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 13:59:33 -394.293059 23.765133 BFGS: 1 13:59:33 -429.929380 20.082380 BFGS: 2 13:59:33 -466.155715 18.038152 BFGS: 3 13:59:33 -506.879778 17.336090 BFGS: 4 13:59:34 -537.822797 12.949710 BFGS: 5 13:59:34 -566.435793 10.568225 BFGS: 6 13:59:34 -591.840809 8.523650 BFGS: 7 13:59:34 -611.073734 6.300449 BFGS: 8 13:59:34 -624.550923 5.208838 BFGS: 9 13:59:34 -635.051285 4.888571 BFGS: 10 13:59:34 -640.631726 4.866028 BFGS: 11 13:59:34 -644.238840 4.816752 BFGS: 12 13:59:34 -647.221279 4.685794 BFGS: 13 13:59:34 -649.941329 4.390587 BFGS: 14 13:59:35 -652.426041 4.629671 BFGS: 15 13:59:35 -654.584480 4.801479 BFGS: 16 13:59:35 -656.350943 4.841464 BFGS: 17 13:59:35 -657.791221 4.762883 BFGS: 18 13:59:35 -659.070240 4.609751 BFGS: 19 13:59:35 -660.279497 4.426472 BFGS: 20 13:59:35 -661.433686 4.244491 BFGS: 21 13:59:36 -662.522293 4.075003 BFGS: 22 13:59:36 -663.540513 3.921651 BFGS: 23 13:59:36 -664.490009 3.782415 BFGS: 24 13:59:37 -665.373482 3.655539 BFGS: 25 13:59:37 -666.195749 3.540127 BFGS: 26 13:59:37 -666.963103 3.437043 BFGS: 27 13:59:37 -667.680476 3.338441 BFGS: 28 13:59:38 -668.354631 3.247028 BFGS: 29 13:59:38 -668.991190 3.162043 BFGS: 30 13:59:38 -669.595419 3.082842 BFGS: 31 13:59:38 -670.172157 3.008872 BFGS: 32 13:59:38 -670.725821 2.939657 BFGS: 33 13:59:38 -671.260445 2.874787 BFGS: 34 13:59:38 -671.779703 2.813909 BFGS: 35 13:59:39 -672.286949 2.756709 BFGS: 36 13:59:39 -672.785244 2.702913 BFGS: 37 13:59:39 -673.277387 2.652269 BFGS: 38 13:59:39 -673.765927 2.604538 BFGS: 39 13:59:39 -674.253150 2.559484 BFGS: 40 13:59:39 -674.741014 2.516854 BFGS: 41 13:59:39 -675.230911 2.476344 BFGS: 42 13:59:39 -675.722313 2.437497 BFGS: 43 13:59:40 -676.218527 2.400058 BFGS: 44 13:59:40 -676.721620 2.363986 BFGS: 45 13:59:40 -677.234710 2.329378 BFGS: 46 13:59:40 -677.761782 2.296407 BFGS: 47 13:59:40 -678.308263 2.265327 BFGS: 48 13:59:40 -678.881845 2.236512 BFGS: 49 13:59:40 -679.493992 2.210526 BFGS: 50 13:59:40 -680.162727 2.188263 BFGS: 51 13:59:40 -680.918101 2.171224 BFGS: 52 13:59:41 -681.813474 2.371620 BFGS: 53 13:59:41 -682.950425 2.845632 BFGS: 54 13:59:41 -684.530181 3.569622 BFGS: 55 13:59:41 -686.905920 4.762604 BFGS: 56 13:59:41 -689.851728 6.281128 BFGS: 57 13:59:41 -693.523467 8.009169 BFGS: 58 13:59:41 -697.897092 9.079634 BFGS: 59 13:59:41 -702.220150 5.949282 BFGS: 60 13:59:41 -703.867220 13.112651 BFGS: 61 13:59:41 -705.832636 5.288421 BFGS: 62 13:59:42 -706.889091 3.794740 BFGS: 63 13:59:42 -707.717547 2.912140 BFGS: 64 13:59:42 -708.430559 2.927064 BFGS: 65 13:59:42 -709.078970 2.938510 BFGS: 66 13:59:42 -709.688783 2.947336 BFGS: 67 13:59:42 -710.274454 2.954229 BFGS: 68 13:59:42 -710.844616 2.959718 BFGS: 69 13:59:42 -711.404745 2.964209 BFGS: 70 13:59:42 -711.958499 2.968016 BFGS: 71 13:59:42 -712.508424 2.971393 BFGS: 72 13:59:42 -713.057019 2.981035 BFGS: 73 13:59:43 -713.605810 2.984307 BFGS: 74 13:59:43 -714.154779 2.987736 BFGS: 75 13:59:43 -714.704391 2.991367 BFGS: 76 13:59:43 -715.255373 2.998482 BFGS: 77 13:59:43 -715.807572 3.078218 BFGS: 78 13:59:43 -716.361540 3.389577 BFGS: 79 13:59:43 -716.917796 3.705396 BFGS: 80 13:59:43 -717.496854 4.049400 BFGS: 81 13:59:43 -718.117521 4.362908 BFGS: 82 13:59:43 -718.802458 4.622212 BFGS: 83 13:59:43 -719.573254 4.815276 BFGS: 84 13:59:43 -720.454534 4.938301 BFGS: 85 13:59:43 -721.479077 4.990649 BFGS: 86 13:59:43 -722.695639 4.971416 BFGS: 87 13:59:43 -724.182375 4.877095 BFGS: 88 13:59:43 -726.073526 4.703514 BFGS: 89 13:59:44 -728.630387 4.420354 BFGS: 90 13:59:44 -732.339796 4.821766 BFGS: 91 13:59:44 -736.845305 5.942797 BFGS: 92 13:59:44 -742.434033 7.469859 BFGS: 93 13:59:44 -749.444157 9.422081 BFGS: 94 13:59:44 -758.137284 11.554993 BFGS: 95 13:59:44 -768.263751 12.698628 BFGS: 96 13:59:44 -777.641438 8.875179 BFGS: 97 13:59:44 -779.622166 12.092222 BFGS: 98 13:59:44 -781.957552 3.899438 BFGS: 99 13:59:44 -782.597683 3.707121 BFGS: 100 13:59:44 -783.124734 3.158079 BFGS: 101 13:59:44 -783.594941 2.764168 BFGS: 102 13:59:44 -784.037454 2.747807 BFGS: 103 13:59:44 -784.465036 2.733274 BFGS: 104 13:59:44 -784.884882 2.720335 BFGS: 105 13:59:44 -785.301111 2.708814 BFGS: 106 13:59:45 -785.716219 2.698610 BFGS: 107 13:59:45 -786.132238 2.687026 BFGS: 108 13:59:45 -786.550447 2.679263 BFGS: 109 13:59:45 -786.970438 2.672735 BFGS: 110 13:59:45 -787.392355 2.667037 BFGS: 111 13:59:45 -787.816355 2.662178 BFGS: 112 13:59:45 -788.242235 2.658024 BFGS: 113 13:59:45 -788.669237 2.654388 BFGS: 114 13:59:45 -789.101530 2.652993 BFGS: 115 13:59:45 -789.541289 2.651646 BFGS: 116 13:59:45 -789.990964 2.652063 BFGS: 117 13:59:45 -790.452901 2.654414 BFGS: 118 13:59:46 -790.929477 2.659094 BFGS: 119 13:59:46 -791.422955 2.666440 BFGS: 120 13:59:46 -791.935537 2.713496 BFGS: 121 13:59:46 -792.469358 2.770774 BFGS: 122 13:59:46 -793.026506 2.820566 BFGS: 123 13:59:46 -793.609050 2.935870 BFGS: 124 13:59:46 -794.219140 3.036292 BFGS: 125 13:59:47 -794.859803 3.125982 BFGS: 126 13:59:47 -795.532117 3.203193 BFGS: 127 13:59:47 -796.238503 3.268024 BFGS: 128 13:59:47 -796.981500 3.320699 BFGS: 129 13:59:48 -797.763887 3.361461 BFGS: 130 13:59:48 -798.588761 3.390584 BFGS: 131 13:59:48 -799.459645 3.408325 BFGS: 132 13:59:48 -800.380660 3.414908 BFGS: 133 13:59:48 -801.356387 3.411968 BFGS: 134 13:59:48 -802.393092 3.397535 BFGS: 135 13:59:48 -803.497548 3.403920 BFGS: 136 13:59:49 -804.678441 3.507263 BFGS: 137 13:59:49 -805.946314 3.619275 BFGS: 138 13:59:49 -807.316026 3.742276 BFGS: 139 13:59:49 -808.805124 3.878091 BFGS: 140 13:59:49 -810.437558 4.028408 BFGS: 141 13:59:49 -812.247826 4.195050 BFGS: 142 13:59:49 -814.287193 4.383372 BFGS: 143 13:59:49 -816.606974 4.596018 BFGS: 144 13:59:50 -819.293607 4.837958 BFGS: 145 13:59:50 -822.470071 5.116021 BFGS: 146 13:59:50 -826.315716 5.438813 BFGS: 147 13:59:50 -831.094580 5.820876 BFGS: 148 13:59:50 -837.192406 6.265057 BFGS: 149 13:59:50 -845.180259 6.789383 BFGS: 150 13:59:50 -855.811454 7.467095 BFGS: 151 13:59:50 -869.791690 8.652175 BFGS: 152 13:59:50 -884.503905 8.156963 BFGS: 153 13:59:50 -891.386808 7.729014 BFGS: 154 13:59:51 -893.034464 7.566322 BFGS: 155 13:59:51 -894.346874 7.486987 BFGS: 156 13:59:51 -895.565661 7.428220 BFGS: 157 13:59:51 -896.722706 7.378434 BFGS: 158 13:59:51 -897.829731 7.334005 BFGS: 159 13:59:51 -898.894692 7.293296 BFGS: 160 13:59:51 -899.924207 7.259477 BFGS: 161 13:59:52 -900.923471 7.224177 BFGS: 162 13:59:52 -901.897323 7.190505 BFGS: 163 13:59:52 -902.849433 7.158348 BFGS: 164 13:59:52 -903.782866 7.127550 BFGS: 165 13:59:52 -904.700169 7.097978 BFGS: 166 13:59:52 -905.603459 7.069524 BFGS: 167 13:59:52 -906.494937 7.044817 BFGS: 168 13:59:53 -907.375090 7.019031 BFGS: 169 13:59:53 -908.246142 6.996221 BFGS: 170 13:59:53 -909.109193 6.971246 BFGS: 171 13:59:53 -909.964673 6.947319 BFGS: 172 13:59:53 -910.813477 6.924156 BFGS: 173 13:59:53 -911.656494 6.907051 BFGS: 174 13:59:53 -912.494262 6.885526 BFGS: 175 13:59:53 -913.327175 6.864427 BFGS: 176 13:59:53 -914.155750 6.843860 BFGS: 177 13:59:53 -914.980392 6.823845 BFGS: 178 13:59:54 -915.801462 6.804371 BFGS: 179 13:59:54 -916.619281 6.785420 BFGS: 180 13:59:54 -917.434139 6.766973 BFGS: 181 13:59:54 -918.246301 6.749012 BFGS: 182 13:59:54 -919.056006 6.731523 BFGS: 183 13:59:54 -919.863477 6.714490 BFGS: 184 13:59:54 -920.668968 6.697993 BFGS: 185 13:59:54 -921.473575 6.681558 BFGS: 186 13:59:54 -922.276354 6.665781 BFGS: 187 13:59:55 -923.077996 6.654738 BFGS: 188 13:59:55 -923.877638 6.639843 BFGS: 189 13:59:55 -924.675608 6.626220 BFGS: 190 13:59:55 -925.472978 6.612889 BFGS: 191 13:59:55 -926.268990 6.599959 BFGS: 192 13:59:55 -927.064197 6.587376 BFGS: 193 13:59:55 -927.859908 6.574476 BFGS: 194 13:59:55 -928.655843 6.561459 BFGS: 195 13:59:55 -929.452017 6.548372 BFGS: 196 13:59:56 -930.248453 6.535235 BFGS: 197 13:59:56 -931.045172 6.522061 BFGS: 198 13:59:56 -931.842307 6.510577 BFGS: 199 13:59:56 -932.640118 6.498862 BFGS: 200 13:59:56 -933.439150 6.490287 BFGS: 201 13:59:56 -934.238412 6.476965 BFGS: 202 13:59:57 -935.038188 6.463629 BFGS: 203 13:59:57 -935.838388 6.450383 BFGS: 204 13:59:57 -936.639007 6.437169 BFGS: 205 13:59:57 -937.440045 6.423980 BFGS: 206 13:59:57 -938.241506 6.410814 BFGS: 207 13:59:57 -939.043396 6.397674 BFGS: 208 13:59:57 -939.845725 6.384565 BFGS: 209 13:59:57 -940.648504 6.371491 BFGS: 210 13:59:57 -941.451747 6.358458 BFGS: 211 13:59:58 -942.255788 6.349526 BFGS: 212 13:59:58 -943.061411 6.336126 BFGS: 213 13:59:58 -943.867514 6.324833 BFGS: 214 13:59:58 -944.674165 6.312684 BFGS: 215 13:59:58 -945.481183 6.299949 BFGS: 216 13:59:58 -946.288803 6.287292 BFGS: 217 13:59:58 -947.097024 6.274729 BFGS: 218 13:59:58 -947.905853 6.262264 BFGS: 219 13:59:58 -948.715363 6.254126 BFGS: 220 13:59:59 -949.526370 6.245663 BFGS: 221 13:59:59 -950.338686 6.233354 BFGS: 222 13:59:59 -951.151274 6.221527 BFGS: 223 13:59:59 -951.964386 6.209802 BFGS: 224 13:59:59 -952.778536 6.203975 BFGS: 225 13:59:59 -953.594176 6.192793 BFGS: 226 13:59:59 -954.410267 6.181610 BFGS: 227 13:59:59 -955.226980 6.170586 BFGS: 228 14:00:00 -956.044484 6.159781 BFGS: 229 14:00:00 -956.864798 6.150205 BFGS: 230 14:00:00 -957.685523 6.139968 BFGS: 231 14:00:00 -958.507207 6.133146 BFGS: 232 14:00:00 -959.329684 6.122656 BFGS: 233 14:00:00 -960.153082 6.112745 BFGS: 234 14:00:00 -960.977522 6.103106 BFGS: 235 14:00:00 -961.803060 6.094427 BFGS: 236 14:00:00 -962.629799 6.085451 BFGS: 237 14:00:01 -963.457717 6.076658 BFGS: 238 14:00:01 -964.286840 6.068177 BFGS: 239 14:00:01 -965.117213 6.060012 BFGS: 240 14:00:01 -965.948878 6.052175 BFGS: 241 14:00:01 -966.782065 6.046988 BFGS: 242 14:00:01 -967.617466 6.040653 BFGS: 243 14:00:01 -968.454526 6.033791 BFGS: 244 14:00:01 -969.293291 6.029537 BFGS: 245 14:00:02 -970.133793 6.023776 BFGS: 246 14:00:02 -970.975987 6.018243 BFGS: 247 14:00:02 -971.819869 6.013184 BFGS: 248 14:00:02 -972.665485 6.008588 BFGS: 249 14:00:02 -973.512882 6.004470 BFGS: 250 14:00:02 -974.362117 6.000845 BFGS: 251 14:00:02 -975.213248 5.997727 BFGS: 252 14:00:02 -976.066612 5.996953 BFGS: 253 14:00:03 -976.922740 5.994996 BFGS: 254 14:00:03 -977.780917 5.994169 BFGS: 255 14:00:03 -978.641557 5.993484 BFGS: 256 14:00:03 -979.504424 5.993295 BFGS: 257 14:00:03 -980.369589 5.993704 BFGS: 258 14:00:03 -981.237140 5.994742 BFGS: 259 14:00:03 -982.107526 5.999911 BFGS: 260 14:00:03 -982.981056 6.004578 BFGS: 261 14:00:03 -983.857604 6.007500 BFGS: 262 14:00:04 -984.736658 6.011609 BFGS: 263 14:00:04 -985.618489 6.016413 BFGS: 264 14:00:04 -986.503232 6.022001 BFGS: 265 14:00:04 -987.391017 6.028389 BFGS: 266 14:00:04 -988.281966 6.035607 BFGS: 267 14:00:04 -989.176200 6.043685 BFGS: 268 14:00:04 -990.073957 6.054551 BFGS: 269 14:00:04 -990.975894 6.064957 BFGS: 270 14:00:04 -991.881595 6.075915 BFGS: 271 14:00:05 -992.791073 6.087809 BFGS: 272 14:00:05 -993.704448 6.100667 BFGS: 273 14:00:05 -994.621861 6.114541 BFGS: 274 14:00:05 -995.543461 6.129470 BFGS: 275 14:00:05 -996.469406 6.145488 BFGS: 276 14:00:05 -997.399855 6.162632 BFGS: 277 14:00:05 -998.334973 6.180935 BFGS: 278 14:00:05 -999.274930 6.200432 BFGS: 279 14:00:06 -1000.219900 6.221157 BFGS: 280 14:00:06 -1001.170062 6.243145 BFGS: 281 14:00:06 -1002.125605 6.266428 BFGS: 282 14:00:06 -1003.086719 6.291044 BFGS: 283 14:00:06 -1004.053605 6.317025 BFGS: 284 14:00:06 -1005.026469 6.344408 BFGS: 285 14:00:06 -1006.005525 6.373229 BFGS: 286 14:00:06 -1006.990995 6.403522 BFGS: 287 14:00:06 -1007.983107 6.435325 BFGS: 288 14:00:06 -1008.982100 6.468674 BFGS: 289 14:00:07 -1009.988218 6.503605 BFGS: 290 14:00:07 -1011.002507 6.543164 BFGS: 291 14:00:07 -1012.025331 6.581738 BFGS: 292 14:00:07 -1013.056116 6.621846 BFGS: 293 14:00:07 -1014.095575 6.665675 BFGS: 294 14:00:07 -1015.144305 6.709251 BFGS: 295 14:00:08 -1016.201738 6.754753 BFGS: 296 14:00:08 -1017.268234 6.802041 BFGS: 297 14:00:08 -1018.344319 6.855100 BFGS: 298 14:00:08 -1019.430209 6.905869 BFGS: 299 14:00:08 -1020.526203 6.960768 BFGS: 300 14:00:08 -1021.632370 7.015650 BFGS: 301 14:00:09 -1022.749808 7.072693 BFGS: 302 14:00:09 -1023.879495 7.136160 BFGS: 303 14:00:09 -1025.021467 7.197311 BFGS: 304 14:00:09 -1026.175399 7.261026 BFGS: 305 14:00:09 -1027.342901 7.326414 BFGS: 306 14:00:09 -1028.523257 7.393906 BFGS: 307 14:00:10 -1029.716982 7.463656 BFGS: 308 14:00:10 -1030.924606 7.534958 BFGS: 309 14:00:10 -1032.146984 7.609329 BFGS: 310 14:00:10 -1033.384241 7.686035 BFGS: 311 14:00:10 -1034.636971 7.765073 BFGS: 312 14:00:11 -1035.905929 7.851088 BFGS: 313 14:00:11 -1037.191317 7.938778 BFGS: 314 14:00:11 -1038.494393 8.028486 BFGS: 315 14:00:11 -1039.816274 8.117265 BFGS: 316 14:00:11 -1041.156981 8.208355 BFGS: 317 14:00:11 -1042.517216 8.301950 BFGS: 318 14:00:12 -1043.897771 8.398070 BFGS: 319 14:00:12 -1045.299498 8.496745 BFGS: 320 14:00:12 -1046.723656 8.599467 BFGS: 321 14:00:12 -1048.171754 8.703523 BFGS: 322 14:00:12 -1049.643868 8.810156 BFGS: 323 14:00:12 -1051.141260 8.923130 BFGS: 324 14:00:13 -1052.665172 9.035278 BFGS: 325 14:00:13 -1054.216654 9.150039 BFGS: 326 14:00:13 -1055.797000 9.267483 BFGS: 327 14:00:13 -1057.407619 9.387641 BFGS: 328 14:00:13 -1059.050029 9.510540 BFGS: 329 14:00:13 -1060.725847 9.636197 BFGS: 330 14:00:14 -1062.436800 9.764624 BFGS: 331 14:00:14 -1064.184726 9.895826 BFGS: 332 14:00:14 -1065.971577 10.029799 BFGS: 333 14:00:14 -1067.799439 10.170965 BFGS: 334 14:00:14 -1069.670736 10.312627 BFGS: 335 14:00:15 -1071.588543 10.455030 BFGS: 336 14:00:15 -1073.554335 10.595835 BFGS: 337 14:00:15 -1075.572325 10.743621 BFGS: 338 14:00:15 -1077.643804 10.898031 BFGS: 339 14:00:15 -1079.771203 11.053190 BFGS: 340 14:00:15 -1081.958841 11.208007 BFGS: 341 14:00:16 -1084.208188 11.364067 BFGS: 342 14:00:16 -1086.521867 11.521545 BFGS: 343 14:00:16 -1088.902438 11.680082 BFGS: 344 14:00:16 -1091.352267 11.839195 BFGS: 345 14:00:16 -1093.873390 11.998289 BFGS: 346 14:00:17 -1096.467356 12.156653 BFGS: 347 14:00:17 -1099.135045 12.313440 BFGS: 348 14:00:17 -1101.876439 12.467657 BFGS: 349 14:00:17 -1104.690365 12.618147 BFGS: 350 14:00:17 -1107.574197 12.763588 BFGS: 351 14:00:17 -1110.525079 12.904372 BFGS: 352 14:00:18 -1113.537669 13.035486 BFGS: 353 14:00:18 -1116.600335 13.156513 BFGS: 354 14:00:18 -1119.701593 13.265644 BFGS: 355 14:00:18 -1122.827678 13.361983 BFGS: 356 14:00:18 -1125.966080 13.443495 BFGS: 357 14:00:19 -1129.097499 13.511943 BFGS: 358 14:00:19 -1132.224317 13.558551 BFGS: 359 14:00:19 -1135.318337 13.586426 BFGS: 360 14:00:19 -1138.349082 13.590970 BFGS: 361 14:00:19 -1141.286104 13.572379 BFGS: 362 14:00:19 -1144.099890 13.531198 BFGS: 363 14:00:20 -1146.766339 13.466814 BFGS: 364 14:00:20 -1149.271817 13.392944 BFGS: 365 14:00:20 -1151.604129 13.297552 BFGS: 366 14:00:20 -1153.762268 13.190806 BFGS: 367 14:00:20 -1155.754999 13.077316 BFGS: 368 14:00:21 -1157.597295 12.961089 BFGS: 369 14:00:21 -1159.308061 12.848955 BFGS: 370 14:00:21 -1160.907356 12.736353 BFGS: 371 14:00:21 -1162.414304 12.628602 BFGS: 372 14:00:22 -1163.846788 12.526782 BFGS: 373 14:00:22 -1165.220453 12.431417 BFGS: 374 14:00:22 -1166.548504 12.342640 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2.432989 BFGS: 685 14:01:43 -1406.935793 2.469682 BFGS: 686 14:01:43 -1406.935952 2.510773 BFGS: 687 14:01:43 -1406.936063 2.554130 BFGS: 688 14:01:44 -1406.936143 2.595852 BFGS: 689 14:01:44 -1406.936182 2.615367 BFGS: 690 14:01:44 -1406.936201 2.627411 BFGS: 691 14:01:45 -1406.936209 2.629936 BFGS: 692 14:01:45 -1406.936216 2.632860 BFGS: 693 14:01:45 -1406.936220 2.633293 BFGS: 694 14:01:45 -1406.936244 2.633381 BFGS: 695 14:01:46 -1406.936294 2.632505 BFGS: 696 14:01:46 -1406.936436 2.629432 BFGS: 697 14:01:46 -1406.936793 2.615782 BFGS: 698 14:01:46 -1406.937431 2.606540 BFGS: 699 14:01:47 -1406.941112 2.568670 BFGS: 700 14:01:47 -1406.948550 2.540696 BFGS: 701 14:01:47 -1406.969842 2.613297 BFGS: 702 14:01:48 -1407.021997 2.698750 BFGS: 703 14:01:48 -1407.151682 2.763430 BFGS: 704 14:01:48 -1407.413441 2.703821 BFGS: 705 14:01:48 -1407.756231 2.455974 BFGS: 706 14:01:49 -1408.164100 2.025656 BFGS: 707 14:01:49 -1408.568905 1.410417 BFGS: 708 14:01:49 -1408.758336 0.900482 BFGS: 709 14:01:50 -1408.819050 0.561911 BFGS: 710 14:01:50 -1408.821937 0.646257 BFGS: 711 14:01:50 -1408.822688 0.686616 BFGS: 712 14:01:50 -1408.823013 0.707705 BFGS: 713 14:01:51 -1408.823147 0.727157 BFGS: 714 14:01:51 -1408.823195 0.735836 BFGS: 715 14:01:51 -1408.823247 0.752634 BFGS: 716 14:01:51 -1408.823281 0.759411 BFGS: 717 14:01:52 -1408.823464 0.784267 BFGS: 718 14:01:52 -1408.823831 0.814936 BFGS: 719 14:01:52 -1408.824865 0.869115 BFGS: 720 14:01:53 -1408.827439 0.951411 BFGS: 721 14:01:53 -1408.834199 1.083629 BFGS: 722 14:01:53 -1408.851602 1.289446 BFGS: 723 14:01:53 -1408.880347 1.473759 BFGS: 724 14:01:54 -1408.912412 1.594739 BFGS: 725 14:01:54 -1408.947926 1.677625 BFGS: 726 14:01:54 -1408.985924 1.736708 BFGS: 727 14:01:54 -1409.025758 1.779387 BFGS: 728 14:01:55 -1409.066980 1.809965 BFGS: 729 14:01:55 -1409.109260 1.831138 BFGS: 730 14:01:55 -1409.152347 1.844730 BFGS: 731 14:01:55 -1409.196035 1.852049 BFGS: 732 14:01:56 -1409.240251 1.854076 BFGS: 733 14:01:56 -1409.285328 1.853566 BFGS: 734 14:01:56 -1409.330092 1.847557 BFGS: 735 14:01:57 -1409.374772 1.838043 BFGS: 736 14:01:57 -1409.419353 1.825570 BFGS: 737 14:01:57 -1409.463770 1.810507 BFGS: 738 14:01:57 -1409.507951 1.793156 BFGS: 739 14:01:58 -1409.551825 1.773787 BFGS: 740 14:01:58 -1409.595329 1.752634 BFGS: 741 14:01:58 -1409.638402 1.729902 BFGS: 742 14:01:58 -1409.680992 1.705770 BFGS: 743 14:01:59 -1409.723054 1.680393 BFGS: 744 14:01:59 -1409.764544 1.653907 BFGS: 745 14:01:59 -1409.805425 1.626429 BFGS: 746 14:02:00 -1409.845666 1.598059 BFGS: 747 14:02:00 -1409.885236 1.568887 BFGS: 748 14:02:00 -1409.924109 1.538988 BFGS: 749 14:02:01 -1409.962262 1.508429 BFGS: 750 14:02:01 -1409.999674 1.477268 BFGS: 751 14:02:01 -1410.036327 1.445554 BFGS: 752 14:02:02 -1410.072202 1.413331 BFGS: 753 14:02:02 -1410.107285 1.380637 BFGS: 754 14:02:02 -1410.141561 1.347506 BFGS: 755 14:02:03 -1410.175018 1.313967 BFGS: 756 14:02:03 -1410.207644 1.280045 BFGS: 757 14:02:03 -1410.239441 1.245764 BFGS: 758 14:02:04 -1410.269926 1.213450 BFGS: 759 14:02:04 -1410.299877 1.179440 BFGS: 760 14:02:04 -1410.329098 1.134257 BFGS: 761 14:02:05 -1410.356948 1.114516 BFGS: 762 14:02:05 -1410.384451 1.083395 BFGS: 763 14:02:05 -1410.411252 1.050059 BFGS: 764 14:02:05 -1410.437246 1.015767 BFGS: 765 14:02:06 -1410.462391 0.980850 BFGS: 766 14:02:06 -1410.486665 0.945409 BFGS: 767 14:02:06 -1410.510052 0.909517 BFGS: 768 14:02:07 -1410.532538 0.873217 BFGS: 769 14:02:07 -1410.554114 0.836550 BFGS: 770 14:02:07 -1410.574769 0.799547 BFGS: 771 14:02:08 -1410.594495 0.762234 BFGS: 772 14:02:08 -1410.613334 0.724635 BFGS: 773 14:02:08 -1410.631146 0.691465 BFGS: 774 14:02:09 -1410.648156 0.654996 BFGS: 775 14:02:09 -1410.664254 0.617717 BFGS: 776 14:02:09 -1410.679412 0.579926 BFGS: 777 14:02:10 -1410.693614 0.541826 BFGS: 778 14:02:10 -1410.706851 0.503420 BFGS: 779 14:02:10 -1410.719135 0.464757 BFGS: 780 14:02:11 -1410.730678 0.429070 BFGS: 781 14:02:11 -1410.741134 0.390370 BFGS: 782 14:02:11 -1410.750576 0.351716 BFGS: 783 14:02:12 -1410.759016 0.312769 BFGS: 784 14:02:12 -1410.766456 0.273612 BFGS: 785 14:02:12 -1410.772893 0.234224 BFGS: 786 14:02:13 -1410.778322 0.194635 BFGS: 787 14:02:13 -1410.782738 0.154856 BFGS: 788 14:02:13 -1410.786135 0.114902 BFGS: 789 14:02:13 -1410.788631 0.074780 BFGS: 790 14:02:13 -1410.790269 0.041772 BFGS: 791 14:02:13 -1410.791072 0.007665 BFGS: 792 14:02:13 -1410.791107 0.001663 BFGS: 793 14:02:13 -1410.791107 0.000768 BFGS: 794 14:02:14 -1410.791107 0.000344 BFGS: 795 14:02:14 -1410.791107 0.000263 BFGS: 796 14:02:14 -1410.791107 0.000158 BFGS: 797 14:02:14 -1410.791107 0.000058 BFGS: 798 14:02:14 -1410.791107 0.000023 BFGS: 799 14:02:14 -1410.791107 0.000006 BFGS: 800 14:02:14 -1410.791107 0.000001 BFGS: 801 14:02:14 -1410.791107 0.000000 BFGS: 802 14:02:14 -1410.791107 0.000000 BFGS: 803 14:02:14 -1410.791107 0.000000 BFGS: 804 14:02:14 -1410.791107 0.000000 BFGS: 805 14:02:15 -1410.791107 0.000000 BFGS: 806 14:02:15 -1410.791107 0.000000 BFGS: 807 14:02:15 -1410.791107 0.000000 Minimization converged after 807 steps. Maximum force component: 9.030874223479852e-09 eV/Angstrom Maximum stress component: 2.5943110290953423e-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 2.64482716e-32 8.75000000e-01] [2.50000000e-01 1.93953992e-31 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [9.47981344e-32 7.50000000e-01 1.25000000e-01] [0.00000000e+00 5.45495602e-32 3.00290466e-02] [5.00000000e-01 5.00000000e-01 5.30029047e-01] [6.63151917e-32 5.00000000e-01 2.80029047e-01] [5.00000000e-01 0.00000000e+00 7.80029047e-01] [5.00000000e-01 0.00000000e+00 7.19970953e-01] [3.36321793e-32 5.00000000e-01 2.19970953e-01] [5.00000000e-01 5.00000000e-01 4.69970953e-01] [1.80665934e-32 4.23172346e-31 9.69970953e-01] [5.23296261e-33 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 4.40804527e-33 4.37590625e-01] [5.00000000e-01 3.85252184e-01 6.24093753e-02] [3.07058647e-32 1.14747816e-01 5.62409375e-01] [8.85252184e-01 5.00000000e-01 8.12409375e-01] [6.14747816e-01 8.37528602e-32 3.12409375e-01] [3.85252184e-01 7.93448149e-32 3.12409375e-01] [1.14747816e-01 5.00000000e-01 8.12409375e-01] [1.14747816e-01 2.07178128e-31 4.37590625e-01] [3.85252184e-01 5.00000000e-01 9.37590625e-01] [5.00000000e-01 8.85252184e-01 1.87590625e-01] [4.01960613e-32 6.14747816e-01 6.87590625e-01] [2.27583744e-32 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 0.00000000e+00] [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 0.00000000e+00] [1.84059562e-01 8.15940438e-01 5.00000000e-01] [8.15940438e-01 1.84059562e-01 5.00000000e-01] [6.84059562e-01 3.15940438e-01 2.21728263e-32] [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 3.26195350e-31 7.98622510e-01] [5.00000000e-01 6.93194693e-01 7.01377490e-01] [1.28246638e-32 8.06805307e-01 2.01377490e-01] [1.93194693e-01 5.00000000e-01 4.51377490e-01] [3.06805307e-01 0.00000000e+00 9.51377490e-01] [6.93194693e-01 0.00000000e+00 9.51377490e-01] [8.06805307e-01 5.00000000e-01 4.51377490e-01] [8.06805307e-01 2.20402264e-31 7.98622510e-01] [6.93194693e-01 5.00000000e-01 2.98622510e-01] [5.00000000e-01 1.93194693e-01 5.48622510e-01] [0.00000000e+00 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([[5.592479605872215, 6.92520254566455e-36, 4.0667562142754265e-35], [-7.263080418713825e-36, 5.592479605872392, 1.3107689577289936e-16], [-1.2193317531090245e-35, 4.720126337735141e-16, 21.680236332001886]]) forces = [[ 3.30876639e-30 2.42642869e-29 -5.13080726e-29] [-3.86022746e-30 2.20584426e-29 6.84107634e-29] [ 3.52935082e-29 -5.37674539e-30 8.55134543e-30] [-5.29402623e-29 4.41168852e-30 -6.84107634e-29] [ 1.76467541e-29 -4.41168852e-30 -1.03401439e-46] [-2.86759754e-29 5.51461066e-31 6.84107634e-29] [ 2.75730533e-30 1.32350656e-29 -3.42053817e-29] [-5.51461066e-31 2.64701311e-29 -6.84107634e-29] [ 5.51461066e-31 1.52167855e-25 6.98714097e-09] [-6.89326332e-32 1.52103334e-25 6.98714097e-09] [ 1.76467541e-29 1.52114087e-25 6.98714097e-09] [-2.86759754e-29 1.52122359e-25 6.98714097e-09] [-5.58354329e-30 -1.52128701e-25 -6.98714097e-09] [-6.06607172e-30 -1.52143039e-25 -6.98714097e-09] [ 4.41168852e-30 -1.52122635e-25 -6.98714097e-09] [ 3.92968172e-45 -1.52121256e-25 -6.98714097e-09] [ 7.05870164e-29 7.04954807e-09 -8.58283328e-10] [ 8.82337705e-29 -7.04954807e-09 -8.58283328e-10] [-7.04954807e-09 -1.88229320e-26 -8.58283328e-10] [ 7.04954807e-09 -1.86508761e-26 -8.58283328e-10] [-1.67644164e-28 7.04954807e-09 8.58283328e-10] [ 8.67269586e-45 -7.04954807e-09 8.58283328e-10] [ 7.04954807e-09 1.87391099e-26 8.58283328e-10] [-7.04954807e-09 1.85626424e-26 8.58283328e-10] [ 7.04954807e-09 1.88096969e-26 8.58283328e-10] [-7.04954807e-09 1.87567567e-26 8.58283328e-10] [-7.04954807e-09 -1.87744034e-26 -8.58283328e-10] [ 7.04954807e-09 -1.89155775e-26 -8.58283328e-10] [ 2.11761049e-28 7.04954807e-09 -8.58283328e-10] [ 3.52935082e-29 -7.04954807e-09 -8.58283328e-10] [-7.05870164e-29 7.04954807e-09 8.58283328e-10] [-2.64701311e-29 -7.04954807e-09 8.58283328e-10] [ 4.02939512e-09 9.03087422e-09 -1.46207267e-10] [-4.02939512e-09 -9.03087422e-09 -1.46207267e-10] [-9.03087422e-09 4.02939512e-09 -1.46207267e-10] [ 9.03087422e-09 -4.02939512e-09 -1.46207267e-10] [-4.02939512e-09 9.03087422e-09 1.46207267e-10] [ 4.02939512e-09 -9.03087422e-09 1.46207267e-10] [ 9.03087422e-09 4.02939512e-09 1.46207267e-10] [-9.03087422e-09 -4.02939512e-09 1.46207267e-10] [-4.02939512e-09 -9.03087422e-09 1.46207267e-10] [ 4.02939512e-09 9.03087422e-09 1.46207267e-10] [ 9.03087422e-09 -4.02939512e-09 1.46207267e-10] [-9.03087422e-09 4.02939512e-09 1.46207267e-10] [ 4.02939512e-09 -9.03087422e-09 -1.46207267e-10] [-4.02939512e-09 9.03087422e-09 -1.46207267e-10] [-9.03087422e-09 -4.02939512e-09 -1.46207267e-10] [ 9.03087422e-09 4.02939512e-09 -1.46207267e-10] [ 4.02939512e-09 9.03087422e-09 -1.46207267e-10] [-4.02939512e-09 -9.03087422e-09 -1.46207267e-10] [-9.03087422e-09 4.02939512e-09 -1.46207267e-10] [ 9.03087422e-09 -4.02939512e-09 -1.46207267e-10] [-4.02939512e-09 9.03087422e-09 1.46207267e-10] [ 4.02939512e-09 -9.03087422e-09 1.46207267e-10] [ 9.03087422e-09 4.02939512e-09 1.46207267e-10] [-9.03087422e-09 -4.02939512e-09 1.46207267e-10] [-4.02939512e-09 -9.03087422e-09 1.46207267e-10] [ 4.02939512e-09 9.03087422e-09 1.46207267e-10] [ 9.03087422e-09 -4.02939512e-09 1.46207267e-10] [-9.03087422e-09 4.02939512e-09 1.46207267e-10] [ 4.02939512e-09 -9.03087422e-09 -1.46207267e-10] [-4.02939512e-09 9.03087422e-09 -1.46207267e-10] [-9.03087422e-09 -4.02939512e-09 -1.46207267e-10] [ 9.03087422e-09 4.02939512e-09 -1.46207267e-10] [-1.79512273e-09 -1.79512273e-09 -4.21426125e-26] [ 1.79512273e-09 1.79512273e-09 4.20742017e-26] [ 1.79512273e-09 -1.79512273e-09 -4.20742017e-26] [-1.79512273e-09 1.79512273e-09 4.21255098e-26] [ 1.79512273e-09 -1.79512273e-09 -4.20399963e-26] [-1.79512273e-09 1.79512273e-09 4.22794340e-26] [-1.79512273e-09 -1.79512273e-09 -4.21426125e-26] [ 1.79512273e-09 1.79512273e-09 4.20742017e-26] [ 1.79512273e-09 1.79512273e-09 4.20742017e-26] [-1.79512273e-09 -1.79512273e-09 -4.20570990e-26] [-1.79512273e-09 1.79512273e-09 4.20742017e-26] [ 1.79512273e-09 -1.79512273e-09 -4.22110233e-26] [-1.79512273e-09 1.79512273e-09 4.20057910e-26] [ 1.79512273e-09 -1.79512273e-09 -4.21426125e-26] [ 1.79512273e-09 1.79512273e-09 4.19972396e-26] [-1.79512273e-09 -1.79512273e-09 -4.22110233e-26] [-6.35030339e-45 3.94812225e-09 2.17416767e-09] [-5.07344180e-29 -3.94812225e-09 2.17416767e-09] [-3.94812225e-09 4.72556183e-26 2.17416767e-09] [ 3.94812225e-09 4.73703222e-26 2.17416767e-09] [-7.72045492e-29 3.94812225e-09 -2.17416767e-09] [ 6.35030339e-45 -3.94812225e-09 -2.17416767e-09] [ 3.94812225e-09 -4.73173819e-26 -2.17416767e-09] [-3.94812225e-09 -4.72997352e-26 -2.17416767e-09] [ 3.94812225e-09 -4.71056209e-26 -2.17416767e-09] [-3.94812225e-09 -4.72909118e-26 -2.17416767e-09] [-3.94812225e-09 4.72997352e-26 2.17416767e-09] [ 3.94812225e-09 4.73967923e-26 2.17416767e-09] [-8.82337705e-30 3.94812225e-09 2.17416767e-09] [-6.17636393e-29 -3.94812225e-09 2.17416767e-09] [-4.41168852e-29 3.94812225e-09 -2.17416767e-09] [ 4.41168852e-29 -3.94812225e-09 -2.17416767e-09]] stress = [ 2.59431103e-10 2.59431103e-10 2.63575572e-11 -4.34388653e-26 3.25313448e-33 -6.27836527e-48] energy per atom = -14.695740698179376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0