element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_163_ghi_i Parameter names: ['a', 'c/a', '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: ['8.293', '0.90952611', '0.8005223', '0.83505567', '0.14328518', '0.5881771', '0.64929852', '0.93929332', '0.57255935'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.1994777 0.8005223 0.25 ] [0.14328518 0.30822951 0.5881771 ] [0.93929332 0.2899948 0.57255935]] spacegroup = 163 cell = [[8.293, 0, 0], [-4.1465, 7.1819486735843, 0], [0, 0, 7.5427]] ========================================= Step Time Energy fmax BFGS: 0 10:15:32 -197.217697 29.810137 BFGS: 1 10:15:33 -216.987223 16.689185 BFGS: 2 10:15:33 -230.162706 14.646143 BFGS: 3 10:15:33 -241.245500 14.516608 BFGS: 4 10:15:34 -251.174854 11.578761 BFGS: 5 10:15:34 -258.939750 9.838701 BFGS: 6 10:15:35 -265.733983 8.488282 BFGS: 7 10:15:35 -271.721322 7.709926 BFGS: 8 10:15:35 -277.317106 7.566246 BFGS: 9 10:15:36 -282.753261 7.662720 BFGS: 10 10:15:36 -286.973285 8.222304 BFGS: 11 10:15:37 -291.616740 8.891380 BFGS: 12 10:15:37 -295.967535 9.362828 BFGS: 13 10:15:37 -299.239769 9.233200 BFGS: 14 10:15:38 -301.563722 8.770742 BFGS: 15 10:15:38 -303.340645 8.238259 BFGS: 16 10:15:39 -304.907770 7.745258 BFGS: 17 10:15:39 -306.412266 7.302539 BFGS: 18 10:15:40 -307.914216 6.904031 BFGS: 19 10:15:40 -309.441249 6.523609 BFGS: 20 10:15:41 -311.011665 6.161613 BFGS: 21 10:15:41 -312.638755 6.062619 BFGS: 22 10:15:41 -314.328989 5.990503 BFGS: 23 10:15:42 -316.073074 5.922338 BFGS: 24 10:15:42 -317.777941 5.853926 BFGS: 25 10:15:43 -319.489388 6.158505 BFGS: 26 10:15:43 -321.206354 6.596499 BFGS: 27 10:15:44 -322.934308 7.060075 BFGS: 28 10:15:44 -324.683136 7.542194 BFGS: 29 10:15:45 -326.449542 8.061735 BFGS: 30 10:15:45 -328.242417 8.610807 BFGS: 31 10:15:46 -330.068926 9.182371 BFGS: 32 10:15:46 -331.939668 9.775392 BFGS: 33 10:15:47 -333.868748 10.382304 BFGS: 34 10:15:47 -335.874949 10.997008 BFGS: 35 10:15:47 -337.982018 11.603557 BFGS: 36 10:15:48 -340.220135 12.197517 BFGS: 37 10:15:48 -342.620394 12.766206 BFGS: 38 10:15:49 -345.223497 13.283015 BFGS: 39 10:15:49 -348.068754 13.742332 BFGS: 40 10:15:50 -351.203147 14.125266 BFGS: 41 10:15:50 -354.676089 14.412289 BFGS: 42 10:15:51 -358.538870 14.586113 BFGS: 43 10:15:51 -362.844340 14.634240 BFGS: 44 10:15:52 -367.650625 14.562713 BFGS: 45 10:15:52 -373.021406 14.361596 BFGS: 46 10:15:53 -379.028743 14.066655 BFGS: 47 10:15:53 -385.770623 13.718224 BFGS: 48 10:15:54 -393.361984 13.364579 BFGS: 49 10:15:54 -401.937969 13.025350 BFGS: 50 10:15:55 -411.595869 12.649408 BFGS: 51 10:15:55 -422.087255 12.695185 BFGS: 52 10:15:56 -431.720501 13.071241 BFGS: 53 10:15:56 -439.022559 13.176432 BFGS: 54 10:15:57 -445.148873 13.057464 BFGS: 55 10:15:57 -447.064288 12.790229 BFGS: 56 10:15:58 -448.261930 12.517653 BFGS: 57 10:15:58 -449.367231 12.260971 BFGS: 58 10:15:59 -450.454474 12.033877 BFGS: 59 10:15:59 -451.542050 11.836114 BFGS: 60 10:16:00 -452.639235 11.656309 BFGS: 61 10:16:00 -453.747167 11.493472 BFGS: 62 10:16:01 -454.872165 11.342738 BFGS: 63 10:16:01 -456.005955 11.203627 BFGS: 64 10:16:02 -457.130999 11.075256 BFGS: 65 10:16:03 -458.255228 10.951389 BFGS: 66 10:16:03 -459.382385 10.836100 BFGS: 67 10:16:04 -460.527277 10.730689 BFGS: 68 10:16:04 -461.716464 10.641130 BFGS: 69 10:16:05 -462.992345 10.584596 BFGS: 70 10:16:05 -464.413734 10.562522 BFGS: 71 10:16:06 -466.045205 10.604314 BFGS: 72 10:16:06 -467.932912 10.713287 BFGS: 73 10:16:07 -470.119670 10.903093 BFGS: 74 10:16:07 -472.648700 11.167522 BFGS: 75 10:16:08 -475.581727 11.515962 BFGS: 76 10:16:08 -478.996712 11.923725 BFGS: 77 10:16:09 -483.011138 12.395413 BFGS: 78 10:16:09 -487.787056 12.932220 BFGS: 79 10:16:10 -493.549362 13.512736 BFGS: 80 10:16:11 -500.573358 14.116481 BFGS: 81 10:16:11 -508.220317 14.596738 BFGS: 82 10:16:12 -515.639986 14.722979 BFGS: 83 10:16:12 -519.978416 14.429049 BFGS: 84 10:16:13 -522.274966 14.185153 BFGS: 85 10:16:13 -524.146662 14.007923 BFGS: 86 10:16:14 -525.882175 13.867586 BFGS: 87 10:16:14 -527.561234 13.752674 BFGS: 88 10:16:15 -529.216452 13.647862 BFGS: 89 10:16:15 -530.867730 13.549764 BFGS: 90 10:16:16 -532.526495 13.451505 BFGS: 91 10:16:17 -534.193130 13.348567 BFGS: 92 10:16:17 -535.890454 13.233212 BFGS: 93 10:16:18 -537.657433 13.095818 BFGS: 94 10:16:18 -539.572354 12.911608 BFGS: 95 10:16:19 -541.811049 12.645909 BFGS: 96 10:16:19 -544.564405 12.309029 BFGS: 97 10:16:20 -547.514915 12.371884 BFGS: 98 10:16:20 -551.010048 13.077724 BFGS: 99 10:16:21 -554.636777 13.733630 BFGS: 100 10:16:21 -559.133196 14.601425 BFGS: 101 10:16:22 -563.737840 15.340746 BFGS: 102 10:16:23 -569.620148 16.178981 BFGS: 103 10:16:23 -576.085545 16.613563 BFGS: 104 10:16:24 -585.087805 15.547940 BFGS: 105 10:16:24 -591.973894 11.502258 BFGS: 106 10:16:25 -593.953783 11.361349 BFGS: 107 10:16:25 -595.478173 11.390831 BFGS: 108 10:16:26 -596.903668 11.530349 BFGS: 109 10:16:26 -598.295811 11.674447 BFGS: 110 10:16:27 -599.675071 11.814533 BFGS: 111 10:16:28 -601.054002 11.956323 BFGS: 112 10:16:28 -602.437671 12.095599 BFGS: 113 10:16:29 -603.829773 12.235850 BFGS: 114 10:16:29 -605.235132 12.380136 BFGS: 115 10:16:30 -606.646826 12.522416 BFGS: 116 10:16:31 -608.078372 12.678995 BFGS: 117 10:16:31 -609.524279 12.827992 BFGS: 118 10:16:32 -610.988553 12.979511 BFGS: 119 10:16:32 -612.449726 13.137298 BFGS: 120 10:16:33 -613.896530 13.294348 BFGS: 121 10:16:33 -615.332462 13.458959 BFGS: 122 10:16:34 -616.754823 13.616213 BFGS: 123 10:16:35 -618.168335 13.773941 BFGS: 124 10:16:35 -619.571583 13.932843 BFGS: 125 10:16:36 -620.964643 14.092970 BFGS: 126 10:16:36 -622.348115 14.255955 BFGS: 127 10:16:37 -623.721905 14.420677 BFGS: 128 10:16:37 -625.088470 14.584269 BFGS: 129 10:16:38 -626.448627 14.749239 BFGS: 130 10:16:39 -627.803494 14.915449 BFGS: 131 10:16:39 -629.153269 15.082254 BFGS: 132 10:16:40 -630.432922 15.184233 BFGS: 133 10:16:40 -631.575433 15.354158 BFGS: 134 10:16:41 -632.679024 15.496020 BFGS: 135 10:16:42 -633.763526 15.639758 BFGS: 136 10:16:42 -634.852516 15.778876 BFGS: 137 10:16:43 -635.945945 15.918842 BFGS: 138 10:16:43 -637.046703 16.058474 BFGS: 139 10:16:44 -638.154337 16.198757 BFGS: 140 10:16:44 -639.269159 16.339375 BFGS: 141 10:16:45 -640.390854 16.480421 BFGS: 142 10:16:46 -641.519262 16.621715 BFGS: 143 10:16:46 -642.654076 16.763151 BFGS: 144 10:16:47 -643.795009 16.904557 BFGS: 145 10:16:47 -644.941723 17.045772 BFGS: 146 10:16:48 -646.094356 17.197308 BFGS: 147 10:16:49 -647.260261 17.341075 BFGS: 148 10:16:49 -648.433102 17.481158 BFGS: 149 10:16:50 -649.604023 17.620333 BFGS: 150 10:16:51 -650.776794 17.758317 BFGS: 151 10:16:51 -651.952238 17.894787 BFGS: 152 10:16:52 -653.130667 18.037578 BFGS: 153 10:16:52 -654.316045 18.182063 BFGS: 154 10:16:53 -655.510240 18.312750 BFGS: 155 10:16:54 -656.697996 18.448640 BFGS: 156 10:16:54 -657.886268 18.575185 BFGS: 157 10:16:55 -659.072250 18.699177 BFGS: 158 10:16:56 -660.257076 18.819992 BFGS: 159 10:16:56 -661.440238 18.953068 BFGS: 160 10:16:57 -662.624759 19.066619 BFGS: 161 10:16:58 -663.804027 19.177031 BFGS: 162 10:16:58 -664.979673 19.286824 BFGS: 163 10:16:59 -666.159787 19.389761 BFGS: 164 10:16:59 -667.329379 19.489573 BFGS: 165 10:17:00 -668.492868 19.584633 BFGS: 166 10:17:01 -669.649427 19.675680 BFGS: 167 10:17:01 -670.799614 19.762603 BFGS: 168 10:17:02 -671.949882 19.844309 BFGS: 169 10:17:02 -673.087046 19.922589 BFGS: 170 10:17:03 -674.215838 19.995587 BFGS: 171 10:17:03 -675.334920 20.064550 BFGS: 172 10:17:04 -676.445550 20.128659 BFGS: 173 10:17:04 -677.546552 20.188666 BFGS: 174 10:17:05 -678.638498 20.244167 BFGS: 175 10:17:05 -679.720639 20.298663 BFGS: 176 10:17:06 -680.794987 20.345587 BFGS: 177 10:17:06 -681.858309 20.395631 BFGS: 178 10:17:07 -682.920953 20.443324 BFGS: 179 10:17:07 -683.979527 20.479357 BFGS: 180 10:17:08 -685.016000 20.513338 BFGS: 181 10:17:09 -686.042722 20.542706 BFGS: 182 10:17:09 -687.057693 20.573801 BFGS: 183 10:17:10 -688.072385 20.596531 BFGS: 184 10:17:10 -689.067839 20.623532 BFGS: 185 10:17:11 -690.071878 20.639574 BFGS: 186 10:17:11 -691.045359 20.664874 BFGS: 187 10:17:12 -692.041353 20.673796 BFGS: 188 10:17:12 -693.030894 20.687566 BFGS: 189 10:17:13 -693.988167 20.694309 BFGS: 190 10:17:13 -694.924153 20.711025 BFGS: 191 10:17:14 -695.800781 20.764328 BFGS: 192 10:17:14 -696.782912 20.762408 BFGS: 193 10:17:15 -697.979023 20.713773 BFGS: 194 10:17:16 -698.909588 20.741421 BFGS: 195 10:17:16 -699.856249 20.740234 BFGS: 196 10:17:17 -700.764681 20.754548 BFGS: 197 10:17:17 -701.633166 20.797376 BFGS: 198 10:17:18 -702.601027 20.771732 BFGS: 199 10:17:18 -703.534961 20.753752 BFGS: 200 10:17:19 -704.446604 20.737541 BFGS: 201 10:17:19 -705.348051 20.721548 BFGS: 202 10:17:20 -706.241441 20.705093 BFGS: 203 10:17:20 -707.128782 20.695804 BFGS: 204 10:17:21 -708.015475 20.678117 BFGS: 205 10:17:21 -708.891796 20.668990 BFGS: 206 10:17:22 -709.766165 20.671082 BFGS: 207 10:17:23 -710.647429 20.650988 BFGS: 208 10:17:23 -711.513182 20.631308 BFGS: 209 10:17:24 -712.376482 20.608068 BFGS: 210 10:17:24 -713.233308 20.592981 BFGS: 211 10:17:25 -714.079960 20.572969 BFGS: 212 10:17:25 -714.919071 20.552493 BFGS: 213 10:17:26 -715.752338 20.531829 BFGS: 214 10:17:26 -716.580177 20.510817 BFGS: 215 10:17:27 -717.403067 20.489380 BFGS: 216 10:17:27 -718.221290 20.467458 BFGS: 217 10:17:28 -719.035063 20.445006 BFGS: 218 10:17:29 -719.844552 20.421982 BFGS: 219 10:17:29 -720.649895 20.398347 BFGS: 220 10:17:30 -721.451256 20.373948 BFGS: 221 10:17:30 -722.245490 20.349151 BFGS: 222 10:17:31 -723.040026 20.324823 BFGS: 223 10:17:31 -723.824739 20.299213 BFGS: 224 10:17:32 -724.611746 20.272512 BFGS: 225 10:17:33 -725.393892 20.248098 BFGS: 226 10:17:33 -726.170985 20.230337 BFGS: 227 10:17:34 -726.950126 20.201976 BFGS: 228 10:17:34 -727.720037 20.172846 BFGS: 229 10:17:35 -728.486831 20.143326 BFGS: 230 10:17:35 -729.249336 20.112748 BFGS: 231 10:17:36 -730.008420 20.081068 BFGS: 232 10:17:37 -730.764106 20.048064 BFGS: 233 10:17:37 -731.516641 20.013595 BFGS: 234 10:17:38 -732.266129 19.977495 BFGS: 235 10:17:38 -733.012695 19.939603 BFGS: 236 10:17:39 -733.756597 19.909043 BFGS: 237 10:17:39 -734.495871 19.867268 BFGS: 238 10:17:40 -735.232477 19.823858 BFGS: 239 10:17:41 -735.965427 19.778279 BFGS: 240 10:17:41 -736.696837 19.740856 BFGS: 241 10:17:42 -737.421109 19.690695 BFGS: 242 10:17:42 -738.148980 19.645984 BFGS: 243 10:17:43 -738.868362 19.588917 BFGS: 244 10:17:43 -739.591785 19.528302 BFGS: 245 10:17:44 -740.310908 19.462569 BFGS: 246 10:17:44 -741.029529 19.392689 BFGS: 247 10:17:45 -741.746156 19.330852 BFGS: 248 10:17:46 -742.453307 19.252614 BFGS: 249 10:17:46 -743.165934 19.169013 BFGS: 250 10:17:47 -743.874249 19.078042 BFGS: 251 10:17:47 -744.583072 18.980735 BFGS: 252 10:17:48 -745.284047 18.877253 BFGS: 253 10:17:48 -745.989254 18.766994 BFGS: 254 10:17:49 -746.690087 18.662247 BFGS: 255 10:17:50 -747.384287 18.536143 BFGS: 256 10:17:50 -748.083732 18.405838 BFGS: 257 10:17:51 -748.776254 18.260102 BFGS: 258 10:17:51 -749.471027 18.104229 BFGS: 259 10:17:52 -750.160430 17.936786 BFGS: 260 10:17:52 -750.848785 17.758297 BFGS: 261 10:17:53 -751.532424 17.567476 BFGS: 262 10:17:54 -752.213240 17.364162 BFGS: 263 10:17:54 -752.889074 17.147437 BFGS: 264 10:17:55 -753.560627 16.916880 BFGS: 265 10:17:55 -754.226456 16.678358 BFGS: 266 10:17:56 -754.885385 16.419572 BFGS: 267 10:17:57 -755.539959 16.143559 BFGS: 268 10:17:57 -756.185491 15.861237 BFGS: 269 10:17:58 -756.819412 15.556436 BFGS: 270 10:17:58 -757.448625 15.237026 BFGS: 271 10:17:59 -758.065250 14.894588 BFGS: 272 10:18:00 -758.672403 14.532757 BFGS: 273 10:18:00 -759.265813 14.152410 BFGS: 274 10:18:01 -759.846725 13.753071 BFGS: 275 10:18:01 -760.411642 13.334877 BFGS: 276 10:18:02 -760.961573 12.896683 BFGS: 277 10:18:03 -761.488191 12.446662 BFGS: 278 10:18:03 -762.005951 11.979172 BFGS: 279 10:18:04 -762.493443 11.489023 BFGS: 280 10:18:04 -762.973573 10.974514 BFGS: 281 10:18:05 -763.419112 10.448766 BFGS: 282 10:18:06 -763.857230 9.908165 BFGS: 283 10:18:06 -764.254032 9.353905 BFGS: 284 10:18:07 -764.652157 8.789430 BFGS: 285 10:18:07 -764.997006 8.351696 BFGS: 286 10:18:08 -765.356771 8.532245 BFGS: 287 10:18:09 -765.655966 8.789515 BFGS: 288 10:18:09 -765.969962 8.982485 BFGS: 289 10:18:10 -766.231348 9.242022 BFGS: 290 10:18:10 -766.504136 9.447461 BFGS: 291 10:18:11 -766.735493 9.698557 BFGS: 292 10:18:12 -766.976397 9.911408 BFGS: 293 10:18:12 -767.190123 10.149397 BFGS: 294 10:18:13 -767.408991 10.359747 BFGS: 295 10:18:14 -767.619896 10.577017 BFGS: 296 10:18:14 -767.838200 10.779538 BFGS: 297 10:18:15 -768.056813 10.982253 BFGS: 298 10:18:15 -768.288422 11.179412 BFGS: 299 10:18:16 -768.525556 11.375713 BFGS: 300 10:18:17 -768.778002 11.574866 BFGS: 301 10:18:18 -769.039753 11.780598 BFGS: 302 10:18:19 -769.318492 11.994596 BFGS: 303 10:18:19 -769.603903 12.215297 BFGS: 304 10:18:20 -769.908970 12.451459 BFGS: 305 10:18:21 -770.217086 12.692748 BFGS: 306 10:18:22 -770.542782 12.952412 BFGS: 307 10:18:22 -770.869378 13.218268 BFGS: 308 10:18:23 -771.257066 13.524834 BFGS: 309 10:18:24 -771.664696 13.883834 BFGS: 310 10:18:25 -772.070100 14.262861 BFGS: 311 10:18:25 -772.500076 14.615200 BFGS: 312 10:18:26 -772.965718 14.971513 BFGS: 313 10:18:27 -773.473143 15.304703 BFGS: 314 10:18:27 -774.028569 15.627994 BFGS: 315 10:18:28 -774.635076 15.928206 BFGS: 316 10:18:29 -775.294989 16.202601 BFGS: 317 10:18:30 -776.007315 16.446525 BFGS: 318 10:18:30 -776.770981 16.654414 BFGS: 319 10:18:31 -777.582833 16.820498 BFGS: 320 10:18:32 -778.438668 16.939181 BFGS: 321 10:18:33 -779.332990 17.005011 BFGS: 322 10:18:33 -780.259459 17.013180 BFGS: 323 10:18:34 -781.212346 16.961438 BFGS: 324 10:18:35 -782.178252 16.841398 BFGS: 325 10:18:36 -783.112100 16.645776 BFGS: 326 10:18:36 -783.965667 16.237823 BFGS: 327 10:18:37 -785.005466 15.893465 BFGS: 328 10:18:38 -785.989276 15.520355 BFGS: 329 10:18:39 -786.971824 15.023642 BFGS: 330 10:18:39 -787.941346 14.478080 BFGS: 331 10:18:40 -788.835758 13.867280 BFGS: 332 10:18:41 -789.644687 13.252993 BFGS: 333 10:18:42 -790.377954 12.614524 BFGS: 334 10:18:42 -791.042071 11.970743 BFGS: 335 10:18:43 -791.640052 11.326612 BFGS: 336 10:18:44 -792.182681 10.670511 BFGS: 337 10:18:44 -792.669232 10.016269 BFGS: 338 10:18:45 -793.105415 9.371427 BFGS: 339 10:18:46 -793.495933 8.723847 BFGS: 340 10:18:46 -793.841471 8.083201 BFGS: 341 10:18:47 -794.149578 7.435124 BFGS: 342 10:18:48 -794.418305 6.816610 BFGS: 343 10:18:48 -794.659350 6.171976 BFGS: 344 10:18:49 -794.870425 5.551763 BFGS: 345 10:18:50 -795.063521 4.923167 BFGS: 346 10:18:51 -795.244044 4.288054 BFGS: 347 10:18:51 -795.432723 3.665115 BFGS: 348 10:18:52 -795.651356 3.235477 BFGS: 349 10:18:53 -795.974513 2.777725 BFGS: 350 10:18:53 -796.257138 2.318124 BFGS: 351 10:18:54 -796.538537 2.537824 BFGS: 352 10:18:55 -796.813564 2.480535 BFGS: 353 10:18:55 -797.098504 2.717138 BFGS: 354 10:18:56 -797.377591 2.688501 BFGS: 355 10:18:57 -797.658131 2.831442 BFGS: 356 10:18:57 -797.928555 2.795611 BFGS: 357 10:18:58 -798.191051 2.841120 BFGS: 358 10:18:59 -798.430534 2.756981 BFGS: 359 10:18:59 -798.633690 2.699290 BFGS: 360 10:19:00 -798.807872 2.568429 BFGS: 361 10:19:01 -798.952829 2.428762 BFGS: 362 10:19:01 -799.073021 2.206032 BFGS: 363 10:19:02 -799.167695 1.969574 BFGS: 364 10:19:03 -799.241053 1.619926 BFGS: 365 10:19:03 -799.296324 1.358459 BFGS: 366 10:19:04 -799.336548 1.082542 BFGS: 367 10:19:05 -799.393168 0.486901 BFGS: 368 10:19:06 -799.452296 0.672764 BFGS: 369 10:19:06 -799.489129 0.747616 BFGS: 370 10:19:07 -799.516123 0.777742 BFGS: 371 10:19:08 -799.546451 0.587311 BFGS: 372 10:19:08 -799.589605 0.435306 BFGS: 373 10:19:09 -799.650464 1.235557 BFGS: 374 10:19:10 -799.710418 2.997238 BFGS: 375 10:19:10 -799.742359 5.226528 BFGS: 376 10:19:11 -799.792937 5.259151 BFGS: 377 10:19:12 -799.889839 5.688048 BFGS: 378 10:19:12 -800.020645 6.293803 BFGS: 379 10:19:13 -800.197390 6.742300 BFGS: 380 10:19:14 -800.418156 7.002853 BFGS: 381 10:19:14 -800.716592 6.933201 BFGS: 382 10:19:15 -800.834011 8.051895 BFGS: 383 10:19:16 -801.239316 8.001024 BFGS: 384 10:19:16 -801.699948 6.939961 BFGS: 385 10:19:17 -802.015041 6.423040 BFGS: 386 10:19:18 -802.377873 5.672697 BFGS: 387 10:19:18 -802.718740 4.993135 BFGS: 388 10:19:19 -803.069915 4.187555 BFGS: 389 10:19:20 -803.388270 3.453171 BFGS: 390 10:19:20 -803.703594 2.711046 BFGS: 391 10:19:21 -803.970886 2.345708 BFGS: 392 10:19:22 -804.244193 1.897221 BFGS: 393 10:19:22 -804.447708 1.615724 BFGS: 394 10:19:23 -804.662852 1.251776 BFGS: 395 10:19:24 -804.821970 1.164544 BFGS: 396 10:19:24 -804.980207 1.600270 BFGS: 397 10:19:25 -805.113865 1.948804 BFGS: 398 10:19:26 -805.262998 2.290530 BFGS: 399 10:19:26 -805.425854 2.343453 BFGS: 400 10:19:27 -805.601230 2.711605 BFGS: 401 10:19:28 -805.779952 2.884694 BFGS: 402 10:19:28 -805.997828 3.031216 BFGS: 403 10:19:29 -806.234848 3.198140 BFGS: 404 10:19:29 -806.508681 3.355205 BFGS: 405 10:19:30 -806.815363 3.495664 BFGS: 406 10:19:31 -807.177413 3.555443 BFGS: 407 10:19:31 -807.581796 3.519695 BFGS: 408 10:19:32 -808.065300 3.190557 BFGS: 409 10:19:33 -808.441246 3.561566 BFGS: 410 10:19:33 -808.715076 2.899504 BFGS: 411 10:19:34 -808.855502 2.945221 BFGS: 412 10:19:34 -808.984931 1.809661 BFGS: 413 10:19:35 -809.061809 0.637067 BFGS: 414 10:19:36 -809.072841 0.171325 BFGS: 415 10:19:36 -809.074388 0.070778 BFGS: 416 10:19:37 -809.074659 0.035317 BFGS: 417 10:19:37 -809.074816 0.028141 BFGS: 418 10:19:38 -809.074832 0.018927 BFGS: 419 10:19:39 -809.074838 0.005012 BFGS: 420 10:19:39 -809.074839 0.001207 BFGS: 421 10:19:40 -809.074839 0.000214 BFGS: 422 10:19:41 -809.074839 0.000049 BFGS: 423 10:19:41 -809.074839 0.000002 BFGS: 424 10:19:42 -809.074839 0.000000 BFGS: 425 10:19:42 -809.074839 0.000000 BFGS: 426 10:19:43 -809.074839 0.000000 Minimization converged after 426 steps. Maximum force component: 2.5828493762774293e-09 eV/Angstrom Maximum stress component: 1.5229293684390875e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 8.93259232e-34 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.37520706e-51] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.78565304e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.42911432e-02 9.05708857e-01 2.50000000e-01] [9.42911432e-02 1.88582286e-01 2.50000000e-01] [8.11417714e-01 9.05708857e-01 2.50000000e-01] [9.05708857e-01 9.42911432e-02 7.50000000e-01] [9.05708857e-01 8.11417714e-01 7.50000000e-01] [1.88582286e-01 9.42911432e-02 7.50000000e-01] [5.46310378e-02 1.09262076e-01 6.12000844e-01] [8.90737924e-01 9.45368962e-01 6.12000844e-01] [5.46310378e-02 9.45368962e-01 6.12000844e-01] [8.90737924e-01 9.45368962e-01 8.87999156e-01] [5.46310378e-02 1.09262076e-01 8.87999156e-01] [5.46310378e-02 9.45368962e-01 8.87999156e-01] [9.45368962e-01 8.90737924e-01 3.87999156e-01] [1.09262076e-01 5.46310378e-02 3.87999156e-01] [9.45368962e-01 5.46310378e-02 3.87999156e-01] [1.09262076e-01 5.46310378e-02 1.12000844e-01] [9.45368962e-01 8.90737924e-01 1.12000844e-01] [9.45368962e-01 5.46310378e-02 1.12000844e-01] [1.00000000e+00 2.82718907e-01 5.00000000e-01] [7.17281093e-01 7.17281093e-01 5.00000000e-01] [2.82718907e-01 5.07799652e-12 5.00000000e-01] [7.17281093e-01 5.07801309e-12 2.57149857e-12] [2.82718907e-01 2.82718907e-01 2.57172061e-12] [1.00000000e+00 7.17281093e-01 2.57149857e-12] [5.07202712e-12 7.17281093e-01 5.00000000e-01] [2.82718907e-01 2.82718907e-01 5.00000000e-01] [7.17281093e-01 1.00000000e+00 5.00000000e-01] [2.82718907e-01 1.00000000e+00 1.00000000e+00] [7.17281093e-01 7.17281093e-01 1.00000000e+00] [5.07676525e-12 2.82718907e-01 1.00000000e+00]] cellpar = Cell([[7.96677072360828, -8.086872177716106e-18, 3.881398475714e-35], [-3.98338536180414, 6.899425832770907, 2.146332428289512e-35], [1.1108123924641665e-34, 2.0275932884151486e-34, 4.501106040382695]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.23681317e-09 1.29142469e-09 -7.57492605e-29] [ 3.99320054e-25 -2.58284938e-09 -9.46865756e-29] [ 2.23681317e-09 1.29142469e-09 -1.89373151e-29] [ 2.23681317e-09 -1.29142469e-09 3.78746302e-29] [ 1.25523388e-26 2.58284938e-09 3.78746302e-29] [-2.23681317e-09 -1.29142469e-09 3.78746302e-29] [-6.16557644e-10 -1.95469636e-09 3.71373040e-10] [ 2.00109553e-09 4.43393598e-10 3.71373040e-10] [-1.38453788e-09 1.51130276e-09 3.71373040e-10] [ 1.38453788e-09 1.51130276e-09 -3.71373040e-10] [ 6.16557644e-10 -1.95469636e-09 -3.71373040e-10] [-2.00109553e-09 4.43393598e-10 -3.71373040e-10] [ 6.16557644e-10 1.95469636e-09 -3.71373040e-10] [-2.00109553e-09 -4.43393598e-10 -3.71373040e-10] [ 1.38453788e-09 -1.51130276e-09 -3.71373040e-10] [-1.38453788e-09 -1.51130276e-09 3.71373040e-10] [-6.16557644e-10 1.95469636e-09 3.71373040e-10] [ 2.00109553e-09 -4.43393598e-10 3.71373040e-10] [ 8.82128019e-10 8.37569825e-11 -7.88534708e-10] [-5.13599684e-10 7.22066783e-10 -7.88534708e-10] [-3.68528335e-10 -8.05823765e-10 -7.88534708e-10] [ 3.68528335e-10 -8.05823765e-10 7.88534708e-10] [-8.82128019e-10 8.37569825e-11 7.88534708e-10] [ 5.13599684e-10 7.22066783e-10 7.88534708e-10] [-8.82128019e-10 -8.37569825e-11 7.88534708e-10] [ 5.13599684e-10 -7.22066783e-10 7.88534708e-10] [ 3.68528335e-10 8.05823765e-10 7.88534708e-10] [-3.68528335e-10 8.05823765e-10 -7.88534708e-10] [ 8.82128019e-10 -8.37569825e-11 -7.88534708e-10] [-5.13599684e-10 -7.22066783e-10 -7.88534708e-10]] stress = [ 1.06974849e-10 1.06974849e-10 1.52292937e-10 -1.62572922e-30 -1.22833195e-45 1.79488105e-26] energy per atom = -22.474301070870254 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_163_ghi_i, while relaxed is A2B_hP36_194_ghk_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.