 1838 14:35:48 -2345.212514 23.750641 BFGS: 1839 14:35:48 -2347.935974 23.548607 BFGS: 1840 14:35:49 -2350.656318 23.345447 BFGS: 1841 14:35:49 -2353.377788 23.148738 BFGS: 1842 14:35:49 -2356.101796 22.939022 BFGS: 1843 14:35:49 -2358.831504 22.718934 BFGS: 1844 14:35:50 -2361.568261 22.473839 BFGS: 1845 14:35:50 -2364.313518 22.208224 BFGS: 1846 14:35:50 -2367.072383 21.910555 BFGS: 1847 14:35:50 -2369.856503 21.576496 BFGS: 1848 14:35:51 -2372.680231 21.191478 BFGS: 1849 14:35:51 -2375.558966 20.751567 BFGS: 1850 14:35:51 -2378.518593 20.241945 BFGS: 1851 14:35:51 -2381.585875 19.666121 BFGS: 1852 14:35:51 -2384.790077 19.004714 BFGS: 1853 14:35:51 -2388.157754 18.268111 BFGS: 1854 14:35:52 -2391.437519 17.485685 BFGS: 1855 14:35:52 -2394.365290 16.763383 BFGS: 1856 14:35:52 -2397.015871 16.105589 BFGS: 1857 14:35:52 -2399.438438 15.510658 BFGS: 1858 14:35:52 -2401.674709 14.995800 BFGS: 1859 14:35:53 -2403.779204 14.564307 BFGS: 1860 14:35:53 -2405.815182 14.211246 BFGS: 1861 14:35:53 -2407.841998 13.942246 BFGS: 1862 14:35:53 -2409.952451 13.767015 BFGS: 1863 14:35:53 -2412.251347 13.689597 BFGS: 1864 14:35:54 -2414.861498 13.709887 BFGS: 1865 14:35:54 -2417.941239 14.924816 BFGS: 1866 14:35:54 -2421.530254 16.517211 BFGS: 1867 14:35:54 -2425.915188 18.434587 BFGS: 1868 14:35:55 -2430.213143 20.190460 BFGS: 1869 14:35:55 -2434.249489 21.658304 BFGS: 1870 14:35:55 -2438.163513 22.916365 BFGS: 1871 14:35:55 -2442.019298 24.017965 BFGS: 1872 14:35:56 -2445.844287 25.006712 BFGS: 1873 14:35:56 -2449.640353 25.910329 BFGS: 1874 14:35:56 -2453.414548 26.739726 BFGS: 1875 14:35:56 -2457.162350 27.518480 BFGS: 1876 14:35:57 -2460.881502 28.246471 BFGS: 1877 14:35:57 -2464.564935 28.931065 BFGS: 1878 14:35:57 -2468.217445 29.578305 BFGS: 1879 14:35:57 -2471.836188 30.189817 BFGS: 1880 14:35:58 -2475.429939 30.769435 BFGS: 1881 14:35:58 -2479.002087 31.317828 BFGS: 1882 14:35:58 -2482.568809 31.843039 BFGS: 1883 14:35:58 -2486.140114 32.328786 BFGS: 1884 14:35:58 -2489.747875 32.786998 BFGS: 1885 14:35:59 -2493.422639 33.210199 BFGS: 1886 14:35:59 -2497.218014 33.592302 BFGS: 1887 14:35:59 -2501.201648 33.922298 BFGS: 1888 14:35:59 -2505.488874 34.170274 BFGS: 1889 14:36:00 -2509.635876 34.294108 BFGS: 1890 14:36:00 -2512.943373 34.266611 BFGS: 1891 14:36:00 -2515.706422 34.144444 BFGS: 1892 14:36:01 -2518.071484 33.959791 BFGS: 1893 14:36:01 -2520.134007 33.738054 BFGS: 1894 14:36:01 -2521.963164 33.496954 BFGS: 1895 14:36:01 -2523.607862 33.247545 BFGS: 1896 14:36:02 -2525.103114 32.996050 BFGS: 1897 14:36:02 -2526.477189 32.747030 BFGS: 1898 14:36:02 -2527.750560 32.502296 BFGS: 1899 14:36:02 -2528.940182 32.264236 BFGS: 1900 14:36:02 -2530.056290 32.030655 BFGS: 1901 14:36:03 -2531.112153 31.806359 BFGS: 1902 14:36:03 -2532.113209 31.590201 BFGS: 1903 14:36:03 -2533.069776 31.375937 BFGS: 1904 14:36:04 -2533.984363 31.167468 BFGS: 1905 14:36:04 -2534.862953 30.964393 BFGS: 1906 14:36:04 -2535.706740 30.765186 BFGS: 1907 14:36:04 -2536.521143 30.571222 BFGS: 1908 14:36:05 -2537.308274 30.385311 BFGS: 1909 14:36:05 -2538.067699 30.197523 BFGS: 1910 14:36:05 -2538.803436 30.014899 BFGS: 1911 14:36:05 -2539.515695 29.834134 BFGS: 1912 14:36:06 -2540.207219 29.656135 BFGS: 1913 14:36:06 -2540.878266 29.480237 BFGS: 1914 14:36:06 -2541.530365 29.314152 BFGS: 1915 14:36:06 -2542.162549 29.140897 BFGS: 1916 14:36:07 -2542.778275 28.971007 BFGS: 1917 14:36:07 -2543.375646 28.800857 BFGS: 1918 14:36:07 -2543.957677 28.634466 BFGS: 1919 14:36:07 -2544.523221 28.468571 BFGS: 1920 14:36:08 -2545.073343 28.304150 BFGS: 1921 14:36:08 -2545.608254 28.140650 BFGS: 1922 14:36:08 -2546.128176 27.980344 BFGS: 1923 14:36:09 -2546.633104 27.819628 BFGS: 1924 14:36:09 -2547.123286 27.660056 BFGS: 1925 14:36:09 -2547.599799 27.500714 BFGS: 1926 14:36:09 -2548.063257 27.341860 BFGS: 1927 14:36:09 -2548.511914 27.184591 BFGS: 1928 14:36:10 -2548.947335 27.027819 BFGS: 1929 14:36:10 -2549.369974 26.871159 BFGS: 1930 14:36:10 -2549.779839 26.715146 BFGS: 1931 14:36:10 -2550.176955 26.565209 BFGS: 1932 14:36:10 -2550.561988 26.410223 BFGS: 1933 14:36:11 -2550.934248 26.256507 BFGS: 1934 14:36:11 -2551.294356 26.102641 BFGS: 1935 14:36:11 -2551.641989 25.950177 BFGS: 1936 14:36:11 -2551.977704 25.798237 BFGS: 1937 14:36:12 -2552.301606 25.647296 BFGS: 1938 14:36:12 -2552.613862 25.497105 BFGS: 1939 14:36:12 -2552.914643 25.347918 BFGS: 1940 14:36:12 -2553.204132 25.199674 BFGS: 1941 14:36:13 -2553.482526 25.052506 BFGS: 1942 14:36:13 -2553.750125 24.906421 BFGS: 1943 14:36:13 -2554.006618 24.760833 BFGS: 1944 14:36:13 -2554.254298 24.617391 BFGS: 1945 14:36:14 -2554.491326 24.475901 BFGS: 1946 14:36:14 -2554.718349 24.336080 BFGS: 1947 14:36:14 -2554.935986 24.196283 BFGS: 1948 14:36:14 -2555.144364 24.058199 BFGS: 1949 14:36:15 -2555.343592 23.921091 BFGS: 1950 14:36:15 -2555.534381 23.786236 BFGS: 1951 14:36:15 -2555.716543 23.652372 BFGS: 1952 14:36:16 -2555.890579 23.520300 BFGS: 1953 14:36:16 -2556.056723 23.389118 BFGS: 1954 14:36:16 -2556.215372 23.258139 BFGS: 1955 14:36:16 -2556.366843 23.131560 BFGS: 1956 14:36:16 -2556.511316 23.005914 BFGS: 1957 14:36:17 -2556.649351 22.880949 BFGS: 1958 14:36:17 -2556.781226 22.757808 BFGS: 1959 14:36:17 -2556.907495 22.635202 BFGS: 1960 14:36:18 -2557.028121 22.514148 BFGS: 1961 14:36:18 -2557.143766 22.394014 BFGS: 1962 14:36:18 -2557.254788 22.275064 BFGS: 1963 14:36:18 -2557.361591 22.156530 BFGS: 1964 14:36:19 -2557.464608 22.038852 BFGS: 1965 14:36:19 -2557.564261 21.921175 BFGS: 1966 14:36:19 -2557.661005 21.803825 BFGS: 1967 14:36:19 -2557.755282 21.685879 BFGS: 1968 14:36:20 -2557.847562 21.567558 BFGS: 1969 14:36:20 -2557.938599 21.446697 BFGS: 1970 14:36:20 -2558.028256 21.325915 BFGS: 1971 14:36:20 -2558.117418 21.203263 BFGS: 1972 14:36:21 -2558.206485 21.077370 BFGS: 1973 14:36:21 -2558.295891 20.948498 BFGS: 1974 14:36:21 -2558.386026 20.815190 BFGS: 1975 14:36:21 -2558.477284 20.677643 BFGS: 1976 14:36:21 -2558.569982 20.534218 BFGS: 1977 14:36:22 -2558.664420 20.385076 BFGS: 1978 14:36:22 -2558.760796 20.228429 BFGS: 1979 14:36:22 -2558.859288 20.064464 BFGS: 1980 14:36:22 -2558.960550 19.891314 BFGS: 1981 14:36:23 -2559.063501 19.708183 BFGS: 1982 14:36:23 -2559.168101 19.519758 BFGS: 1983 14:36:23 -2559.274673 19.316692 BFGS: 1984 14:36:23 -2559.383556 19.099376 BFGS: 1985 14:36:24 -2559.495015 18.873472 BFGS: 1986 14:36:24 -2559.609001 18.631950 BFGS: 1987 14:36:24 -2559.726070 18.382518 BFGS: 1988 14:36:24 -2559.846634 18.115508 BFGS: 1989 14:36:25 -2559.971296 17.842500 BFGS: 1990 14:36:25 -2560.100511 17.552531 BFGS: 1991 14:36:25 -2560.236444 17.256412 BFGS: 1992 14:36:25 -2560.380333 16.942520 BFGS: 1993 14:36:26 -2560.534706 16.627955 BFGS: 1994 14:36:26 -2560.701574 16.291787 BFGS: 1995 14:36:26 -2560.882820 15.963175 BFGS: 1996 14:36:26 -2561.080111 15.608003 BFGS: 1997 14:36:27 -2561.300550 15.268410 BFGS: 1998 14:36:27 -2561.543485 14.898035 BFGS: 1999 14:36:27 -2561.817545 14.551852 BFGS: 2000 14:36:27 -2562.115134 14.173256 BFGS: 2001 14:36:27 -2562.456034 13.846614 BFGS: 2002 14:36:28 -2562.833132 13.474601 BFGS: 2003 14:36:28 -2563.266167 13.164118 BFGS: 2004 14:36:28 -2563.753847 12.816049 BFGS: 2005 14:36:28 -2564.316227 12.539920 BFGS: 2006 14:36:29 -2564.951466 12.250758 BFGS: 2007 14:36:29 -2565.704657 12.073686 BFGS: 2008 14:36:29 -2566.578162 11.929620 BFGS: 2009 14:36:29 -2567.644025 12.037914 BFGS: 2010 14:36:30 -2568.915423 12.465954 BFGS: 2011 14:36:30 -2570.052761 13.491869 BFGS: 2012 14:36:30 -2571.061541 14.623591 BFGS: 2013 14:36:30 -2571.990607 15.876542 BFGS: 2014 14:36:30 -2572.581601 16.567763 BFGS: 2015 14:36:31 -2572.934795 17.273365 BFGS: 2016 14:36:31 -2573.007761 17.273815 BFGS: 2017 14:36:31 -2573.048177 17.399949 BFGS: 2018 14:36:31 -2573.086007 17.267908 BFGS: 2019 14:36:32 -2573.109701 17.252443 BFGS: 2020 14:36:32 -2573.126874 17.149991 BFGS: 2021 14:36:32 -2573.138151 17.071675 BFGS: 2022 14:36:32 -2573.144847 16.983221 BFGS: 2023 14:36:33 -2573.148777 16.912415 BFGS: 2024 14:36:33 -2573.151356 16.851562 BFGS: 2025 14:36:33 -2573.153488 16.802130 BFGS: 2026 14:36:34 -2573.155432 16.758535 BFGS: 2027 14:36:34 -2573.156673 16.749995 BFGS: 2028 14:36:34 -2573.157395 16.755782 BFGS: 2029 14:36:34 -2573.157764 16.761117 BFGS: 2030 14:36:35 -2573.158040 16.758428 BFGS: 2031 14:36:35 -2573.158261 16.745324 BFGS: 2032 14:36:35 -2573.158485 16.716941 BFGS: 2033 14:36:35 -2573.158600 16.694049 BFGS: 2034 14:36:36 -2573.158655 16.680228 BFGS: 2035 14:36:36 -2573.158679 16.673303 BFGS: 2036 14:36:36 -2573.158689 16.669520 BFGS: 2037 14:36:36 -2573.158693 16.667702 BFGS: 2038 14:36:36 -2573.158694 16.666452 BFGS: 2039 14:36:37 -2573.158695 16.666014 BFGS: 2040 14:36:37 -2573.158695 16.665330 BFGS: 2041 14:36:37 -2573.158696 16.665098 BFGS: 2042 14:36:37 -2573.158697 16.664203 BFGS: 2043 14:36:38 -2573.158701 16.663079 BFGS: 2044 14:36:38 -2573.158713 16.661057 BFGS: 2045 14:36:38 -2573.158741 16.657907 BFGS: 2046 14:36:38 -2573.158817 16.652718 BFGS: 2047 14:36:39 -2573.159015 16.644341 BFGS: 2048 14:36:39 -2573.159532 16.630675 BFGS: 2049 14:36:39 -2573.160887 16.608375 BFGS: 2050 14:36:39 -2573.164431 16.571740 BFGS: 2051 14:36:40 -2573.173697 16.511085 BFGS: 2052 14:36:40 -2573.197923 16.409421 BFGS: 2053 14:36:40 -2573.261236 16.244913 BFGS: 2054 14:36:40 -2573.422606 15.952852 BFGS: 2055 14:36:41 -2573.769596 15.534067 BFGS: 2056 14:36:41 -2574.214656 15.167481 BFGS: 2057 14:36:41 -2574.758542 14.828258 BFGS: 2058 14:36:41 -2575.382594 14.509187 BFGS: 2059 14:36:41 -2576.072268 14.203433 BFGS: 2060 14:36:41 -2576.796984 13.919942 BFGS: 2061 14:36:42 -2577.574817 13.635305 BFGS: 2062 14:36:42 -2578.399956 13.347243 BFGS: 2063 14:36:42 -2579.261286 13.063161 BFGS: 2064 14:36:42 -2580.125320 12.787287 BFGS: 2065 14:36:42 -2581.014034 12.510210 BFGS: 2066 14:36:43 -2581.924634 12.230759 BFGS: 2067 14:36:43 -2582.853850 11.946342 BFGS: 2068 14:36:43 -2583.777198 11.671891 BFGS: 2069 14:36:43 -2584.754629 11.368860 BFGS: 2070 14:36:44 -2585.753946 11.054444 BFGS: 2071 14:36:44 -2586.741269 10.751524 BFGS: 2072 14:36:44 -2587.735479 10.430688 BFGS: 2073 14:36:44 -2588.759136 10.104368 BFGS: 2074 14:36:45 -2589.763789 9.764329 BFGS: 2075 14:36:45 -2590.778115 9.461760 BFGS: 2076 14:36:45 -2591.815372 9.207421 BFGS: 2077 14:36:45 -2592.859492 8.931410 BFGS: 2078 14:36:46 -2593.906460 8.633850 BFGS: 2079 14:36:46 -2594.927232 8.320450 BFGS: 2080 14:36:46 -2595.968579 7.976416 BFGS: 2081 14:36:46 -2596.996554 7.609635 BFGS: 2082 14:36:47 -2598.027887 7.208449 BFGS: 2083 14:36:47 -2599.044467 6.781334 BFGS: 2084 14:36:47 -2600.031834 6.314115 BFGS: 2085 14:36:47 -2601.005515 5.793655 BFGS: 2086 14:36:48 -2601.964089 5.203445 BFGS: 2087 14:36:48 -2602.843660 4.560543 BFGS: 2088 14:36:48 -2603.704847 3.782010 BFGS: 2089 14:36:48 -2604.467179 2.840516 BFGS: 2090 14:36:49 -2605.037917 1.637856 BFGS: 2091 14:36:49 -2605.233614 0.475164 BFGS: 2092 14:36:49 -2605.239157 0.328462 BFGS: 2093 14:36:49 -2605.253334 0.174248 BFGS: 2094 14:36:50 -2605.255049 0.068517 BFGS: 2095 14:36:50 -2605.255455 0.016894 BFGS: 2096 14:36:50 -2605.255481 0.003937 BFGS: 2097 14:36:50 -2605.255482 0.000954 BFGS: 2098 14:36:51 -2605.255482 0.000123 BFGS: 2099 14:36:51 -2605.255482 0.000090 BFGS: 2100 14:36:51 -2605.255482 0.000022 BFGS: 2101 14:36:51 -2605.255482 0.000001 BFGS: 2102 14:36:51 -2605.255482 0.000000 BFGS: 2103 14:36:52 -2605.255482 0.000000 BFGS: 2104 14:36:52 -2605.255482 0.000000 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