element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 21:16:36 -406.338383 21.6411 BFGS: 1 21:16:36 -445.976765 17.2042 BFGS: 2 21:16:36 -472.122881 13.3040 BFGS: 3 21:16:36 -489.634617 14.7293 BFGS: 4 21:16:36 -508.276680 7.9170 BFGS: 5 21:16:36 -519.940922 5.6025 BFGS: 6 21:16:36 -525.490997 3.3265 BFGS: 7 21:16:36 -528.449515 4.0401 BFGS: 8 21:16:36 -530.609046 4.5078 BFGS: 9 21:16:36 -532.462683 4.8555 BFGS: 10 21:16:36 -534.175608 5.1363 BFGS: 11 21:16:36 -535.820064 5.3770 BFGS: 12 21:16:36 -537.435295 5.5937 BFGS: 13 21:16:36 -539.045893 5.7952 BFGS: 14 21:16:36 -540.646563 6.0002 BFGS: 15 21:16:36 -542.172438 6.1973 BFGS: 16 21:16:36 -543.603310 6.3674 BFGS: 17 21:16:36 -544.974832 6.5074 BFGS: 18 21:16:36 -546.303151 6.6118 BFGS: 19 21:16:36 -547.601760 6.6891 BFGS: 20 21:16:36 -548.873542 6.7436 BFGS: 21 21:16:36 -550.119934 6.7791 BFGS: 22 21:16:36 -551.341425 6.8047 BFGS: 23 21:16:36 -552.536032 6.8155 BFGS: 24 21:16:37 -553.715022 6.8166 BFGS: 25 21:16:37 -554.884068 6.8129 BFGS: 26 21:16:37 -556.048332 6.8046 BFGS: 27 21:16:37 -557.212877 6.7981 BFGS: 28 21:16:37 -558.379574 6.7919 BFGS: 29 21:16:37 -559.550185 6.7870 BFGS: 30 21:16:37 -560.725770 6.7837 BFGS: 31 21:16:37 -561.906991 6.7824 BFGS: 32 21:16:37 -563.094267 6.7832 BFGS: 33 21:16:37 -564.287799 6.7860 BFGS: 34 21:16:37 -565.487471 6.7907 BFGS: 35 21:16:37 -566.692412 6.7972 BFGS: 36 21:16:37 -567.895942 6.8045 BFGS: 37 21:16:37 -569.100718 6.8154 BFGS: 38 21:16:37 -570.312300 6.8250 BFGS: 39 21:16:37 -571.525548 6.8347 BFGS: 40 21:16:37 -572.741713 6.8445 BFGS: 41 21:16:37 -573.962021 6.8545 BFGS: 42 21:16:37 -575.187502 6.8649 BFGS: 43 21:16:37 -576.418980 6.8755 BFGS: 44 21:16:37 -577.657947 6.8890 BFGS: 45 21:16:37 -578.907194 6.9029 BFGS: 46 21:16:37 -580.165000 6.9148 BFGS: 47 21:16:37 -581.429657 6.9263 BFGS: 48 21:16:37 -582.702583 6.9412 BFGS: 49 21:16:38 -583.990482 6.9520 BFGS: 50 21:16:38 -585.283862 6.9628 BFGS: 51 21:16:38 -586.583260 6.9735 BFGS: 52 21:16:38 -587.888767 6.9841 BFGS: 53 21:16:38 -589.199645 6.9946 BFGS: 54 21:16:38 -590.514323 7.0082 BFGS: 55 21:16:38 -591.837432 7.0179 BFGS: 56 21:16:38 -593.164680 7.0296 BFGS: 57 21:16:38 -594.494532 7.0383 BFGS: 58 21:16:38 -595.825427 7.0448 BFGS: 59 21:16:38 -597.152302 7.0488 BFGS: 60 21:16:38 -598.469904 7.0470 BFGS: 61 21:16:38 -599.771737 7.0447 BFGS: 62 21:16:38 -601.053723 7.0386 BFGS: 63 21:16:38 -602.311048 7.0287 BFGS: 64 21:16:38 -603.540038 7.0151 BFGS: 65 21:16:38 -604.738539 6.9984 BFGS: 66 21:16:38 -605.905924 6.9789 BFGS: 67 21:16:38 -607.042844 6.9575 BFGS: 68 21:16:38 -608.151616 6.9536 BFGS: 69 21:16:38 -609.232198 7.1045 BFGS: 70 21:16:38 -610.290655 7.2545 BFGS: 71 21:16:38 -611.328187 7.4035 BFGS: 72 21:16:38 -612.347039 7.5494 BFGS: 73 21:16:38 -613.346985 7.6961 BFGS: 74 21:16:38 -614.332349 7.8410 BFGS: 75 21:16:39 -615.303831 7.9807 BFGS: 76 21:16:39 -616.260753 8.1229 BFGS: 77 21:16:39 -617.206206 8.2630 BFGS: 78 21:16:39 -618.141220 8.3986 BFGS: 79 21:16:39 -619.063841 8.5342 BFGS: 80 21:16:39 -619.977902 8.6685 BFGS: 81 21:16:39 -620.883130 8.8011 BFGS: 82 21:16:39 -621.784093 8.9317 BFGS: 83 21:16:39 -622.680710 9.0603 BFGS: 84 21:16:39 -623.572824 9.1871 BFGS: 85 21:16:39 -624.460791 9.3136 BFGS: 86 21:16:39 -625.343690 9.4369 BFGS: 87 21:16:39 -626.223054 9.5588 BFGS: 88 21:16:39 -627.109652 9.6792 BFGS: 89 21:16:39 -627.996362 9.7997 BFGS: 90 21:16:39 -628.883515 9.9202 BFGS: 91 21:16:39 -629.771597 10.0406 BFGS: 92 21:16:39 -630.661098 10.1606 BFGS: 93 21:16:39 -631.552485 10.2803 BFGS: 94 21:16:39 -632.446602 10.4045 BFGS: 95 21:16:39 -633.353259 10.5237 BFGS: 96 21:16:39 -634.263959 10.6421 BFGS: 97 21:16:39 -635.177073 10.7595 BFGS: 98 21:16:39 -636.092460 10.8756 BFGS: 99 21:16:40 -637.010769 10.9902 BFGS: 100 21:16:40 -637.933102 11.1028 BFGS: 101 21:16:40 -638.860833 11.2135 BFGS: 102 21:16:40 -639.795511 11.3220 BFGS: 103 21:16:40 -640.738825 11.4282 BFGS: 104 21:16:40 -641.692605 11.5318 BFGS: 105 21:16:40 -642.658839 11.6329 BFGS: 106 21:16:40 -643.639852 11.7281 BFGS: 107 21:16:40 -644.637272 11.8242 BFGS: 108 21:16:40 -645.654411 11.9166 BFGS: 109 21:16:40 -646.694310 12.0055 BFGS: 110 21:16:40 -647.760969 12.0910 BFGS: 111 21:16:40 -648.864133 12.1724 BFGS: 112 21:16:40 -650.032619 12.2540 BFGS: 113 21:16:40 -651.260351 12.3355 BFGS: 114 21:16:40 -652.544941 12.4152 BFGS: 115 21:16:40 -653.895307 12.4959 BFGS: 116 21:16:40 -655.312430 12.5752 BFGS: 117 21:16:40 -656.801912 12.6541 BFGS: 118 21:16:40 -658.371382 12.7323 BFGS: 119 21:16:40 -660.032361 12.8067 BFGS: 120 21:16:40 -661.796711 12.8877 BFGS: 121 21:16:40 -663.685938 12.9749 BFGS: 122 21:16:41 -665.750808 13.0766 BFGS: 123 21:16:41 -668.019811 13.1976 BFGS: 124 21:16:41 -670.523445 13.3476 BFGS: 125 21:16:41 -673.310237 13.5379 BFGS: 126 21:16:41 -676.435495 13.7833 BFGS: 127 21:16:41 -679.957087 14.0998 BFGS: 128 21:16:41 -683.898417 14.5000 BFGS: 129 21:16:41 -688.264214 14.9778 BFGS: 130 21:16:41 -692.766005 15.4672 BFGS: 131 21:16:41 -696.984077 15.8738 BFGS: 132 21:16:41 -700.653901 16.1607 BFGS: 133 21:16:41 -703.858051 16.3705 BFGS: 134 21:16:41 -706.432978 16.5130 BFGS: 135 21:16:41 -708.817681 16.6543 BFGS: 136 21:16:41 -711.131574 16.8104 BFGS: 137 21:16:41 -713.452977 16.9881 BFGS: 138 21:16:41 -715.796104 17.1906 BFGS: 139 21:16:41 -718.157021 17.4167 BFGS: 140 21:16:41 -720.522484 17.6635 BFGS: 141 21:16:41 -722.876926 17.9268 BFGS: 142 21:16:41 -725.208302 18.2008 BFGS: 143 21:16:41 -727.500756 18.4852 BFGS: 144 21:16:42 -729.743714 18.7756 BFGS: 145 21:16:42 -731.930737 19.0698 BFGS: 146 21:16:42 -734.059609 19.3706 BFGS: 147 21:16:42 -736.113013 19.6620 BFGS: 148 21:16:42 -738.117037 19.9572 BFGS: 149 21:16:42 -740.071442 20.2542 BFGS: 150 21:16:42 -741.975440 20.5523 BFGS: 151 21:16:42 -743.780404 20.8381 BFGS: 152 21:16:42 -745.552650 21.1269 BFGS: 153 21:16:42 -747.294536 21.4192 BFGS: 154 21:16:42 -748.971358 21.7050 BFGS: 155 21:16:42 -750.619822 21.9923 BFGS: 156 21:16:42 -752.234513 22.2782 BFGS: 157 21:16:42 -753.809298 22.5610 BFGS: 158 21:16:42 -755.341232 22.8391 BFGS: 159 21:16:42 -756.830274 23.1113 BFGS: 160 21:16:42 -758.278766 23.3773 BFGS: 161 21:16:42 -759.690440 23.6372 BFGS: 162 21:16:42 -761.069985 23.8915 BFGS: 163 21:16:42 -762.384783 24.1337 BFGS: 164 21:16:42 -763.696497 24.3757 BFGS: 165 21:16:43 -765.011861 24.6189 BFGS: 166 21:16:43 -766.330241 24.8683 BFGS: 167 21:16:43 -767.909742 25.2091 BFGS: 168 21:16:43 -770.722311 25.9143 BFGS: 169 21:16:43 -772.534353 26.3297 BFGS: 170 21:16:43 -777.425493 27.8235 BFGS: 171 21:16:43 -780.774354 28.8156 BFGS: 172 21:16:43 -784.676716 30.0735 BFGS: 173 21:16:43 -787.994521 31.1567 BFGS: 174 21:16:43 -791.371675 32.3136 BFGS: 175 21:16:43 -794.190050 33.2824 BFGS: 176 21:16:43 -796.948768 34.2601 BFGS: 177 21:16:43 -799.191712 35.0513 BFGS: 178 21:16:43 -801.466376 35.8642 BFGS: 179 21:16:43 -803.241726 36.4620 BFGS: 180 21:16:43 -805.447244 37.2019 BFGS: 181 21:16:43 -806.807990 37.6002 BFGS: 182 21:16:43 -810.341020 38.6181 BFGS: 183 21:16:43 -811.241170 38.8321 BFGS: 184 21:16:43 -815.059551 39.2559 BFGS: 185 21:16:43 -816.410378 39.4544 BFGS: 186 21:16:44 -820.002569 38.6693 BFGS: 187 21:16:44 -822.764834 38.2385 BFGS: 188 21:16:44 -834.118893 37.1777 BFGS: 189 21:16:44 -847.115678 36.8533 BFGS: 190 21:16:44 -862.497025 32.2813 BFGS: 191 21:16:44 -873.983503 29.4891 BFGS: 192 21:16:44 -886.964302 24.4684 BFGS: 193 21:16:44 -898.028419 19.6745 BFGS: 194 21:16:44 -907.424651 16.3998 BFGS: 195 21:16:44 -915.604228 17.4890 BFGS: 196 21:16:44 -923.083619 18.2069 BFGS: 197 21:16:44 -930.079587 18.0925 BFGS: 198 21:16:44 -937.173679 16.8708 BFGS: 199 21:16:44 -944.601546 14.8387 BFGS: 200 21:16:44 -951.539844 12.6832 BFGS: 201 21:16:44 -957.046808 10.4399 BFGS: 202 21:16:44 -960.998714 10.1314 BFGS: 203 21:16:44 -963.161136 12.1177 BFGS: 204 21:16:44 -968.674639 7.5649 BFGS: 205 21:16:44 -972.138049 7.3082 BFGS: 206 21:16:45 -975.121382 7.6341 BFGS: 207 21:16:45 -977.667300 7.7993 BFGS: 208 21:16:45 -979.802863 7.8953 BFGS: 209 21:16:45 -981.536317 7.8822 BFGS: 210 21:16:45 -982.905848 8.9389 BFGS: 211 21:16:45 -984.004180 10.4653 BFGS: 212 21:16:45 -985.080939 10.9841 BFGS: 213 21:16:45 -986.519877 9.5160 BFGS: 214 21:16:45 -988.440150 4.5099 BFGS: 215 21:16:45 -989.232681 4.2169 BFGS: 216 21:16:45 -989.529558 4.3382 BFGS: 217 21:16:45 -989.630546 3.6556 BFGS: 218 21:16:45 -989.694611 3.9129 BFGS: 219 21:16:45 -989.725429 4.0899 BFGS: 220 21:16:45 -989.739457 4.3016 BFGS: 221 21:16:45 -989.740263 4.2953 BFGS: 222 21:16:45 -989.754757 4.1908 BFGS: 223 21:16:45 -989.786019 4.0527 BFGS: 224 21:16:45 -989.845866 3.8934 BFGS: 225 21:16:45 -989.907745 3.8237 BFGS: 226 21:16:46 -989.970742 3.8189 BFGS: 227 21:16:46 -990.028905 3.8619 BFGS: 228 21:16:46 -990.072989 3.9556 BFGS: 229 21:16:46 -990.091116 4.0779 BFGS: 230 21:16:46 -990.093216 4.1051 BFGS: 231 21:16:46 -990.097203 4.1904 BFGS: 232 21:16:46 -990.098294 4.2013 BFGS: 233 21:16:46 -990.107218 4.2493 BFGS: 234 21:16:46 -990.124379 4.3219 BFGS: 235 21:16:46 -990.169397 4.4320 BFGS: 236 21:16:46 -990.259451 4.5682 BFGS: 237 21:16:46 -990.406078 4.7146 BFGS: 238 21:16:46 -990.620890 4.8704 BFGS: 239 21:16:46 -990.908536 5.0341 BFGS: 240 21:16:46 -991.268106 5.2038 BFGS: 241 21:16:46 -991.694515 5.3774 BFGS: 242 21:16:46 -992.179833 5.5529 BFGS: 243 21:16:46 -992.714422 5.7285 BFGS: 244 21:16:46 -993.287721 5.9024 BFGS: 245 21:16:46 -993.888369 6.0736 BFGS: 246 21:16:47 -994.501775 6.2406 BFGS: 247 21:16:47 -995.157569 6.4131 BFGS: 248 21:16:47 -995.878306 6.5935 BFGS: 249 21:16:47 -996.676546 6.7771 BFGS: 250 21:16:47 -997.582073 6.9687 BFGS: 251 21:16:47 -998.572119 7.1530 BFGS: 252 21:16:47 -999.669243 7.3327 BFGS: 253 21:16:47 -1000.880093 7.5063 BFGS: 254 21:16:47 -1002.209317 7.6722 BFGS: 255 21:16:47 -1003.660352 7.8297 BFGS: 256 21:16:47 -1005.244382 7.9804 BFGS: 257 21:16:47 -1006.943388 8.1177 BFGS: 258 21:16:47 -1008.762859 8.2421 BFGS: 259 21:16:47 -1010.698324 8.3614 BFGS: 260 21:16:47 -1012.764281 8.4683 BFGS: 261 21:16:47 -1014.926380 8.5627 BFGS: 262 21:16:47 -1017.194606 8.6495 BFGS: 263 21:16:47 -1019.583579 8.7221 BFGS: 264 21:16:47 -1022.076174 8.7828 BFGS: 265 21:16:47 -1024.648657 8.8242 BFGS: 266 21:16:48 -1027.282628 8.8499 BFGS: 267 21:16:48 -1029.985454 8.8574 BFGS: 268 21:16:48 -1032.737620 8.8480 BFGS: 269 21:16:48 -1035.522992 8.8136 BFGS: 270 21:16:48 -1038.373122 8.7467 BFGS: 271 21:16:48 -1041.118790 8.6572 BFGS: 272 21:16:48 -1043.879319 8.5233 BFGS: 273 21:16:48 -1046.341123 8.3928 BFGS: 274 21:16:48 -1049.070565 8.1653 BFGS: 275 21:16:48 -1051.403798 7.9489 BFGS: 276 21:16:48 -1053.911409 7.6318 BFGS: 277 21:16:48 -1056.105700 7.3084 BFGS: 278 21:16:48 -1058.368763 6.9011 BFGS: 279 21:16:48 -1060.354636 6.4901 BFGS: 280 21:16:48 -1062.335053 6.4064 BFGS: 281 21:16:48 -1064.093085 6.4267 BFGS: 282 21:16:48 -1065.799735 6.4685 BFGS: 283 21:16:48 -1067.356232 6.4831 BFGS: 284 21:16:49 -1068.827107 6.5002 BFGS: 285 21:16:49 -1070.185137 6.5023 BFGS: 286 21:16:49 -1071.475175 6.5086 BFGS: 287 21:16:49 -1072.675578 6.5045 BFGS: 288 21:16:49 -1073.820105 6.5009 BFGS: 289 21:16:49 -1074.905998 6.4945 BFGS: 290 21:16:49 -1075.946613 6.4888 BFGS: 291 21:16:49 -1076.942082 6.4837 BFGS: 292 21:16:49 -1077.905588 6.4798 BFGS: 293 21:16:49 -1078.835896 6.4722 BFGS: 294 21:16:49 -1079.744965 6.4714 BFGS: 295 21:16:49 -1080.625876 6.4630 BFGS: 296 21:16:49 -1081.497468 6.4629 BFGS: 297 21:16:49 -1082.343665 6.4555 BFGS: 298 21:16:49 -1083.190556 6.4632 BFGS: 299 21:16:49 -1084.008727 6.4533 BFGS: 300 21:16:49 -1084.845411 6.4722 BFGS: 301 21:16:49 -1085.646345 6.4609 BFGS: 302 21:16:49 -1086.475040 6.4798 BFGS: 303 21:16:50 -1087.271111 6.4783 BFGS: 304 21:16:50 -1088.089318 6.4951 BFGS: 305 21:16:50 -1088.888259 6.4945 BFGS: 306 21:16:50 -1089.699907 6.5110 BFGS: 307 21:16:50 -1090.503814 6.5194 BFGS: 308 21:16:50 -1091.316382 6.5335 BFGS: 309 21:16:50 -1092.124622 6.5423 BFGS: 310 21:16:50 -1092.937742 6.5552 BFGS: 311 21:16:50 -1093.751157 6.5679 BFGS: 312 21:16:50 -1094.568979 6.5861 BFGS: 313 21:16:50 -1095.394876 6.6066 BFGS: 314 21:16:50 -1096.216508 6.6195 BFGS: 315 21:16:50 -1097.050480 6.6449 BFGS: 316 21:16:50 -1097.888582 6.6647 BFGS: 317 21:16:50 -1098.732157 6.6861 BFGS: 318 21:16:50 -1099.583567 6.7083 BFGS: 319 21:16:50 -1100.442615 6.8095 BFGS: 320 21:16:51 -1101.310684 6.9671 BFGS: 321 21:16:51 -1102.188258 7.1262 BFGS: 322 21:16:51 -1103.076443 7.2755 BFGS: 323 21:16:51 -1103.975690 7.4288 BFGS: 324 21:16:51 -1104.887865 7.5763 BFGS: 325 21:16:51 -1105.814165 7.7181 BFGS: 326 21:16:51 -1106.753000 7.8591 BFGS: 327 21:16:51 -1107.706527 7.9939 BFGS: 328 21:16:51 -1108.679156 8.1248 BFGS: 329 21:16:51 -1109.661643 8.2539 BFGS: 330 21:16:51 -1110.664695 8.3778 BFGS: 331 21:16:51 -1111.681232 8.4982 BFGS: 332 21:16:51 -1112.717899 8.6152 BFGS: 333 21:16:51 -1113.770599 8.7272 BFGS: 334 21:16:51 -1114.843752 8.8367 BFGS: 335 21:16:51 -1115.934836 8.9405 BFGS: 336 21:16:51 -1117.047114 9.0421 BFGS: 337 21:16:51 -1118.177708 9.1427 BFGS: 338 21:16:52 -1119.341851 9.2267 BFGS: 339 21:16:52 -1120.516018 9.3217 BFGS: 340 21:16:52 -1121.721373 9.4057 BFGS: 341 21:16:52 -1122.943858 9.4854 BFGS: 342 21:16:52 -1124.198478 9.5611 BFGS: 343 21:16:52 -1125.467560 9.6320 BFGS: 344 21:16:52 -1126.767565 9.7026 BFGS: 345 21:16:52 -1128.085700 9.7772 BFGS: 346 21:16:52 -1129.434463 9.8666 BFGS: 347 21:16:52 -1130.804027 9.9495 BFGS: 348 21:16:52 -1132.207545 10.0300 BFGS: 349 21:16:52 -1133.628532 10.0987 BFGS: 350 21:16:52 -1135.095642 10.1715 BFGS: 351 21:16:52 -1136.571019 10.2352 BFGS: 352 21:16:52 -1138.088476 10.2943 BFGS: 353 21:16:52 -1139.623927 10.3536 BFGS: 354 21:16:52 -1141.194041 10.4079 BFGS: 355 21:16:53 -1142.785209 10.4588 BFGS: 356 21:16:53 -1144.415656 10.5022 BFGS: 357 21:16:53 -1146.062051 10.5458 BFGS: 358 21:16:53 -1147.752042 10.5853 BFGS: 359 21:16:53 -1149.462022 10.6183 BFGS: 360 21:16:53 -1151.211772 10.6497 BFGS: 361 21:16:53 -1152.980632 10.6767 BFGS: 362 21:16:53 -1154.794242 10.7012 BFGS: 363 21:16:53 -1156.621137 10.7213 BFGS: 364 21:16:53 -1158.500202 10.7392 BFGS: 365 21:16:53 -1160.385941 10.7466 BFGS: 366 21:16:53 -1162.341546 10.7592 BFGS: 367 21:16:53 -1164.282283 10.7615 BFGS: 368 21:16:53 -1166.316404 10.7686 BFGS: 369 21:16:53 -1168.283016 10.7575 BFGS: 370 21:16:53 -1169.737313 10.7184 BFGS: 371 21:16:54 -1171.781081 10.6923 BFGS: 372 21:16:54 -1174.017126 10.7270 BFGS: 373 21:16:54 -1176.716267 10.9264 BFGS: 374 21:16:54 -1178.956930 10.7838 BFGS: 375 21:16:54 -1181.188499 10.9085 BFGS: 376 21:16:54 -1183.469729 11.0374 BFGS: 377 21:16:54 -1185.781708 11.1663 BFGS: 378 21:16:54 -1188.129800 11.2973 BFGS: 379 21:16:54 -1190.514140 11.4362 BFGS: 380 21:16:54 -1192.940625 11.5742 BFGS: 381 21:16:54 -1195.398822 11.7146 BFGS: 382 21:16:54 -1197.891732 11.8559 BFGS: 383 21:16:54 -1200.426270 11.9975 BFGS: 384 21:16:54 -1202.996585 12.1401 BFGS: 385 21:16:54 -1205.604831 12.2923 BFGS: 386 21:16:54 -1208.252746 12.4465 BFGS: 387 21:16:55 -1210.940628 12.5945 BFGS: 388 21:16:55 -1213.665368 12.7440 BFGS: 389 21:16:55 -1216.429704 12.9025 BFGS: 390 21:16:55 -1219.232023 13.0550 BFGS: 391 21:16:55 -1222.076737 13.2147 BFGS: 392 21:16:55 -1224.964735 13.3730 BFGS: 393 21:16:55 -1227.890327 13.5385 BFGS: 394 21:16:55 -1230.856728 13.7060 BFGS: 395 21:16:55 -1233.862829 13.8708 BFGS: 396 21:16:55 -1236.916102 14.0361 BFGS: 397 21:16:55 -1240.008617 14.2049 BFGS: 398 21:16:55 -1243.146319 14.3761 BFGS: 399 21:16:55 -1246.323333 14.5465 BFGS: 400 21:16:55 -1249.546811 14.7196 BFGS: 401 21:16:55 -1252.813733 14.8958 BFGS: 402 21:16:55 -1256.122654 15.0711 BFGS: 403 21:16:56 -1259.477006 15.2460 BFGS: 404 21:16:56 -1262.871607 15.4209 BFGS: 405 21:16:56 -1266.309231 15.5970 BFGS: 406 21:16:56 -1269.789765 15.7739 BFGS: 407 21:16:56 -1273.313386 15.9516 BFGS: 408 21:16:56 -1276.880182 16.1301 BFGS: 409 21:16:56 -1280.490680 16.3121 BFGS: 410 21:16:56 -1284.143105 16.4917 BFGS: 411 21:16:56 -1287.839890 16.6720 BFGS: 412 21:16:56 -1291.581538 16.8650 BFGS: 413 21:16:56 -1295.367151 17.0498 BFGS: 414 21:16:56 -1299.205906 17.2336 BFGS: 415 21:16:56 -1303.079108 17.4143 BFGS: 416 21:16:56 -1306.996180 17.5980 BFGS: 417 21:16:56 -1310.953066 17.7807 BFGS: 418 21:16:56 -1314.953188 17.9644 BFGS: 419 21:16:57 -1318.995128 18.1448 BFGS: 420 21:16:57 -1323.078357 18.3236 BFGS: 421 21:16:57 -1327.200523 18.5009 BFGS: 422 21:16:57 -1331.361888 18.6769 BFGS: 423 21:16:57 -1335.561322 18.8514 BFGS: 424 21:16:57 -1339.797894 19.0241 BFGS: 425 21:16:57 -1344.070503 19.1949 BFGS: 426 21:16:57 -1348.378164 19.3671 BFGS: 427 21:16:57 -1352.715815 19.5327 BFGS: 428 21:16:57 -1357.089506 19.6966 BFGS: 429 21:16:57 -1361.493045 19.8571 BFGS: 430 21:16:57 -1365.926447 20.0190 BFGS: 431 21:16:57 -1370.388529 20.1769 BFGS: 432 21:16:57 -1374.878325 20.3276 BFGS: 433 21:16:57 -1379.388566 20.4735 BFGS: 434 21:16:57 -1383.920198 20.6152 BFGS: 435 21:16:58 -1388.470970 20.7557 BFGS: 436 21:16:58 -1393.043231 20.8889 BFGS: 437 21:16:58 -1397.623819 21.0189 BFGS: 438 21:16:58 -1402.219714 21.1452 BFGS: 439 21:16:58 -1406.821878 21.2635 BFGS: 440 21:16:58 -1411.431230 21.3769 BFGS: 441 21:16:58 -1416.047699 21.4888 BFGS: 442 21:16:58 -1420.652432 21.5873 BFGS: 443 21:16:58 -1425.268873 21.6798 BFGS: 444 21:16:58 -1429.869540 21.7669 BFGS: 445 21:16:58 -1434.464496 21.8500 BFGS: 446 21:16:58 -1439.055406 21.9210 BFGS: 447 21:16:58 -1443.627502 21.9830 BFGS: 448 21:16:58 -1448.186989 22.0386 BFGS: 449 21:16:58 -1452.728497 22.0895 BFGS: 450 21:16:59 -1457.250154 22.1300 BFGS: 451 21:16:59 -1461.754326 22.1680 BFGS: 452 21:16:59 -1466.230478 22.1972 BFGS: 453 21:16:59 -1470.698874 22.2250 BFGS: 454 21:16:59 -1475.115570 22.2345 BFGS: 455 21:16:59 -1479.539990 22.2496 BFGS: 456 21:16:59 -1483.934069 22.2525 BFGS: 457 21:16:59 -1488.301450 22.2484 BFGS: 458 21:16:59 -1492.647334 22.2419 BFGS: 459 21:16:59 -1496.962150 22.2253 BFGS: 460 21:16:59 -1501.263938 22.2058 BFGS: 461 21:16:59 -1505.533747 22.1787 BFGS: 462 21:16:59 -1509.793431 22.1475 BFGS: 463 21:17:00 -1514.037458 22.1105 BFGS: 464 21:17:00 -1518.268912 22.0744 BFGS: 465 21:17:00 -1522.478270 22.0257 BFGS: 466 21:17:00 -1526.684359 21.9778 BFGS: 467 21:17:00 -1530.859730 21.9227 BFGS: 468 21:17:00 -1535.040488 21.8637 BFGS: 469 21:17:00 -1539.179929 21.7901 BFGS: 470 21:17:00 -1543.323317 21.7162 BFGS: 471 21:17:00 -1547.428933 21.6363 BFGS: 472 21:17:00 -1551.529924 21.5488 BFGS: 473 21:17:00 -1555.594678 21.4552 BFGS: 474 21:17:00 -1559.638142 21.3567 BFGS: 475 21:17:00 -1563.649783 21.2446 BFGS: 476 21:17:00 -1567.657346 21.1306 BFGS: 477 21:17:01 -1571.620551 21.0047 BFGS: 478 21:17:01 -1575.573200 20.8792 BFGS: 479 21:17:01 -1579.484930 20.7428 BFGS: 480 21:17:01 -1583.372749 20.6032 BFGS: 481 21:17:01 -1587.240913 20.4505 BFGS: 482 21:17:01 -1591.059779 20.2964 BFGS: 483 21:17:01 -1594.850946 20.1239 BFGS: 484 21:17:01 -1598.622746 19.9462 BFGS: 485 21:17:01 -1602.349387 19.7606 BFGS: 486 21:17:01 -1606.055004 19.5654 BFGS: 487 21:17:01 -1609.716576 19.3643 BFGS: 488 21:17:01 -1613.361229 19.1567 BFGS: 489 21:17:01 -1616.949666 18.9315 BFGS: 490 21:17:02 -1620.531776 18.7123 BFGS: 491 21:17:02 -1624.035343 18.4685 BFGS: 492 21:17:02 -1627.565209 18.2337 BFGS: 493 21:17:02 -1630.999646 17.9669 BFGS: 494 21:17:02 -1634.475938 17.7135 BFGS: 495 21:17:02 -1637.819026 17.4226 BFGS: 496 21:17:02 -1641.254903 17.1533 BFGS: 497 21:17:02 -1644.506845 16.8408 BFGS: 498 21:17:02 -1647.888806 16.5610 BFGS: 499 21:17:02 -1651.082625 16.2281 BFGS: 500 21:17:02 -1654.382100 16.2946 BFGS: 501 21:17:02 -1657.522257 16.4768 BFGS: 502 21:17:03 -1660.735795 16.5857 BFGS: 503 21:17:03 -1663.827092 16.7480 BFGS: 504 21:17:03 -1666.958289 17.0241 BFGS: 505 21:17:03 -1669.992227 17.4322 BFGS: 506 21:17:03 -1673.048692 17.8120 BFGS: 507 21:17:03 -1676.026159 18.2248 BFGS: 508 21:17:03 -1679.012074 18.6049 BFGS: 509 21:17:03 -1681.931735 19.0158 BFGS: 510 21:17:03 -1684.842600 19.4062 BFGS: 511 21:17:03 -1687.699867 19.8211 BFGS: 512 21:17:03 -1690.543479 20.2194 BFGS: 513 21:17:03 -1693.329878 20.6337 BFGS: 514 21:17:04 -1696.106886 21.0208 BFGS: 515 21:17:04 -1698.821921 21.4311 BFGS: 516 21:17:04 -1701.527076 21.8084 BFGS: 517 21:17:04 -1704.164248 22.2134 BFGS: 518 21:17:04 -1706.795705 22.5754 BFGS: 519 21:17:04 -1709.344472 22.9716 BFGS: 520 21:17:04 -1711.899492 23.2968 BFGS: 521 21:17:04 -1714.338560 23.6861 BFGS: 522 21:17:04 -1716.808801 23.9586 BFGS: 523 21:17:04 -1719.123453 24.3464 BFGS: 524 21:17:04 -1721.483791 24.5175 BFGS: 525 21:17:04 -1723.633296 24.8993 BFGS: 526 21:17:05 -1725.836624 24.9392 BFGS: 527 21:17:05 -1727.777005 25.2926 BFGS: 528 21:17:05 -1729.739421 25.1841 BFGS: 529 21:17:05 -1731.414785 25.4623 BFGS: 530 21:17:05 -1733.051425 25.1793 BFGS: 531 21:17:05 -1734.432206 25.3697 BFGS: 532 21:17:05 -1735.829146 24.8493 BFGS: 533 21:17:05 -1737.212972 24.9948 BFGS: 534 21:17:05 -1738.925847 24.5619 BFGS: 535 21:17:05 -1741.046744 24.6530 BFGS: 536 21:17:05 -1743.966135 24.6018 BFGS: 537 21:17:05 -1747.889574 24.4708 BFGS: 538 21:17:06 -1753.149256 24.2202 BFGS: 539 21:17:06 -1759.875196 23.8628 BFGS: 540 21:17:06 -1768.222499 23.3497 BFGS: 541 21:17:06 -1778.019169 22.7189 BFGS: 542 21:17:06 -1789.204413 21.8861 BFGS: 543 21:17:06 -1801.328260 21.9173 BFGS: 544 21:17:06 -1814.143811 21.5891 BFGS: 545 21:17:06 -1827.229412 20.7926 BFGS: 546 21:17:06 -1840.443133 19.4528 BFGS: 547 21:17:06 -1853.435587 17.4877 BFGS: 548 21:17:06 -1865.858229 14.7830 BFGS: 549 21:17:07 -1877.186004 11.1772 BFGS: 550 21:17:07 -1885.732709 12.8342 BFGS: 551 21:17:07 -1889.714919 14.2857 BFGS: 552 21:17:07 -1890.755729 14.2123 BFGS: 553 21:17:07 -1891.982109 13.6559 BFGS: 554 21:17:07 -1892.426613 13.2383 BFGS: 555 21:17:07 -1893.148328 12.4222 BFGS: 556 21:17:07 -1893.532499 11.9512 BFGS: 557 21:17:07 -1893.885072 11.6237 BFGS: 558 21:17:07 -1894.036245 11.4849 BFGS: 559 21:17:07 -1894.148245 11.4146 BFGS: 560 21:17:08 -1894.178163 11.3837 BFGS: 561 21:17:08 -1894.361773 11.2577 BFGS: 562 21:17:08 -1894.688970 11.0724 BFGS: 563 21:17:08 -1895.566278 10.5849 BFGS: 564 21:17:08 -1897.487767 9.5010 BFGS: 565 21:17:08 -1899.340373 8.6180 BFGS: 566 21:17:08 -1901.259829 7.8265 BFGS: 567 21:17:08 -1903.202211 7.0894 BFGS: 568 21:17:08 -1905.094640 6.3792 BFGS: 569 21:17:08 -1906.888304 5.6671 BFGS: 570 21:17:08 -1908.544016 4.9397 BFGS: 571 21:17:09 -1910.026724 4.1946 BFGS: 572 21:17:09 -1911.305168 3.4252 BFGS: 573 21:17:09 -1912.352851 2.6343 BFGS: 574 21:17:09 -1913.141907 1.8107 BFGS: 575 21:17:09 -1913.652130 0.9524 BFGS: 576 21:17:09 -1913.854132 0.1171 BFGS: 577 21:17:09 -1913.855910 0.0257 BFGS: 578 21:17:09 -1913.855961 0.0109 BFGS: 579 21:17:09 -1913.855978 0.0027 BFGS: 580 21:17:09 -1913.855979 0.0012 BFGS: 581 21:17:09 -1913.855979 0.0003 BFGS: 582 21:17:10 -1913.855979 0.0001 BFGS: 583 21:17:10 -1913.855979 0.0000 BFGS: 584 21:17:10 -1913.855979 0.0000 BFGS: 585 21:17:10 -1913.855979 0.0000 BFGS: 586 21:17:10 -1913.855979 0.0000 BFGS: 587 21:17:10 -1913.855979 0.0000 Minimization converged after 587 steps. Maximum force component: 3.2899954827572417e-09 eV/Angstrom Maximum stress component: 7.690075318520816e-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', '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 = [[5.64999702e-01 3.86036282e-31 2.50000000e-01] [9.35000298e-01 3.54513260e-31 7.50000000e-01] [4.35000298e-01 5.00000000e-01 2.50000000e-01] [6.49997018e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.64999702e-01 0.00000000e+00] [7.50000000e-01 9.35000298e-01 0.00000000e+00] [2.50000000e-01 4.35000298e-01 5.00000000e-01] [7.50000000e-01 6.49997018e-02 5.00000000e-01] [0.00000000e+00 2.50000000e-01 5.64999702e-01] [0.00000000e+00 7.50000000e-01 9.35000298e-01] [5.00000000e-01 2.50000000e-01 4.35000298e-01] [5.00000000e-01 7.50000000e-01 6.49997018e-02] [7.60754231e-01 0.00000000e+00 2.50000000e-01] [7.39245769e-01 0.00000000e+00 7.50000000e-01] [2.39245769e-01 5.00000000e-01 2.50000000e-01] [2.60754231e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.60754231e-01 1.60754154e-31] [7.50000000e-01 7.39245769e-01 0.00000000e+00] [2.50000000e-01 2.39245769e-01 5.00000000e-01] [7.50000000e-01 2.60754231e-01 5.00000000e-01] [0.00000000e+00 2.50000000e-01 7.60754231e-01] [0.00000000e+00 7.50000000e-01 7.39245769e-01] [5.00000000e-01 2.50000000e-01 2.39245769e-01] [5.00000000e-01 7.50000000e-01 2.60754231e-01] [3.06753687e-01 3.35361404e-01 6.63183759e-01] [1.93246313e-01 6.64638596e-01 1.63183759e-01] [6.93246313e-01 8.35361404e-01 8.36816241e-01] [8.06753687e-01 1.64638596e-01 3.36816241e-01] [6.63183759e-01 3.06753687e-01 3.35361404e-01] [1.63183759e-01 1.93246313e-01 6.64638596e-01] [8.36816241e-01 6.93246313e-01 8.35361404e-01] [3.36816241e-01 8.06753687e-01 1.64638596e-01] [3.35361404e-01 6.63183759e-01 3.06753687e-01] [6.64638596e-01 1.63183759e-01 1.93246313e-01] [8.35361404e-01 8.36816241e-01 6.93246313e-01] [1.64638596e-01 3.36816241e-01 8.06753687e-01] [8.06753687e-01 8.35361404e-01 1.63183759e-01] [6.93246313e-01 1.64638596e-01 6.63183759e-01] [1.93246313e-01 3.35361404e-01 3.36816241e-01] [3.06753687e-01 6.64638596e-01 8.36816241e-01] [1.63183759e-01 8.06753687e-01 8.35361404e-01] [6.63183759e-01 6.93246313e-01 1.64638596e-01] [3.36816241e-01 1.93246313e-01 3.35361404e-01] [8.36816241e-01 3.06753687e-01 6.64638596e-01] [8.35361404e-01 1.63183759e-01 8.06753687e-01] [1.64638596e-01 6.63183759e-01 6.93246313e-01] [3.35361404e-01 3.36816241e-01 1.93246313e-01] [6.64638596e-01 8.36816241e-01 3.06753687e-01] [8.89332161e-01 1.43048973e-01 7.35434224e-02] [6.10667839e-01 8.56951027e-01 5.73543422e-01] [1.10667839e-01 6.43048973e-01 4.26456578e-01] [3.89332161e-01 3.56951027e-01 9.26456578e-01] [7.35434224e-02 8.89332161e-01 1.43048973e-01] [5.73543422e-01 6.10667839e-01 8.56951027e-01] [4.26456578e-01 1.10667839e-01 6.43048973e-01] [9.26456578e-01 3.89332161e-01 3.56951027e-01] [1.43048973e-01 7.35434224e-02 8.89332161e-01] [8.56951027e-01 5.73543422e-01 6.10667839e-01] [6.43048973e-01 4.26456578e-01 1.10667839e-01] [3.56951027e-01 9.26456578e-01 3.89332161e-01] [3.89332161e-01 6.43048973e-01 5.73543422e-01] [1.10667839e-01 3.56951027e-01 7.35434224e-02] [6.10667839e-01 1.43048973e-01 9.26456578e-01] [8.89332161e-01 8.56951027e-01 4.26456578e-01] [5.73543422e-01 3.89332161e-01 6.43048973e-01] [7.35434224e-02 1.10667839e-01 3.56951027e-01] [9.26456578e-01 6.10667839e-01 1.43048973e-01] [4.26456578e-01 8.89332161e-01 8.56951027e-01] [6.43048973e-01 5.73543422e-01 3.89332161e-01] [3.56951027e-01 7.35434224e-02 1.10667839e-01] [1.43048973e-01 9.26456578e-01 6.10667839e-01] [8.56951027e-01 4.26456578e-01 8.89332161e-01]] cellpar = Cell([6.524844928607971, 6.524844928607971, 6.524844928607971]) forces = [[ 2.08256781e-09 1.37258535e-29 2.05887803e-29] [-2.08256781e-09 -4.11775606e-29 -3.43146338e-29] [-2.08256781e-09 0.00000000e+00 4.11775606e-29] [ 2.08256781e-09 0.00000000e+00 -4.11775606e-29] [-4.11775606e-29 2.08256781e-09 0.00000000e+00] [ 1.37258535e-29 -2.08256781e-09 -5.49034142e-29] [ 4.11775606e-29 -2.08256781e-09 0.00000000e+00] [-4.11775606e-29 2.08256781e-09 -1.37258535e-28] [ 0.00000000e+00 -3.43146338e-29 2.08256781e-09] [-4.11775606e-29 1.37258535e-29 -2.08256781e-09] [ 0.00000000e+00 4.11775606e-29 -2.08256781e-09] [-1.37258535e-28 -4.11775606e-29 2.08256781e-09] [-7.08987471e-10 -3.43146338e-29 0.00000000e+00] [ 7.08987471e-10 -2.47065364e-28 0.00000000e+00] [ 7.08987471e-10 0.00000000e+00 1.37258535e-29] [-7.08987471e-10 0.00000000e+00 -1.37258535e-29] [ 0.00000000e+00 -7.08987471e-10 -3.29420485e-28] [ 0.00000000e+00 7.08987471e-10 2.19613657e-28] [ 1.37258535e-29 7.08987471e-10 -2.19613657e-28] [-1.37258535e-29 -7.08987471e-10 -2.19613657e-28] [-2.74517071e-28 0.00000000e+00 -7.08987471e-10] [ 4.11775606e-29 0.00000000e+00 7.08987471e-10] [ 0.00000000e+00 1.37258535e-29 7.08987471e-10] [ 0.00000000e+00 -1.37258535e-29 -7.08987471e-10] [ 7.74935007e-10 -1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 -1.87901579e-09 3.06794163e-09] [ 7.74935007e-10 1.87901579e-09 3.06794163e-09] [-3.06794163e-09 7.74935007e-10 -1.87901579e-09] [-3.06794163e-09 -7.74935007e-10 1.87901579e-09] [ 3.06794163e-09 -7.74935007e-10 -1.87901579e-09] [ 3.06794163e-09 7.74935007e-10 1.87901579e-09] [-1.87901579e-09 -3.06794163e-09 7.74935007e-10] [ 1.87901579e-09 -3.06794163e-09 -7.74935007e-10] [-1.87901579e-09 3.06794163e-09 -7.74935007e-10] [ 1.87901579e-09 3.06794163e-09 7.74935007e-10] [ 7.74935007e-10 -1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 1.87901579e-09 -3.06794163e-09] [-7.74935007e-10 -1.87901579e-09 3.06794163e-09] [ 7.74935007e-10 1.87901579e-09 3.06794163e-09] [-3.06794163e-09 7.74935007e-10 -1.87901579e-09] [-3.06794163e-09 -7.74935007e-10 1.87901579e-09] [ 3.06794163e-09 -7.74935007e-10 -1.87901579e-09] [ 3.06794163e-09 7.74935007e-10 1.87901579e-09] [-1.87901579e-09 -3.06794163e-09 7.74935007e-10] [ 1.87901579e-09 -3.06794163e-09 -7.74935007e-10] [-1.87901579e-09 3.06794163e-09 -7.74935007e-10] [ 1.87901579e-09 3.06794163e-09 7.74935007e-10] [ 3.28999548e-09 9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 -9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 9.14899645e-10 2.55111808e-10] [ 3.28999548e-09 -9.14899645e-10 2.55111808e-10] [-2.55111808e-10 3.28999548e-09 9.14899645e-10] [-2.55111808e-10 -3.28999548e-09 -9.14899645e-10] [ 2.55111808e-10 -3.28999548e-09 9.14899645e-10] [ 2.55111808e-10 3.28999548e-09 -9.14899645e-10] [ 9.14899645e-10 -2.55111808e-10 3.28999548e-09] [-9.14899645e-10 -2.55111808e-10 -3.28999548e-09] [ 9.14899645e-10 2.55111808e-10 -3.28999548e-09] [-9.14899645e-10 2.55111808e-10 3.28999548e-09] [ 3.28999548e-09 9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 -9.14899645e-10 -2.55111808e-10] [-3.28999548e-09 9.14899645e-10 2.55111808e-10] [ 3.28999548e-09 -9.14899645e-10 2.55111808e-10] [-2.55111808e-10 3.28999548e-09 9.14899645e-10] [-2.55111808e-10 -3.28999548e-09 -9.14899645e-10] [ 2.55111808e-10 -3.28999548e-09 9.14899645e-10] [ 2.55111808e-10 3.28999548e-09 -9.14899645e-10] [ 9.14899645e-10 -2.55111808e-10 3.28999548e-09] [-9.14899645e-10 -2.55111808e-10 -3.28999548e-09] [ 9.14899645e-10 2.55111808e-10 -3.28999548e-09] [-9.14899645e-10 2.55111808e-10 3.28999548e-09]] stress = [7.69007532e-11 7.69007532e-11 7.69007532e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.5813330408764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0