element(s): ['Ce', 'O', 'Si'] AFLOW prototype label: A2B7C2_mP44_14_2e_7e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5008', '1.6080752', '2.6053483', '112.5964', '0.48468123', '0.81001256', '0.23339651', '0.16917243', '0.60854873', '0.41063676', '0.20119699', '0.41943474', '0.93313622', '0.96353047', '0.1539264', '0.94503808', '0.4128099', '0.14348939', '0.91972177', '0.4289415', '0.23838156', '0.092946685', '0.22840711', '0.47269156', '0.75178903', '0.76447458', '0.41100793', '0.75868735', '0.97316683', '0.66896425', '0.82853358', '0.24410548', '0.24417359', '0.97302638', '0.048885256', '0.49283617', '0.82070789'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.01788821 0.18998744 0.76660349] [0.34789891 0.39145127 0.58936324] [0.33492455 0.58056526 0.06686378] [0.07345431 0.8460736 0.05496192] [0.57336636 0.85651061 0.08027823] [0.24304813 0.76161844 0.90705331] [0.72482905 0.52730844 0.24821097] [0.24709988 0.58899207 0.24131265] [0.31609967 0.33103575 0.17146642] [0.29805272 0.75582641 0.02697362] [0.40746948 0.50716383 0.17929211]] spacegroup = 14 cell = [[5.5008, 0, 0], [0, 8.8457, 0], [-5.49492410974, 0, 13.231354353512]] ========================================= Step Time Energy fmax BFGS: 0 10:32:49 -533.748822 59.6852 BFGS: 1 10:32:49 -556.359825 24.5405 BFGS: 2 10:32:49 -576.895175 23.4001 BFGS: 3 10:32:49 -591.170367 19.9907 BFGS: 4 10:32:49 -603.515859 18.2144 BFGS: 5 10:32:50 -613.784776 16.5085 BFGS: 6 10:32:50 -622.517188 14.9709 BFGS: 7 10:32:50 -630.078385 14.0580 BFGS: 8 10:32:50 -637.414667 12.6954 BFGS: 9 10:32:50 -643.730428 11.6517 BFGS: 10 10:32:50 -649.217096 10.6791 BFGS: 11 10:32:50 -654.175160 10.1235 BFGS: 12 10:32:50 -658.567966 9.1968 BFGS: 13 10:32:50 -662.468414 8.6621 BFGS: 14 10:32:50 -666.208847 8.1346 BFGS: 15 10:32:50 -669.490108 7.4315 BFGS: 16 10:32:50 -672.595689 7.5157 BFGS: 17 10:32:50 -675.521082 7.6983 BFGS: 18 10:32:50 -678.174135 7.9144 BFGS: 19 10:32:51 -680.636240 7.8339 BFGS: 20 10:32:51 -682.984557 7.9287 BFGS: 21 10:32:51 -685.272765 7.8351 BFGS: 22 10:32:51 -687.528398 8.1776 BFGS: 23 10:32:51 -689.803115 8.4571 BFGS: 24 10:32:51 -692.111096 8.7962 BFGS: 25 10:32:51 -694.458289 9.1052 BFGS: 26 10:32:51 -696.839564 9.4367 BFGS: 27 10:32:51 -699.228099 9.7792 BFGS: 28 10:32:51 -701.636460 10.1313 BFGS: 29 10:32:52 -704.076287 10.4804 BFGS: 30 10:32:52 -706.561191 10.8275 BFGS: 31 10:32:52 -709.168467 11.1698 BFGS: 32 10:32:52 -711.958893 11.5058 BFGS: 33 10:32:52 -715.323229 12.5907 BFGS: 34 10:32:52 -718.678655 14.3324 BFGS: 35 10:32:52 -721.819441 15.7455 BFGS: 36 10:32:52 -724.642529 16.5886 BFGS: 37 10:32:52 -727.349380 17.0495 BFGS: 38 10:32:52 -730.030024 17.3903 BFGS: 39 10:32:52 -732.711670 17.8794 BFGS: 40 10:32:52 -735.792748 18.4324 BFGS: 41 10:32:52 -739.887529 17.8260 BFGS: 42 10:32:52 -744.790024 16.3699 BFGS: 43 10:32:52 -749.672053 14.6068 BFGS: 44 10:32:52 -753.029451 13.6698 BFGS: 45 10:32:52 -755.880256 13.5926 BFGS: 46 10:32:52 -758.681053 13.6197 BFGS: 47 10:32:52 -761.493150 13.6305 BFGS: 48 10:32:52 -764.331094 13.6307 BFGS: 49 10:32:52 -767.292822 13.6021 BFGS: 50 10:32:52 -770.381296 13.5851 BFGS: 51 10:32:53 -773.578682 13.4380 BFGS: 52 10:32:53 -776.784565 13.5358 BFGS: 53 10:32:53 -780.219538 16.5161 BFGS: 54 10:32:53 -783.912261 19.7642 BFGS: 55 10:32:53 -786.622944 23.5225 BFGS: 56 10:32:53 -789.493966 24.5556 BFGS: 57 10:32:53 -792.060599 25.6887 BFGS: 58 10:32:53 -794.476403 26.3280 BFGS: 59 10:32:53 -796.791334 26.8232 BFGS: 60 10:32:53 -799.048620 27.2774 BFGS: 61 10:32:53 -801.305170 27.5511 BFGS: 62 10:32:53 -803.595099 27.7803 BFGS: 63 10:32:53 -805.891861 27.9688 BFGS: 64 10:32:53 -808.217580 28.2454 BFGS: 65 10:32:53 -810.573584 28.4366 BFGS: 66 10:32:53 -812.916703 27.1413 BFGS: 67 10:32:53 -815.290958 27.7182 BFGS: 68 10:32:53 -817.777642 27.8473 BFGS: 69 10:32:53 -820.257884 27.9624 BFGS: 70 10:32:53 -822.741445 28.0497 BFGS: 71 10:32:53 -825.200272 28.1306 BFGS: 72 10:32:54 -827.614184 28.2223 BFGS: 73 10:32:54 -829.958425 28.3252 BFGS: 74 10:32:54 -832.224697 28.4546 BFGS: 75 10:32:54 -834.426546 28.5690 BFGS: 76 10:32:54 -836.585946 28.6733 BFGS: 77 10:32:54 -838.724866 28.7353 BFGS: 78 10:32:54 -840.858815 28.7746 BFGS: 79 10:32:54 -842.992939 28.7712 BFGS: 80 10:32:54 -845.125586 28.7510 BFGS: 81 10:32:54 -847.242940 28.7307 BFGS: 82 10:32:54 -849.333309 28.7482 BFGS: 83 10:32:54 -851.361914 28.8035 BFGS: 84 10:32:54 -853.328158 28.9376 BFGS: 85 10:32:54 -855.218121 28.9859 BFGS: 86 10:32:54 -857.097943 29.0968 BFGS: 87 10:32:54 -858.916562 28.9634 BFGS: 88 10:32:54 -860.762996 28.9275 BFGS: 89 10:32:55 -862.568058 28.7352 BFGS: 90 10:32:55 -864.394628 28.4922 BFGS: 91 10:32:55 -866.195348 28.1829 BFGS: 92 10:32:55 -868.023920 27.6921 BFGS: 93 10:32:55 -869.802357 27.2620 BFGS: 94 10:32:55 -871.595859 26.7149 BFGS: 95 10:32:55 -873.335023 26.4590 BFGS: 96 10:32:55 -875.057568 26.8466 BFGS: 97 10:32:55 -876.725251 27.2642 BFGS: 98 10:32:55 -878.320613 27.6823 BFGS: 99 10:32:55 -880.291613 28.2918 BFGS: 100 10:32:55 -882.106799 28.8307 BFGS: 101 10:32:55 -883.941420 29.3643 BFGS: 102 10:32:55 -885.780126 29.9296 BFGS: 103 10:32:55 -887.594318 30.4418 BFGS: 104 10:32:55 -889.395067 30.9572 BFGS: 105 10:32:55 -891.136642 31.3824 BFGS: 106 10:32:55 -892.871681 31.7898 BFGS: 107 10:32:55 -894.541240 32.1131 BFGS: 108 10:32:55 -896.227084 32.3681 BFGS: 109 10:32:55 -897.861009 32.6057 BFGS: 110 10:32:55 -899.514085 32.7036 BFGS: 111 10:32:55 -901.155106 32.8485 BFGS: 112 10:32:56 -902.814369 32.8279 BFGS: 113 10:32:56 -904.495238 32.8738 BFGS: 114 10:32:56 -906.192343 32.7706 BFGS: 115 10:32:56 -907.925217 32.7258 BFGS: 116 10:32:56 -909.672741 32.5617 BFGS: 117 10:32:56 -911.461383 32.4179 BFGS: 118 10:32:56 -913.256143 32.1978 BFGS: 119 10:32:56 -915.093625 31.9616 BFGS: 120 10:32:56 -916.925396 31.6628 BFGS: 121 10:32:56 -918.823099 31.3114 BFGS: 122 10:32:56 -920.671623 30.8695 BFGS: 123 10:32:56 -922.594013 30.3358 BFGS: 124 10:32:56 -924.341009 29.6276 BFGS: 125 10:32:56 -926.045360 28.8634 BFGS: 126 10:32:56 -927.542858 27.7921 BFGS: 127 10:32:57 -928.985075 26.8138 BFGS: 128 10:32:57 -930.303663 25.5054 BFGS: 129 10:32:57 -931.578352 24.5204 BFGS: 130 10:32:57 -932.798600 23.2375 BFGS: 131 10:32:57 -933.995136 22.2500 BFGS: 132 10:32:57 -935.173747 21.1968 BFGS: 133 10:32:57 -936.356070 20.1658 BFGS: 134 10:32:57 -937.535696 19.2084 BFGS: 135 10:32:57 -938.727692 18.2219 BFGS: 136 10:32:57 -939.921302 17.2757 BFGS: 137 10:32:57 -941.105311 17.7420 BFGS: 138 10:32:57 -942.285896 18.1121 BFGS: 139 10:32:57 -943.564029 18.4815 BFGS: 140 10:32:57 -944.840195 18.8236 BFGS: 141 10:32:57 -946.128605 19.0967 BFGS: 142 10:32:57 -947.412654 19.3623 BFGS: 143 10:32:57 -948.700488 19.5743 BFGS: 144 10:32:57 -949.982952 19.7931 BFGS: 145 10:32:57 -951.265689 19.9738 BFGS: 146 10:32:57 -952.543639 20.1603 BFGS: 147 10:32:58 -953.821805 20.3262 BFGS: 148 10:32:58 -955.098510 20.4907 BFGS: 149 10:32:58 -956.374417 20.7387 BFGS: 150 10:32:58 -957.648961 21.0609 BFGS: 151 10:32:58 -958.921114 21.3630 BFGS: 152 10:32:58 -960.193760 21.6948 BFGS: 153 10:32:58 -961.463406 21.9842 BFGS: 154 10:32:58 -962.734829 22.3351 BFGS: 155 10:32:58 -964.000564 22.6038 BFGS: 156 10:32:58 -965.268292 22.9770 BFGS: 157 10:32:58 -966.525773 23.2259 BFGS: 158 10:32:58 -967.788634 23.6093 BFGS: 159 10:32:58 -969.035222 23.8765 BFGS: 160 10:32:58 -970.287582 24.2264 BFGS: 161 10:32:58 -971.529701 24.5386 BFGS: 162 10:32:58 -972.811947 24.8231 BFGS: 163 10:32:58 -974.142820 25.1113 BFGS: 164 10:32:58 -975.525593 25.3070 BFGS: 165 10:32:58 -976.943750 25.5269 BFGS: 166 10:32:58 -978.392534 25.6458 BFGS: 167 10:32:58 -979.857444 25.7788 BFGS: 168 10:32:58 -981.333136 25.8464 BFGS: 169 10:32:59 -982.803222 25.9063 BFGS: 170 10:32:59 -984.269850 25.9510 BFGS: 171 10:32:59 -985.717324 25.9604 BFGS: 172 10:32:59 -987.161043 25.9995 BFGS: 173 10:32:59 -988.576854 25.9895 BFGS: 174 10:32:59 -989.990736 26.0086 BFGS: 175 10:32:59 -991.382696 26.0082 BFGS: 176 10:32:59 -992.768413 26.0100 BFGS: 177 10:32:59 -994.143816 26.0081 BFGS: 178 10:32:59 -995.514030 26.0002 BFGS: 179 10:32:59 -996.876730 25.9968 BFGS: 180 10:32:59 -998.234002 25.9866 BFGS: 181 10:32:59 -999.593275 25.9692 BFGS: 182 10:32:59 -1000.957638 25.9461 BFGS: 183 10:32:59 -1002.325886 25.9052 BFGS: 184 10:32:59 -1003.698481 25.8717 BFGS: 185 10:32:59 -1005.069509 25.8271 BFGS: 186 10:32:59 -1006.450033 25.7746 BFGS: 187 10:32:59 -1007.834203 25.7119 BFGS: 188 10:32:59 -1009.229409 25.6345 BFGS: 189 10:32:59 -1010.631001 25.5504 BFGS: 190 10:32:59 -1012.047131 25.4527 BFGS: 191 10:33:00 -1013.467823 25.3393 BFGS: 192 10:33:00 -1014.902155 25.2209 BFGS: 193 10:33:00 -1016.344012 25.0725 BFGS: 194 10:33:00 -1017.798066 24.9346 BFGS: 195 10:33:00 -1019.262594 24.7535 BFGS: 196 10:33:00 -1020.735643 24.5898 BFGS: 197 10:33:00 -1022.220126 24.3763 BFGS: 198 10:33:00 -1023.711712 24.1886 BFGS: 199 10:33:00 -1025.222207 23.9410 BFGS: 200 10:33:00 -1026.732346 23.7234 BFGS: 201 10:33:00 -1028.270270 23.4397 BFGS: 202 10:33:00 -1029.794613 23.2011 BFGS: 203 10:33:00 -1031.358837 22.8855 BFGS: 204 10:33:00 -1032.895858 22.6215 BFGS: 205 10:33:00 -1034.487288 22.2934 BFGS: 206 10:33:00 -1036.047516 21.9757 BFGS: 207 10:33:00 -1037.656481 21.6616 BFGS: 208 10:33:00 -1039.237437 21.2979 BFGS: 209 10:33:00 -1040.846362 20.9948 BFGS: 210 10:33:00 -1042.436968 20.6244 BFGS: 211 10:33:00 -1044.040201 20.3149 BFGS: 212 10:33:00 -1045.641132 19.9559 BFGS: 213 10:33:00 -1047.248558 19.6386 BFGS: 214 10:33:01 -1048.862483 19.2828 BFGS: 215 10:33:01 -1050.482312 18.9451 BFGS: 216 10:33:01 -1052.115061 18.5824 BFGS: 217 10:33:01 -1053.766892 18.1906 BFGS: 218 10:33:01 -1055.448016 17.8334 BFGS: 219 10:33:01 -1057.133661 17.1978 BFGS: 220 10:33:01 -1058.860839 16.5619 BFGS: 221 10:33:01 -1060.718859 15.9222 BFGS: 222 10:33:01 -1062.715038 16.2545 BFGS: 223 10:33:01 -1064.846626 16.6266 BFGS: 224 10:33:01 -1066.933701 16.8389 BFGS: 225 10:33:01 -1068.321223 16.5393 BFGS: 226 10:33:01 -1069.441238 14.5484 BFGS: 227 10:33:01 -1070.413699 13.2826 BFGS: 228 10:33:01 -1071.288850 11.9693 BFGS: 229 10:33:01 -1072.207237 11.9421 BFGS: 230 10:33:01 -1073.005597 10.8441 BFGS: 231 10:33:01 -1073.889101 10.2215 BFGS: 232 10:33:01 -1074.724164 9.8111 BFGS: 233 10:33:01 -1075.577537 10.0307 BFGS: 234 10:33:01 -1076.385135 10.1749 BFGS: 235 10:33:01 -1077.155032 10.3186 BFGS: 236 10:33:02 -1077.869815 10.3457 BFGS: 237 10:33:02 -1078.528746 10.2194 BFGS: 238 10:33:02 -1079.144625 10.2029 BFGS: 239 10:33:02 -1079.749600 10.2043 BFGS: 240 10:33:02 -1080.312464 9.9686 BFGS: 241 10:33:02 -1080.859340 9.7588 BFGS: 242 10:33:02 -1081.422223 9.4531 BFGS: 243 10:33:02 -1081.983746 9.2056 BFGS: 244 10:33:02 -1082.553767 8.9070 BFGS: 245 10:33:02 -1083.114153 8.6660 BFGS: 246 10:33:02 -1083.671981 8.9009 BFGS: 247 10:33:02 -1084.212906 9.1405 BFGS: 248 10:33:02 -1084.734030 9.3880 BFGS: 249 10:33:02 -1085.242066 9.6292 BFGS: 250 10:33:02 -1085.736458 9.8690 BFGS: 251 10:33:02 -1086.222122 10.1075 BFGS: 252 10:33:02 -1086.698606 10.3333 BFGS: 253 10:33:02 -1087.169882 10.5559 BFGS: 254 10:33:02 -1087.635138 10.7609 BFGS: 255 10:33:02 -1088.098449 10.9561 BFGS: 256 10:33:02 -1088.558816 11.1268 BFGS: 257 10:33:03 -1089.020004 11.2834 BFGS: 258 10:33:03 -1089.480631 11.4068 BFGS: 259 10:33:03 -1089.944463 11.5137 BFGS: 260 10:33:03 -1090.410066 11.5795 BFGS: 261 10:33:03 -1090.880973 11.6275 BFGS: 262 10:33:03 -1091.354605 11.6246 BFGS: 263 10:33:03 -1091.835150 11.6074 BFGS: 264 10:33:03 -1092.319741 11.5269 BFGS: 265 10:33:03 -1092.812221 11.4427 BFGS: 266 10:33:03 -1093.307916 11.4458 BFGS: 267 10:33:03 -1093.810782 11.2820 BFGS: 268 10:33:03 -1094.313701 11.2980 BFGS: 269 10:33:03 -1094.819403 11.0747 BFGS: 270 10:33:03 -1095.318746 11.0754 BFGS: 271 10:33:03 -1095.811033 10.8246 BFGS: 272 10:33:03 -1096.288301 10.8034 BFGS: 273 10:33:03 -1096.733125 10.5723 BFGS: 274 10:33:03 -1097.142222 10.5452 BFGS: 275 10:33:03 -1097.501702 10.3726 BFGS: 276 10:33:03 -1097.833201 10.3488 BFGS: 277 10:33:03 -1098.130974 10.2250 BFGS: 278 10:33:03 -1098.406788 10.2043 BFGS: 279 10:33:03 -1098.659203 10.1250 BFGS: 280 10:33:04 -1098.894669 10.1021 BFGS: 281 10:33:04 -1099.114043 10.0515 BFGS: 282 10:33:04 -1099.321770 10.0097 BFGS: 283 10:33:04 -1099.520869 9.9979 BFGS: 284 10:33:04 -1099.714213 9.9141 BFGS: 285 10:33:04 -1099.907102 9.9489 BFGS: 286 10:33:04 -1100.098781 9.7984 BFGS: 287 10:33:04 -1100.298128 9.8666 BFGS: 288 10:33:04 -1100.501027 9.6833 BFGS: 289 10:33:04 -1100.717215 9.7038 BFGS: 290 10:33:04 -1100.942293 9.5382 BFGS: 291 10:33:04 -1101.183108 9.4793 BFGS: 292 10:33:04 -1101.436015 9.3194 BFGS: 293 10:33:04 -1101.703860 9.1902 BFGS: 294 10:33:04 -1101.985384 9.0079 BFGS: 295 10:33:04 -1102.282940 8.8200 BFGS: 296 10:33:04 -1102.600074 8.5914 BFGS: 297 10:33:04 -1102.939997 8.3363 BFGS: 298 10:33:04 -1103.291452 8.2104 BFGS: 299 10:33:04 -1103.627883 8.4356 BFGS: 300 10:33:04 -1103.956090 8.6512 BFGS: 301 10:33:04 -1104.287814 8.8374 BFGS: 302 10:33:04 -1104.615609 9.0314 BFGS: 303 10:33:05 -1104.944378 9.2162 BFGS: 304 10:33:05 -1105.266312 9.3847 BFGS: 305 10:33:05 -1105.597475 9.5104 BFGS: 306 10:33:05 -1105.955223 9.4775 BFGS: 307 10:33:05 -1106.304753 9.1756 BFGS: 308 10:33:05 -1106.679395 8.5875 BFGS: 309 10:33:05 -1107.046241 8.4536 BFGS: 310 10:33:05 -1107.318032 7.9855 BFGS: 311 10:33:05 -1107.583187 7.6033 BFGS: 312 10:33:05 -1107.867079 7.1203 BFGS: 313 10:33:05 -1108.180173 6.8277 BFGS: 314 10:33:05 -1108.523799 6.6743 BFGS: 315 10:33:05 -1108.887098 6.9946 BFGS: 316 10:33:05 -1109.259805 7.3167 BFGS: 317 10:33:05 -1109.634040 7.6343 BFGS: 318 10:33:05 -1110.012171 7.9071 BFGS: 319 10:33:05 -1110.403452 8.1448 BFGS: 320 10:33:05 -1110.816569 8.3347 BFGS: 321 10:33:05 -1111.261055 8.5108 BFGS: 322 10:33:05 -1111.736427 8.7235 BFGS: 323 10:33:05 -1112.195681 9.0012 BFGS: 324 10:33:05 -1112.609344 9.3210 BFGS: 325 10:33:06 -1113.337556 9.0482 BFGS: 326 10:33:06 -1114.003776 10.8582 BFGS: 327 10:33:06 -1114.814992 13.4010 BFGS: 328 10:33:06 -1115.827301 16.4583 BFGS: 329 10:33:06 -1117.199724 19.9001 BFGS: 330 10:33:06 -1118.103984 21.0126 BFGS: 331 10:33:06 -1119.054070 21.6791 BFGS: 332 10:33:06 -1119.957551 21.8177 BFGS: 333 10:33:06 -1121.003246 22.0325 BFGS: 334 10:33:06 -1122.007306 21.8371 BFGS: 335 10:33:06 -1123.106018 21.5020 BFGS: 336 10:33:06 -1124.183884 20.8502 BFGS: 337 10:33:06 -1125.306680 20.0307 BFGS: 338 10:33:06 -1126.293387 18.8546 BFGS: 339 10:33:06 -1127.332559 17.5993 BFGS: 340 10:33:06 -1128.140498 15.9134 BFGS: 341 10:33:06 -1128.973219 14.2501 BFGS: 342 10:33:06 -1129.637160 12.2644 BFGS: 343 10:33:06 -1130.271308 10.3635 BFGS: 344 10:33:06 -1130.819230 8.5836 BFGS: 345 10:33:06 -1131.347326 7.5532 BFGS: 346 10:33:06 -1131.835676 6.6836 BFGS: 347 10:33:07 -1132.302392 5.5771 BFGS: 348 10:33:07 -1132.779257 4.7675 BFGS: 349 10:33:07 -1133.217951 4.9498 BFGS: 350 10:33:07 -1133.662463 5.0781 BFGS: 351 10:33:07 -1134.083730 5.1422 BFGS: 352 10:33:07 -1134.500090 5.1103 BFGS: 353 10:33:07 -1134.887026 5.0443 BFGS: 354 10:33:07 -1135.262537 4.8639 BFGS: 355 10:33:07 -1135.602091 4.8773 BFGS: 356 10:33:07 -1135.923182 5.0067 BFGS: 357 10:33:07 -1136.212155 5.1042 BFGS: 358 10:33:07 -1136.474501 5.1143 BFGS: 359 10:33:07 -1136.713763 5.1159 BFGS: 360 10:33:07 -1136.921973 4.9829 BFGS: 361 10:33:07 -1137.113375 4.8613 BFGS: 362 10:33:07 -1137.275274 4.5699 BFGS: 363 10:33:07 -1137.426314 4.2983 BFGS: 364 10:33:07 -1137.555046 3.8601 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1.0634 BFGS: 673 10:33:22 -1168.499515 1.0628 BFGS: 674 10:33:23 -1168.499526 1.0654 BFGS: 675 10:33:23 -1168.499533 1.0683 BFGS: 676 10:33:23 -1168.499537 1.0706 BFGS: 677 10:33:23 -1168.499540 1.0717 BFGS: 678 10:33:23 -1168.499541 1.0716 BFGS: 679 10:33:23 -1168.499542 1.0708 BFGS: 680 10:33:23 -1168.499542 1.0701 BFGS: 681 10:33:23 -1168.499543 1.0692 BFGS: 682 10:33:23 -1168.499543 1.0689 BFGS: 683 10:33:23 -1168.499543 1.0689 BFGS: 684 10:33:23 -1168.499543 1.0690 BFGS: 685 10:33:23 -1168.499543 1.0692 BFGS: 686 10:33:23 -1168.499543 1.0693 BFGS: 687 10:33:23 -1168.499543 1.0694 BFGS: 688 10:33:23 -1168.499543 1.0693 BFGS: 689 10:33:23 -1168.499543 1.0692 BFGS: 690 10:33:23 -1168.499543 1.0692 BFGS: 691 10:33:24 -1168.499543 1.0691 BFGS: 692 10:33:24 -1168.499543 1.0691 BFGS: 693 10:33:24 -1168.499543 1.0691 BFGS: 694 10:33:24 -1168.499543 1.0691 BFGS: 695 10:33:24 -1168.499543 1.0691 BFGS: 696 10:33:24 -1168.499543 1.0691 BFGS: 697 10:33:24 -1168.499544 1.0692 BFGS: 698 10:33:24 -1168.499544 1.0695 BFGS: 699 10:33:24 -1168.499545 1.0699 BFGS: 700 10:33:24 -1168.499547 1.0706 BFGS: 701 10:33:24 -1168.499554 1.0718 BFGS: 702 10:33:24 -1168.499571 1.0738 BFGS: 703 10:33:25 -1168.499617 1.0770 BFGS: 704 10:33:25 -1168.499735 1.0822 BFGS: 705 10:33:25 -1168.500044 1.0909 BFGS: 706 10:33:25 -1168.500853 1.1407 BFGS: 707 10:33:25 -1168.502960 1.2198 BFGS: 708 10:33:25 -1168.508415 1.3427 BFGS: 709 10:33:25 -1168.522278 1.5233 BFGS: 710 10:33:25 -1168.555957 1.7561 BFGS: 711 10:33:25 -1168.612457 1.8882 BFGS: 712 10:33:25 -1168.683681 1.8522 BFGS: 713 10:33:25 -1168.749522 1.6851 BFGS: 714 10:33:26 -1168.809342 1.4338 BFGS: 715 10:33:26 -1168.861166 1.1181 BFGS: 716 10:33:26 -1168.901832 0.7453 BFGS: 717 10:33:26 -1168.926780 0.3607 BFGS: 718 10:33:26 -1168.933806 0.0379 BFGS: 719 10:33:26 -1168.933892 0.0142 BFGS: 720 10:33:26 -1168.933917 0.0025 BFGS: 721 10:33:26 -1168.933918 0.0007 BFGS: 722 10:33:26 -1168.933918 0.0004 BFGS: 723 10:33:26 -1168.933918 0.0002 BFGS: 724 10:33:27 -1168.933918 0.0000 BFGS: 725 10:33:27 -1168.933918 0.0000 BFGS: 726 10:33:27 -1168.933918 0.0000 BFGS: 727 10:33:27 -1168.933918 0.0000 BFGS: 728 10:33:27 -1168.933918 0.0000 BFGS: 729 10:33:27 -1168.933918 0.0000 BFGS: 730 10:33:27 -1168.933918 0.0000 BFGS: 731 10:33:27 -1168.933918 0.0000 BFGS: 732 10:33:28 -1168.933918 0.0000 BFGS: 733 10:33:28 -1168.933918 0.0000 BFGS: 734 10:33:28 -1168.933918 0.0000 Minimization converged after 734 steps. Maximum force component: 7.909340607345449e-09 eV/Angstrom Maximum stress component: 6.506323191001355e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', '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'] basis = [[0.86521513 0.09320185 0.72285205] [0.13478487 0.59320185 0.77714795] [0.13478487 0.90679815 0.27714795] [0.86521513 0.40679815 0.22285205] [0.09621381 0.24901149 0.52823935] [0.90378619 0.74901149 0.97176065] [0.90378619 0.75098851 0.47176065] [0.09621381 0.25098851 0.02823935] [0.59020033 0.46360175 0.98571514] [0.40979967 0.96360175 0.51428486] [0.40979967 0.53639825 0.01428486] [0.59020033 0.03639825 0.48571514] [0.39514719 0.96853931 0.03608055] [0.60485281 0.46853931 0.46391945] [0.60485281 0.03146069 0.96391945] [0.39514719 0.53146069 0.53608055] [0.6613628 0.95311063 0.06413557] [0.3386372 0.45311063 0.43586443] [0.3386372 0.04688937 0.93586443] [0.6613628 0.54688937 0.56413557] [0.44516196 0.87791912 0.96164444] [0.55483804 0.37791912 0.53835556] [0.55483804 0.12208088 0.03835556] [0.44516196 0.62208088 0.46164444] [0.40319118 0.93889509 0.13890615] [0.59680882 0.43889509 0.36109385] [0.59680882 0.06110491 0.86109385] [0.40319118 0.56110491 0.63890615] [0.55704254 0.82113763 0.23003813] [0.44295746 0.32113763 0.26996187] [0.44295746 0.17886237 0.76996187] [0.55704254 0.67886237 0.73003813] [0.39577638 0.5403306 0.36119844] [0.60422362 0.0403306 0.13880156] [0.60422362 0.4596694 0.63880156] [0.39577638 0.9596694 0.86119844] [0.53940496 0.75019876 0.09611601] [0.46059504 0.25019876 0.40388399] [0.46059504 0.24980124 0.90388399] [0.53940496 0.74980124 0.59611601] [0.39019912 0.5800809 0.22608686] [0.60980088 0.0800809 0.27391314] [0.60980088 0.4199191 0.77391314] [0.39019912 0.9199191 0.72608686]] cellpar = Cell([[5.412358107972395, 1.465510217223941e-18, -0.6381352661092542], [-8.81949279579004e-18, 7.036706970294687, 2.5556963538410888e-17], [-5.731777403073241, 3.7939396306983347e-17, 11.637641134340985]]) forces = [[ 2.17964845e-09 1.19406658e-09 3.88030786e-09] [-2.17964845e-09 1.19406658e-09 -3.88030786e-09] [-2.17964845e-09 -1.19406658e-09 -3.88030786e-09] [ 2.17964845e-09 -1.19406658e-09 3.88030786e-09] [-2.57496432e-10 1.48199953e-09 4.25619467e-10] [ 2.57496432e-10 1.48199953e-09 -4.25619467e-10] [ 2.57496432e-10 -1.48199953e-09 -4.25619467e-10] [-2.57496432e-10 -1.48199953e-09 4.25619467e-10] [-3.85774251e-09 -9.87942258e-10 4.84515294e-10] [ 3.85774251e-09 -9.87942258e-10 -4.84515294e-10] [ 3.85774251e-09 9.87942258e-10 -4.84515294e-10] [-3.85774251e-09 9.87942258e-10 4.84515294e-10] [-9.00091529e-10 -2.21322185e-09 3.09630847e-09] [ 9.00091529e-10 -2.21322185e-09 -3.09630847e-09] [ 9.00091529e-10 2.21322185e-09 -3.09630847e-09] [-9.00091529e-10 2.21322185e-09 3.09630847e-09] [ 1.62452415e-09 2.26576484e-09 5.27673154e-09] [-1.62452415e-09 2.26576484e-09 -5.27673154e-09] [-1.62452415e-09 -2.26576484e-09 -5.27673154e-09] [ 1.62452415e-09 -2.26576484e-09 5.27673154e-09] [ 7.17133344e-10 -7.90934061e-09 4.04915378e-10] [-7.17133344e-10 -7.90934061e-09 -4.04915378e-10] [-7.17133344e-10 7.90934061e-09 -4.04915378e-10] [ 7.17133344e-10 7.90934061e-09 4.04915378e-10] [-4.83643689e-10 -9.60367167e-10 2.38662227e-09] [ 4.83643689e-10 -9.60367167e-10 -2.38662227e-09] [ 4.83643689e-10 9.60367167e-10 -2.38662227e-09] [-4.83643689e-10 9.60367167e-10 2.38662227e-09] [ 8.57495428e-10 1.53203068e-09 -1.08790167e-09] [-8.57495428e-10 1.53203068e-09 1.08790167e-09] [-8.57495428e-10 -1.53203068e-09 1.08790167e-09] [ 8.57495428e-10 -1.53203068e-09 -1.08790167e-09] [-1.34017691e-09 -1.41648079e-09 2.23906987e-09] [ 1.34017691e-09 -1.41648079e-09 -2.23906987e-09] [ 1.34017691e-09 1.41648079e-09 -2.23906987e-09] [-1.34017691e-09 1.41648079e-09 2.23906987e-09] [-2.94168585e-10 -2.76961281e-09 -3.76519429e-09] [ 2.94168585e-10 -2.76961281e-09 3.76519429e-09] [ 2.94168585e-10 2.76961281e-09 3.76519429e-09] [-2.94168585e-10 2.76961281e-09 -3.76519429e-09] [-9.90025823e-11 9.74229030e-10 -5.18805009e-10] [ 9.90025823e-11 9.74229030e-10 5.18805009e-10] [ 9.90025823e-11 -9.74229030e-10 5.18805009e-10] [-9.90025823e-11 -9.74229030e-10 -5.18805009e-10]] stress = [-4.18050739e-11 -6.50632319e-11 -1.94282447e-11 -4.52178279e-27 3.61220144e-11 8.59155956e-27] energy per atom = -26.56667994640259 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0