element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_141_cehi_gh Parameter names: ['a', 'c/a', 'z2', 'x3', 'y4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8543', '3.5067033', '0.93502464', '0.30773432', '0.5352604', '0.60301947', '0.046512373', '0.94304335', '0.3287433', '0.031106113', '0.41853463'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0. 0.06002464] [0. 0.2852604 0.72801947] [0.3287433 0.78110611 0.54353463] [0.30773432 0.30773432 0. ] [0. 0.79651237 0.06804335]] spacegroup = 141 cell = [[7.8543, 0, 0], [0, 7.8543, 0], [0, 0, 27.5427]] ========================================= Step Time Energy fmax BFGS: 0 16:16:20 -394.293059 23.765133 BFGS: 1 16:16:20 -429.929380 20.082380 BFGS: 2 16:16:21 -466.155715 18.038152 BFGS: 3 16:16:21 -506.879778 17.336090 BFGS: 4 16:16:22 -537.822797 12.949710 BFGS: 5 16:16:22 -566.435793 10.568225 BFGS: 6 16:16:22 -591.840809 8.523650 BFGS: 7 16:16:22 -611.073734 6.300449 BFGS: 8 16:16:22 -624.550923 5.208838 BFGS: 9 16:16:23 -635.051285 4.888571 BFGS: 10 16:16:23 -640.631726 4.866028 BFGS: 11 16:16:24 -644.238840 4.816752 BFGS: 12 16:16:24 -647.221279 4.685794 BFGS: 13 16:16:25 -649.941329 4.390587 BFGS: 14 16:16:25 -652.426041 4.629671 BFGS: 15 16:16:26 -654.584480 4.801479 BFGS: 16 16:16:26 -656.350943 4.841464 BFGS: 17 16:16:27 -657.791221 4.762883 BFGS: 18 16:16:27 -659.070240 4.609751 BFGS: 19 16:16:27 -660.279497 4.426472 BFGS: 20 16:16:27 -661.433686 4.244491 BFGS: 21 16:16:28 -662.522293 4.075003 BFGS: 22 16:16:28 -663.540513 3.921651 BFGS: 23 16:16:28 -664.490009 3.782415 BFGS: 24 16:16:29 -665.373482 3.655539 BFGS: 25 16:16:29 -666.195749 3.540127 BFGS: 26 16:16:30 -666.963103 3.437043 BFGS: 27 16:16:30 -667.680476 3.338441 BFGS: 28 16:16:31 -668.354631 3.247028 BFGS: 29 16:16:31 -668.991190 3.162043 BFGS: 30 16:16:32 -669.595419 3.082842 BFGS: 31 16:16:32 -670.172157 3.008872 BFGS: 32 16:16:33 -670.725821 2.939657 BFGS: 33 16:16:33 -671.260445 2.874787 BFGS: 34 16:16:34 -671.779703 2.813909 BFGS: 35 16:16:34 -672.286949 2.756709 BFGS: 36 16:16:35 -672.785244 2.702913 BFGS: 37 16:16:35 -673.277387 2.652269 BFGS: 38 16:16:36 -673.765927 2.604538 BFGS: 39 16:16:36 -674.253150 2.559484 BFGS: 40 16:16:37 -674.741014 2.516854 BFGS: 41 16:16:37 -675.230911 2.476344 BFGS: 42 16:16:37 -675.722313 2.437497 BFGS: 43 16:16:37 -676.218527 2.400058 BFGS: 44 16:16:38 -676.721620 2.363986 BFGS: 45 16:16:38 -677.234710 2.329378 BFGS: 46 16:16:39 -677.761782 2.296407 BFGS: 47 16:16:39 -678.308263 2.265327 BFGS: 48 16:16:40 -678.881845 2.236512 BFGS: 49 16:16:40 -679.493992 2.210526 BFGS: 50 16:16:41 -680.162727 2.188263 BFGS: 51 16:16:41 -680.918101 2.171224 BFGS: 52 16:16:42 -681.813474 2.371620 BFGS: 53 16:16:42 -682.950425 2.845632 BFGS: 54 16:16:42 -684.530181 3.569622 BFGS: 55 16:16:42 -686.905920 4.762604 BFGS: 56 16:16:43 -689.851728 6.281128 BFGS: 57 16:16:43 -693.523467 8.009169 BFGS: 58 16:16:43 -697.897092 9.079634 BFGS: 59 16:16:44 -702.220150 5.949282 BFGS: 60 16:16:44 -703.867220 13.112651 BFGS: 61 16:16:45 -705.832636 5.288421 BFGS: 62 16:16:45 -706.889091 3.794740 BFGS: 63 16:16:45 -707.717547 2.912140 BFGS: 64 16:16:46 -708.430559 2.927064 BFGS: 65 16:16:46 -709.078970 2.938510 BFGS: 66 16:16:46 -709.688783 2.947336 BFGS: 67 16:16:47 -710.274454 2.954229 BFGS: 68 16:16:47 -710.844616 2.959718 BFGS: 69 16:16:47 -711.404745 2.964209 BFGS: 70 16:16:48 -711.958499 2.968016 BFGS: 71 16:16:48 -712.508424 2.971393 BFGS: 72 16:16:48 -713.057019 2.981035 BFGS: 73 16:16:49 -713.605810 2.984307 BFGS: 74 16:16:49 -714.154779 2.987736 BFGS: 75 16:16:49 -714.704391 2.991367 BFGS: 76 16:16:50 -715.255373 2.998482 BFGS: 77 16:16:50 -715.807572 3.078218 BFGS: 78 16:16:51 -716.361540 3.389577 BFGS: 79 16:16:51 -716.917796 3.705396 BFGS: 80 16:16:51 -717.496854 4.049400 BFGS: 81 16:16:52 -718.117521 4.362908 BFGS: 82 16:16:52 -718.802458 4.622212 BFGS: 83 16:16:53 -719.573254 4.815276 BFGS: 84 16:16:53 -720.454534 4.938301 BFGS: 85 16:16:53 -721.479077 4.990649 BFGS: 86 16:16:53 -722.695639 4.971416 BFGS: 87 16:16:54 -724.182375 4.877095 BFGS: 88 16:16:54 -726.073526 4.703514 BFGS: 89 16:16:55 -728.630387 4.420354 BFGS: 90 16:16:55 -732.339796 4.821766 BFGS: 91 16:16:55 -736.845305 5.942797 BFGS: 92 16:16:56 -742.434033 7.469859 BFGS: 93 16:16:56 -749.444157 9.422081 BFGS: 94 16:16:56 -758.137284 11.554993 BFGS: 95 16:16:57 -768.263751 12.698628 BFGS: 96 16:16:57 -777.641438 8.875179 BFGS: 97 16:16:57 -779.622166 12.092222 BFGS: 98 16:16:58 -781.957552 3.899438 BFGS: 99 16:16:58 -782.597683 3.707121 BFGS: 100 16:16:58 -783.124734 3.158079 BFGS: 101 16:16:59 -783.594941 2.764168 BFGS: 102 16:16:59 -784.037454 2.747807 BFGS: 103 16:16:59 -784.465036 2.733274 BFGS: 104 16:17:00 -784.884882 2.720335 BFGS: 105 16:17:00 -785.301111 2.708814 BFGS: 106 16:17:00 -785.716219 2.698610 BFGS: 107 16:17:00 -786.132238 2.687026 BFGS: 108 16:17:01 -786.550447 2.679263 BFGS: 109 16:17:01 -786.970438 2.672735 BFGS: 110 16:17:03 -787.392355 2.667037 BFGS: 111 16:17:04 -787.816355 2.662178 BFGS: 112 16:17:04 -788.242235 2.658024 BFGS: 113 16:17:05 -788.669237 2.654388 BFGS: 114 16:17:06 -789.101530 2.652993 BFGS: 115 16:17:06 -789.541289 2.651646 BFGS: 116 16:17:07 -789.990964 2.652063 BFGS: 117 16:17:07 -790.452901 2.654414 BFGS: 118 16:17:08 -790.929477 2.659094 BFGS: 119 16:17:09 -791.422954 2.666440 BFGS: 120 16:17:09 -791.935537 2.713496 BFGS: 121 16:17:10 -792.469358 2.770774 BFGS: 122 16:17:10 -793.026506 2.820566 BFGS: 123 16:17:10 -793.609050 2.935870 BFGS: 124 16:17:11 -794.219140 3.036293 BFGS: 125 16:17:11 -794.859803 3.125982 BFGS: 126 16:17:12 -795.532117 3.203193 BFGS: 127 16:17:12 -796.238503 3.268025 BFGS: 128 16:17:13 -796.981500 3.320699 BFGS: 129 16:17:13 -797.763886 3.361461 BFGS: 130 16:17:14 -798.588761 3.390584 BFGS: 131 16:17:14 -799.459645 3.408325 BFGS: 132 16:17:15 -800.380660 3.414908 BFGS: 133 16:17:15 -801.356387 3.411969 BFGS: 134 16:17:16 -802.393092 3.397535 BFGS: 135 16:17:16 -803.497548 3.403920 BFGS: 136 16:17:17 -804.678441 3.507263 BFGS: 137 16:17:17 -805.946314 3.619275 BFGS: 138 16:17:18 -807.316026 3.742276 BFGS: 139 16:17:18 -808.805124 3.878091 BFGS: 140 16:17:19 -810.437558 4.028408 BFGS: 141 16:17:19 -812.247825 4.195050 BFGS: 142 16:17:19 -814.287193 4.383372 BFGS: 143 16:17:20 -816.606973 4.596018 BFGS: 144 16:17:20 -819.293606 4.837957 BFGS: 145 16:17:21 -822.470070 5.116020 BFGS: 146 16:17:21 -826.315715 5.438813 BFGS: 147 16:17:22 -831.094578 5.820875 BFGS: 148 16:17:23 -837.192404 6.265056 BFGS: 149 16:17:23 -845.180256 6.789383 BFGS: 150 16:17:23 -855.811450 7.467095 BFGS: 151 16:17:24 -869.791684 8.652174 BFGS: 152 16:17:24 -884.503901 8.156963 BFGS: 153 16:17:25 -891.386808 7.729014 BFGS: 154 16:17:25 -893.034464 7.566322 BFGS: 155 16:17:26 -894.346874 7.486987 BFGS: 156 16:17:26 -895.565661 7.428220 BFGS: 157 16:17:26 -896.722706 7.378434 BFGS: 158 16:17:27 -897.829731 7.334005 BFGS: 159 16:17:27 -898.894692 7.293296 BFGS: 160 16:17:27 -899.924207 7.259477 BFGS: 161 16:17:27 -900.923471 7.224177 BFGS: 162 16:17:27 -901.897323 7.190505 BFGS: 163 16:17:27 -902.849432 7.158348 BFGS: 164 16:17:28 -903.782866 7.127550 BFGS: 165 16:17:28 -904.700169 7.097978 BFGS: 166 16:17:28 -905.603459 7.069524 BFGS: 167 16:17:29 -906.494937 7.044817 BFGS: 168 16:17:29 -907.375090 7.019031 BFGS: 169 16:17:29 -908.246142 6.996221 BFGS: 170 16:17:30 -909.109193 6.971246 BFGS: 171 16:17:30 -909.964673 6.947319 BFGS: 172 16:17:30 -910.813477 6.924156 BFGS: 173 16:17:31 -911.656494 6.907051 BFGS: 174 16:17:31 -912.494262 6.885526 BFGS: 175 16:17:31 -913.327175 6.864427 BFGS: 176 16:17:31 -914.155750 6.843860 BFGS: 177 16:17:31 -914.980392 6.823845 BFGS: 178 16:17:32 -915.801462 6.804371 BFGS: 179 16:17:32 -916.619281 6.785420 BFGS: 180 16:17:32 -917.434139 6.766973 BFGS: 181 16:17:33 -918.246301 6.749012 BFGS: 182 16:17:33 -919.056006 6.731523 BFGS: 183 16:17:33 -919.863477 6.714490 BFGS: 184 16:17:33 -920.668968 6.697993 BFGS: 185 16:17:34 -921.473575 6.681558 BFGS: 186 16:17:34 -922.276354 6.665781 BFGS: 187 16:17:34 -923.077996 6.654738 BFGS: 188 16:17:34 -923.877638 6.639843 BFGS: 189 16:17:35 -924.675608 6.626220 BFGS: 190 16:17:35 -925.472978 6.612889 BFGS: 191 16:17:35 -926.268990 6.599959 BFGS: 192 16:17:35 -927.064197 6.587376 BFGS: 193 16:17:36 -927.859908 6.574476 BFGS: 194 16:17:36 -928.655843 6.561459 BFGS: 195 16:17:37 -929.452017 6.548372 BFGS: 196 16:17:37 -930.248453 6.535235 BFGS: 197 16:17:38 -931.045172 6.522061 BFGS: 198 16:17:38 -931.842307 6.510577 BFGS: 199 16:17:38 -932.640118 6.498862 BFGS: 200 16:17:39 -933.439150 6.490287 BFGS: 201 16:17:39 -934.238412 6.476965 BFGS: 202 16:17:40 -935.038188 6.463629 BFGS: 203 16:17:40 -935.838388 6.450383 BFGS: 204 16:17:40 -936.639007 6.437169 BFGS: 205 16:17:41 -937.440045 6.423980 BFGS: 206 16:17:41 -938.241505 6.410814 BFGS: 207 16:17:42 -939.043396 6.397674 BFGS: 208 16:17:42 -939.845725 6.384565 BFGS: 209 16:17:42 -940.648504 6.371491 BFGS: 210 16:17:43 -941.451747 6.358458 BFGS: 211 16:17:43 -942.255788 6.349526 BFGS: 212 16:17:43 -943.061411 6.336126 BFGS: 213 16:17:44 -943.867514 6.324833 BFGS: 214 16:17:44 -944.674165 6.312684 BFGS: 215 16:17:44 -945.481183 6.299949 BFGS: 216 16:17:44 -946.288803 6.287292 BFGS: 217 16:17:45 -947.097023 6.274729 BFGS: 218 16:17:45 -947.905853 6.262264 BFGS: 219 16:17:45 -948.715363 6.254126 BFGS: 220 16:17:45 -949.526370 6.245663 BFGS: 221 16:17:46 -950.338686 6.233354 BFGS: 222 16:17:46 -951.151274 6.221527 BFGS: 223 16:17:46 -951.964386 6.209802 BFGS: 224 16:17:47 -952.778536 6.203975 BFGS: 225 16:17:47 -953.594176 6.192793 BFGS: 226 16:17:47 -954.410267 6.181610 BFGS: 227 16:17:48 -955.226980 6.170586 BFGS: 228 16:17:48 -956.044484 6.159781 BFGS: 229 16:17:49 -956.864798 6.150205 BFGS: 230 16:17:49 -957.685523 6.139968 BFGS: 231 16:17:50 -958.507207 6.133146 BFGS: 232 16:17:50 -959.329684 6.122657 BFGS: 233 16:17:50 -960.153082 6.112745 BFGS: 234 16:17:51 -960.977522 6.103106 BFGS: 235 16:17:51 -961.803060 6.094427 BFGS: 236 16:17:51 -962.629799 6.085451 BFGS: 237 16:17:52 -963.457717 6.076659 BFGS: 238 16:17:52 -964.286840 6.068177 BFGS: 239 16:17:53 -965.117213 6.060012 BFGS: 240 16:17:53 -965.948878 6.052175 BFGS: 241 16:17:53 -966.782065 6.046988 BFGS: 242 16:17:54 -967.617466 6.040653 BFGS: 243 16:17:54 -968.454526 6.033792 BFGS: 244 16:17:55 -969.293291 6.029537 BFGS: 245 16:17:55 -970.133794 6.023776 BFGS: 246 16:17:56 -970.975987 6.018243 BFGS: 247 16:17:56 -971.819869 6.013184 BFGS: 248 16:17:56 -972.665485 6.008588 BFGS: 249 16:17:57 -973.512882 6.004470 BFGS: 250 16:17:57 -974.362117 6.000845 BFGS: 251 16:17:58 -975.213248 5.997727 BFGS: 252 16:17:58 -976.066612 5.996953 BFGS: 253 16:17:58 -976.922741 5.994997 BFGS: 254 16:17:59 -977.780917 5.994169 BFGS: 255 16:17:59 -978.641557 5.993485 BFGS: 256 16:17:59 -979.504424 5.993295 BFGS: 257 16:18:00 -980.369589 5.993704 BFGS: 258 16:18:00 -981.237140 5.994743 BFGS: 259 16:18:00 -982.107526 5.999911 BFGS: 260 16:18:01 -982.981056 6.004578 BFGS: 261 16:18:01 -983.857605 6.007500 BFGS: 262 16:18:01 -984.736659 6.011609 BFGS: 263 16:18:02 -985.618489 6.016414 BFGS: 264 16:18:02 -986.503232 6.022002 BFGS: 265 16:18:03 -987.391018 6.028389 BFGS: 266 16:18:03 -988.281967 6.035608 BFGS: 267 16:18:03 -989.176201 6.043686 BFGS: 268 16:18:04 -990.073957 6.054552 BFGS: 269 16:18:04 -990.975895 6.064957 BFGS: 270 16:18:04 -991.881596 6.075916 BFGS: 271 16:18:05 -992.791074 6.087809 BFGS: 272 16:18:05 -993.704449 6.100668 BFGS: 273 16:18:06 -994.621862 6.114542 BFGS: 274 16:18:06 -995.543462 6.129470 BFGS: 275 16:18:06 -996.469407 6.145489 BFGS: 276 16:18:07 -997.399856 6.162632 BFGS: 277 16:18:07 -998.334975 6.180936 BFGS: 278 16:18:07 -999.274931 6.200433 BFGS: 279 16:18:08 -1000.219901 6.221158 BFGS: 280 16:18:08 -1001.170064 6.243145 BFGS: 281 16:18:08 -1002.125606 6.266429 BFGS: 282 16:18:09 -1003.086721 6.291044 BFGS: 283 16:18:09 -1004.053607 6.317026 BFGS: 284 16:18:09 -1005.026471 6.344409 BFGS: 285 16:18:10 -1006.005527 6.373229 BFGS: 286 16:18:10 -1006.990997 6.403523 BFGS: 287 16:18:10 -1007.983109 6.435326 BFGS: 288 16:18:11 -1008.982102 6.468675 BFGS: 289 16:18:11 -1009.988220 6.503606 BFGS: 290 16:18:11 -1011.002509 6.543165 BFGS: 291 16:18:12 -1012.025334 6.581739 BFGS: 292 16:18:12 -1013.056118 6.621847 BFGS: 293 16:18:13 -1014.095578 6.665676 BFGS: 294 16:18:13 -1015.144308 6.709252 BFGS: 295 16:18:14 -1016.201740 6.754754 BFGS: 296 16:18:14 -1017.268237 6.802042 BFGS: 297 16:18:15 -1018.344322 6.855101 BFGS: 298 16:18:15 -1019.430212 6.905871 BFGS: 299 16:18:16 -1020.526206 6.960769 BFGS: 300 16:18:16 -1021.632373 7.015651 BFGS: 301 16:18:17 -1022.749812 7.072694 BFGS: 302 16:18:17 -1023.879499 7.136162 BFGS: 303 16:18:17 -1025.021471 7.197312 BFGS: 304 16:18:18 -1026.175403 7.261027 BFGS: 305 16:18:18 -1027.342905 7.326415 BFGS: 306 16:18:19 -1028.523261 7.393907 BFGS: 307 16:18:19 -1029.716987 7.463657 BFGS: 308 16:18:19 -1030.924610 7.534959 BFGS: 309 16:18:20 -1032.146988 7.609330 BFGS: 310 16:18:20 -1033.384246 7.686036 BFGS: 311 16:18:20 -1034.636976 7.765075 BFGS: 312 16:18:20 -1035.905935 7.851090 BFGS: 313 16:18:21 -1037.191322 7.938779 BFGS: 314 16:18:21 -1038.494398 8.028487 BFGS: 315 16:18:21 -1039.816280 8.117267 BFGS: 316 16:18:21 -1041.156987 8.208356 BFGS: 317 16:18:21 -1042.517221 8.301951 BFGS: 318 16:18:21 -1043.897777 8.398071 BFGS: 319 16:18:22 -1045.299504 8.496746 BFGS: 320 16:18:22 -1046.723662 8.599468 BFGS: 321 16:18:22 -1048.171761 8.703524 BFGS: 322 16:18:22 -1049.643874 8.810158 BFGS: 323 16:18:22 -1051.141266 8.923132 BFGS: 324 16:18:22 -1052.665178 9.035279 BFGS: 325 16:18:22 -1054.216661 9.150041 BFGS: 326 16:18:23 -1055.797006 9.267484 BFGS: 327 16:18:23 -1057.407626 9.387643 BFGS: 328 16:18:23 -1059.050035 9.510541 BFGS: 329 16:18:23 -1060.725854 9.636198 BFGS: 330 16:18:23 -1062.436807 9.764625 BFGS: 331 16:18:23 -1064.184732 9.895828 BFGS: 332 16:18:24 -1065.971584 10.029801 BFGS: 333 16:18:24 -1067.799446 10.170967 BFGS: 334 16:18:24 -1069.670743 10.312628 BFGS: 335 16:18:25 -1071.588550 10.455032 BFGS: 336 16:18:25 -1073.554342 10.595837 BFGS: 337 16:18:25 -1075.572332 10.743623 BFGS: 338 16:18:25 -1077.643810 10.898033 BFGS: 339 16:18:26 -1079.771210 11.053191 BFGS: 340 16:18:26 -1081.958847 11.208008 BFGS: 341 16:18:26 -1084.208195 11.364068 BFGS: 342 16:18:26 -1086.521873 11.521546 BFGS: 343 16:18:26 -1088.902444 11.680083 BFGS: 344 16:18:26 -1091.352273 11.839196 BFGS: 345 16:18:27 -1093.873395 11.998290 BFGS: 346 16:18:27 -1096.467361 12.156654 BFGS: 347 16:18:27 -1099.135050 12.313442 BFGS: 348 16:18:28 -1101.876444 12.467658 BFGS: 349 16:18:28 -1104.690370 12.618148 BFGS: 350 16:18:28 -1107.574202 12.763589 BFGS: 351 16:18:29 -1110.525084 12.904373 BFGS: 352 16:18:29 -1113.537674 13.035487 BFGS: 353 16:18:29 -1116.600339 13.156514 BFGS: 354 16:18:29 -1119.701598 13.265645 BFGS: 355 16:18:30 -1122.827683 13.361984 BFGS: 356 16:18:30 -1125.966086 13.443496 BFGS: 357 16:18:30 -1129.097506 13.511944 BFGS: 358 16:18:31 -1132.224324 13.558552 BFGS: 359 16:18:31 -1135.318347 13.586427 BFGS: 360 16:18:31 -1138.349094 13.590970 BFGS: 361 16:18:31 -1141.286117 13.572379 BFGS: 362 16:18:31 -1144.099903 13.531197 BFGS: 363 16:18:32 -1146.766348 13.466811 BFGS: 364 16:18:32 -1149.271819 13.392940 BFGS: 365 16:18:32 -1151.604119 13.297546 BFGS: 366 16:18:32 -1153.762240 13.190797 BFGS: 367 16:18:32 -1155.754951 13.077306 BFGS: 368 16:18:33 -1157.597223 12.961077 BFGS: 369 16:18:33 -1159.307964 12.848941 BFGS: 370 16:18:33 -1160.907234 12.736339 BFGS: 371 16:18:33 -1162.414156 12.628587 BFGS: 372 16:18:33 -1163.846617 12.526767 BFGS: 373 16:18:33 -1165.220261 12.431403 BFGS: 374 16:18:33 -1166.548294 12.342627 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709 16:19:52 -1408.790456 0.576776 BFGS: 710 16:19:52 -1408.790894 0.603697 BFGS: 711 16:19:52 -1408.791712 0.696678 BFGS: 712 16:19:53 -1408.791873 0.704362 BFGS: 713 16:19:53 -1408.793867 0.759957 BFGS: 714 16:19:53 -1408.797318 0.809898 BFGS: 715 16:19:54 -1408.807696 0.891730 BFGS: 716 16:19:54 -1408.832740 0.996300 BFGS: 717 16:19:54 -1408.862569 1.055191 BFGS: 718 16:19:54 -1408.896797 1.089337 BFGS: 719 16:19:55 -1408.934191 1.109784 BFGS: 720 16:19:55 -1408.973853 1.121937 BFGS: 721 16:19:55 -1409.015180 1.128432 BFGS: 722 16:19:55 -1409.057750 1.130758 BFGS: 723 16:19:56 -1409.101252 1.129842 BFGS: 724 16:19:56 -1409.145443 1.126308 BFGS: 725 16:19:56 -1409.190127 1.120608 BFGS: 726 16:19:56 -1409.235136 1.122350 BFGS: 727 16:19:57 -1409.280327 1.126546 BFGS: 728 16:19:57 -1409.325573 1.127368 BFGS: 729 16:19:57 -1409.370765 1.125300 BFGS: 730 16:19:57 -1409.415804 1.120750 BFGS: 731 16:19:58 -1409.460688 1.114062 BFGS: 732 16:19:58 -1409.505929 1.106802 BFGS: 733 16:19:58 -1409.550313 1.097392 BFGS: 734 16:19:58 -1409.594140 1.086157 BFGS: 735 16:19:59 -1409.637428 1.073595 BFGS: 736 16:19:59 -1409.680162 1.059918 BFGS: 737 16:19:59 -1409.722311 1.045297 BFGS: 738 16:20:00 -1409.763845 1.029856 BFGS: 739 16:20:00 -1409.804734 1.013696 BFGS: 740 16:20:00 -1409.844954 0.996903 BFGS: 741 16:20:00 -1409.884478 0.979548 BFGS: 742 16:20:00 -1409.923287 0.961692 BFGS: 743 16:20:01 -1409.961361 0.943384 BFGS: 744 16:20:01 -1409.998682 0.924670 BFGS: 745 16:20:01 -1410.035236 0.905585 BFGS: 746 16:20:01 -1410.071007 0.886163 BFGS: 747 16:20:01 -1410.105982 0.866429 BFGS: 748 16:20:02 -1410.140151 0.846408 BFGS: 749 16:20:02 -1410.173501 0.826118 BFGS: 750 16:20:03 -1410.206022 0.805578 BFGS: 751 16:20:03 -1410.237705 0.784802 BFGS: 752 16:20:03 -1410.268581 0.761212 BFGS: 753 16:20:04 -1410.298139 0.742933 BFGS: 754 16:20:04 -1410.327165 0.722654 BFGS: 755 16:20:04 -1410.355643 0.701781 BFGS: 756 16:20:04 -1410.382632 0.682373 BFGS: 757 16:20:05 -1410.409228 0.662471 BFGS: 758 16:20:05 -1410.435109 0.642136 BFGS: 759 16:20:05 -1410.460184 0.621392 BFGS: 760 16:20:05 -1410.484411 0.600261 BFGS: 761 16:20:06 -1410.507767 0.578768 BFGS: 762 16:20:06 -1410.530237 0.556939 BFGS: 763 16:20:06 -1410.551809 0.534800 BFGS: 764 16:20:06 -1410.572471 0.512375 BFGS: 765 16:20:07 -1410.592214 0.489684 BFGS: 766 16:20:07 -1410.611155 0.466745 BFGS: 767 16:20:08 -1410.628985 0.444375 BFGS: 768 16:20:08 -1410.646026 0.422095 BFGS: 769 16:20:08 -1410.662166 0.399496 BFGS: 770 16:20:08 -1410.677378 0.376580 BFGS: 771 16:20:09 -1410.691649 0.353362 BFGS: 772 16:20:09 -1410.704967 0.329850 BFGS: 773 16:20:09 -1410.717330 0.306063 BFGS: 774 16:20:10 -1410.728983 0.282626 BFGS: 775 16:20:10 -1410.739546 0.258963 BFGS: 776 16:20:10 -1410.749109 0.235099 BFGS: 777 16:20:11 -1410.757681 0.210929 BFGS: 778 16:20:11 -1410.765263 0.186448 BFGS: 779 16:20:11 -1410.771852 0.161654 BFGS: 780 16:20:11 -1410.777441 0.136542 BFGS: 781 16:20:12 -1410.782025 0.111098 BFGS: 782 16:20:12 -1410.785597 0.085288 BFGS: 783 16:20:12 -1410.788242 0.059047 BFGS: 784 16:20:13 -1410.790021 0.033957 BFGS: 785 16:20:13 -1410.791009 0.017925 BFGS: 786 16:20:13 -1410.791107 0.001395 BFGS: 787 16:20:13 -1410.791107 0.000911 BFGS: 788 16:20:14 -1410.791107 0.000807 BFGS: 789 16:20:14 -1410.791107 0.000591 BFGS: 790 16:20:14 -1410.791107 0.000276 BFGS: 791 16:20:15 -1410.791107 0.000053 BFGS: 792 16:20:15 -1410.791107 0.000022 BFGS: 793 16:20:15 -1410.791107 0.000006 BFGS: 794 16:20:15 -1410.791107 0.000002 BFGS: 795 16:20:16 -1410.791107 0.000000 BFGS: 796 16:20:16 -1410.791107 0.000000 BFGS: 797 16:20:16 -1410.791107 0.000000 BFGS: 798 16:20:16 -1410.791107 0.000000 BFGS: 799 16:20:17 -1410.791107 0.000000 Minimization converged after 799 steps. Maximum force component: 5.337932723861458e-09 eV/Angstrom Maximum stress component: 1.273668876646609e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.38681237e-31 8.75000000e-01] [2.50000000e-01 8.03435127e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.38729659e-32 3.00290466e-02] [5.00000000e-01 5.00000000e-01 5.30029047e-01] [4.60871807e-32 5.00000000e-01 2.80029047e-01] [5.00000000e-01 0.00000000e+00 7.80029047e-01] [5.00000000e-01 3.95346560e-31 7.19970953e-01] [1.60117391e-31 5.00000000e-01 2.19970953e-01] [5.00000000e-01 5.00000000e-01 4.69970953e-01] [6.94694826e-32 1.62374480e-31 9.69970953e-01] [0.00000000e+00 3.85252184e-01 6.87590625e-01] [5.00000000e-01 1.14747816e-01 1.87590625e-01] [6.14747816e-01 5.00000000e-01 9.37590625e-01] [8.85252184e-01 0.00000000e+00 4.37590625e-01] [5.00000000e-01 3.85252184e-01 6.24093753e-02] [0.00000000e+00 1.14747816e-01 5.62409375e-01] [8.85252184e-01 5.00000000e-01 8.12409375e-01] [6.14747816e-01 8.16693700e-32 3.12409375e-01] [3.85252184e-01 0.00000000e+00 3.12409375e-01] [1.14747816e-01 5.00000000e-01 8.12409375e-01] [1.14747816e-01 0.00000000e+00 4.37590625e-01] [3.85252184e-01 5.00000000e-01 9.37590625e-01] [5.00000000e-01 8.85252184e-01 1.87590625e-01] [0.00000000e+00 6.14747816e-01 6.87590625e-01] [1.56029243e-31 8.85252184e-01 5.62409375e-01] [5.00000000e-01 6.14747816e-01 6.24093753e-02] [2.23709747e-01 8.84057041e-01 5.79325397e-01] [2.76290253e-01 6.15942959e-01 7.93253975e-02] [1.15942959e-01 7.23709747e-01 8.29325397e-01] [3.84057041e-01 7.76290253e-01 3.29325397e-01] [2.76290253e-01 8.84057041e-01 1.70674603e-01] [2.23709747e-01 6.15942959e-01 6.70674603e-01] [3.84057041e-01 7.23709747e-01 9.20674603e-01] [1.15942959e-01 7.76290253e-01 4.20674603e-01] [7.76290253e-01 6.15942959e-01 6.70674603e-01] [7.23709747e-01 8.84057041e-01 1.70674603e-01] [8.84057041e-01 7.76290253e-01 4.20674603e-01] [6.15942959e-01 7.23709747e-01 9.20674603e-01] [7.23709747e-01 6.15942959e-01 7.93253975e-02] [7.76290253e-01 8.84057041e-01 5.79325397e-01] [6.15942959e-01 7.76290253e-01 3.29325397e-01] [8.84057041e-01 7.23709747e-01 8.29325397e-01] [7.23709747e-01 3.84057041e-01 7.93253975e-02] [7.76290253e-01 1.15942959e-01 5.79325397e-01] [6.15942959e-01 2.23709747e-01 3.29325397e-01] [8.84057041e-01 2.76290253e-01 8.29325397e-01] [7.76290253e-01 3.84057041e-01 6.70674603e-01] [7.23709747e-01 1.15942959e-01 1.70674603e-01] [8.84057041e-01 2.23709747e-01 4.20674603e-01] [6.15942959e-01 2.76290253e-01 9.20674603e-01] [2.76290253e-01 1.15942959e-01 1.70674603e-01] [2.23709747e-01 3.84057041e-01 6.70674603e-01] [3.84057041e-01 2.76290253e-01 9.20674603e-01] [1.15942959e-01 2.23709747e-01 4.20674603e-01] [2.23709747e-01 1.15942959e-01 5.79325397e-01] [2.76290253e-01 3.84057041e-01 7.93253975e-02] [1.15942959e-01 2.76290253e-01 8.29325397e-01] [3.84057041e-01 2.23709747e-01 3.29325397e-01] [3.15940438e-01 3.15940438e-01 2.66100566e-32] [1.84059562e-01 1.84059562e-01 5.00000000e-01] [6.84059562e-01 8.15940438e-01 2.50000000e-01] [8.15940438e-01 6.84059562e-01 7.50000000e-01] [1.84059562e-01 3.15940438e-01 7.50000000e-01] [3.15940438e-01 1.84059562e-01 2.50000000e-01] [8.15940438e-01 8.15940438e-01 5.00000000e-01] [6.84059562e-01 6.84059562e-01 0.00000000e+00] [6.84059562e-01 1.84059562e-01 2.50000000e-01] [8.15940438e-01 3.15940438e-01 7.50000000e-01] [3.15940438e-01 6.84059562e-01 5.88654781e-32] [1.84059562e-01 8.15940438e-01 5.00000000e-01] [8.15940438e-01 1.84059562e-01 5.00000000e-01] [6.84059562e-01 3.15940438e-01 0.00000000e+00] [1.84059562e-01 6.84059562e-01 7.50000000e-01] [3.15940438e-01 8.15940438e-01 2.50000000e-01] [0.00000000e+00 6.93194693e-01 4.86225098e-02] [5.00000000e-01 8.06805307e-01 5.48622510e-01] [3.06805307e-01 5.00000000e-01 2.98622510e-01] [1.93194693e-01 0.00000000e+00 7.98622510e-01] [5.00000000e-01 6.93194693e-01 7.01377490e-01] [0.00000000e+00 8.06805307e-01 2.01377490e-01] [1.93194693e-01 5.00000000e-01 4.51377490e-01] [3.06805307e-01 1.44983364e-32 9.51377490e-01] [6.93194693e-01 0.00000000e+00 9.51377490e-01] [8.06805307e-01 5.00000000e-01 4.51377490e-01] [8.06805307e-01 0.00000000e+00 7.98622510e-01] [6.93194693e-01 5.00000000e-01 2.98622510e-01] [5.00000000e-01 1.93194693e-01 5.48622510e-01] [1.57393281e-31 3.06805307e-01 4.86225098e-02] [0.00000000e+00 1.93194693e-01 2.01377490e-01] [5.00000000e-01 3.06805307e-01 7.01377490e-01]] cellpar = Cell([[5.5924796058374, 4.024264748640396e-36, -1.2081705341260534e-38], [2.075644540802874e-37, 5.592479605837585, 9.488971179693951e-19], [1.506985145228038e-38, -1.63225836573027e-18, 21.680236331846313]]) forces = [[ 1.10292213e-30 1.76467541e-29 -6.84107634e-29] [ 1.37865266e-30 -8.82337705e-30 -1.49709568e-48] [-8.82337705e-30 -3.44663166e-31 -1.88129599e-28] [-3.52935082e-29 -1.65438320e-30 -2.80705440e-49] [ 1.76467541e-29 5.51461066e-31 1.36821527e-28] [-5.73519508e-29 1.91288057e-30 -3.42053817e-29] [-1.37865266e-30 3.52935082e-29 -3.42053817e-29] [ 5.51461066e-31 -1.76467541e-29 -2.99419136e-48] [-2.75730533e-31 -1.21546382e-28 1.38003182e-09] [ 5.51461066e-31 -7.30178083e-29 1.38003182e-09] [-8.82337705e-30 -9.67306341e-29 1.38003182e-09] [-6.61753279e-30 -1.05002550e-28 1.38003182e-09] [ 1.65438320e-30 9.94879394e-29 -1.38003182e-09] [ 1.37865266e-31 1.21546382e-28 -1.38003182e-09] [ 1.10292213e-29 1.02796706e-28 -1.38003182e-09] [ 3.08818197e-29 9.94879394e-29 -1.38003182e-09] [-4.41168852e-29 -5.33793272e-09 4.52569602e-09] [-5.29402623e-29 5.33793272e-09 4.52569602e-09] [ 5.33793272e-09 -4.02493559e-28 4.52569602e-09] [-5.33793272e-09 -3.49553297e-28 4.52569602e-09] [-1.76467541e-29 -5.33793272e-09 -4.52569602e-09] [ 4.41168852e-29 5.33793272e-09 -4.52569602e-09] [-5.33793272e-09 3.76023428e-28 -4.52569602e-09] [ 5.33793272e-09 3.71611739e-28 -4.52569602e-09] [-5.33793272e-09 3.05436411e-28 -4.52569602e-09] [ 5.33793272e-09 2.61319526e-28 -4.52569602e-09] [ 5.33793272e-09 -4.20140313e-28 4.52569602e-09] [-5.33793272e-09 -2.87789657e-28 4.52569602e-09] [-3.52935082e-29 -5.33793272e-09 4.52569602e-09] [-1.76467541e-29 5.33793272e-09 4.52569602e-09] [-2.01262760e-46 -5.33793272e-09 -4.52569602e-09] [ 3.52935082e-29 5.33793272e-09 -4.52569602e-09] [ 2.60115756e-09 2.62181317e-09 1.50828656e-09] [-2.60115756e-09 -2.62181317e-09 1.50828656e-09] [-2.62181317e-09 2.60115756e-09 1.50828656e-09] [ 2.62181317e-09 -2.60115756e-09 1.50828656e-09] [-2.60115756e-09 2.62181317e-09 -1.50828656e-09] [ 2.60115756e-09 -2.62181317e-09 -1.50828656e-09] [ 2.62181317e-09 2.60115756e-09 -1.50828656e-09] [-2.62181317e-09 -2.60115756e-09 -1.50828656e-09] [-2.60115756e-09 -2.62181317e-09 -1.50828656e-09] [ 2.60115756e-09 2.62181317e-09 -1.50828656e-09] [ 2.62181317e-09 -2.60115756e-09 -1.50828656e-09] [-2.62181317e-09 2.60115756e-09 -1.50828656e-09] [ 2.60115756e-09 -2.62181317e-09 1.50828656e-09] [-2.60115756e-09 2.62181317e-09 1.50828656e-09] [-2.62181317e-09 -2.60115756e-09 1.50828656e-09] [ 2.62181317e-09 2.60115756e-09 1.50828656e-09] [ 2.60115756e-09 2.62181317e-09 1.50828656e-09] [-2.60115756e-09 -2.62181317e-09 1.50828656e-09] [-2.62181317e-09 2.60115756e-09 1.50828656e-09] [ 2.62181317e-09 -2.60115756e-09 1.50828656e-09] [-2.60115756e-09 2.62181317e-09 -1.50828656e-09] [ 2.60115756e-09 -2.62181317e-09 -1.50828656e-09] [ 2.62181317e-09 2.60115756e-09 -1.50828656e-09] [-2.62181317e-09 -2.60115756e-09 -1.50828656e-09] [-2.60115756e-09 -2.62181317e-09 -1.50828656e-09] [ 2.60115756e-09 2.62181317e-09 -1.50828656e-09] [ 2.62181317e-09 -2.60115756e-09 -1.50828656e-09] [-2.62181317e-09 2.60115756e-09 -1.50828656e-09] [ 2.60115756e-09 -2.62181317e-09 1.50828656e-09] [-2.60115756e-09 2.62181317e-09 1.50828656e-09] [-2.62181317e-09 -2.60115756e-09 1.50828656e-09] [ 2.62181317e-09 2.60115756e-09 1.50828656e-09] [-1.68559839e-09 -1.68559839e-09 -1.66283003e-28] [ 1.68559839e-09 1.68559839e-09 3.20207221e-28] [ 1.68559839e-09 -1.68559839e-09 -2.68899148e-28] [-1.68559839e-09 1.68559839e-09 2.86001839e-28] [ 1.68559839e-09 -1.68559839e-09 -1.49180312e-28] [-1.68559839e-09 1.68559839e-09 3.37309912e-28] [-1.68559839e-09 -1.68559839e-09 -2.68899148e-28] [ 1.68559839e-09 1.68559839e-09 3.45861257e-28] [ 1.68559839e-09 1.68559839e-09 2.56072130e-28] [-1.68559839e-09 -1.68559839e-09 -3.88617984e-28] [-1.68559839e-09 1.68559839e-09 2.77450494e-28] [ 1.68559839e-09 -1.68559839e-09 -2.17591076e-28] [-1.68559839e-09 1.68559839e-09 2.51796457e-28] [ 1.68559839e-09 -1.68559839e-09 -3.37309912e-28] [ 1.68559839e-09 1.68559839e-09 3.20207221e-28] [-1.68559839e-09 -1.68559839e-09 -3.03104530e-28] [ 7.05870164e-29 5.93105245e-10 -3.27236179e-09] [ 3.52935082e-29 -5.93105245e-10 -3.27236179e-09] [-5.93105245e-10 2.11075573e-28 -3.27236179e-09] [ 5.93105245e-10 2.11075573e-28 -3.27236179e-09] [-5.29402623e-29 5.93105245e-10 3.27236179e-09] [ 3.52935082e-29 -5.93105245e-10 3.27236179e-09] [ 5.93105245e-10 -3.16956098e-28 3.27236179e-09] [-5.93105245e-10 -1.40488557e-28 3.27236179e-09] [ 5.93105245e-10 -1.22841803e-28 3.27236179e-09] [-5.93105245e-10 -1.58135311e-28 3.27236179e-09] [-5.93105245e-10 -6.85475747e-31 -3.27236179e-09] [ 5.93105245e-10 3.52249606e-28 -3.27236179e-09] [ 7.05870164e-29 5.93105245e-10 -3.27236179e-09] [-1.76467541e-29 -5.93105245e-10 -3.27236179e-09] [-1.14703902e-28 5.93105245e-10 3.27236179e-09] [ 1.76467541e-29 -5.93105245e-10 3.27236179e-09]] stress = [-1.27366888e-10 -1.27366888e-10 -3.51131818e-11 1.31849166e-27 -2.78271994e-49 -1.40246665e-63] energy per atom = -14.695740698178769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0