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 17:33:18 -197.217697 29.810137 BFGS: 1 17:33:19 -216.987223 16.689185 BFGS: 2 17:33:19 -230.162706 14.646143 BFGS: 3 17:33:19 -241.245500 14.516608 BFGS: 4 17:33:20 -251.174854 11.578761 BFGS: 5 17:33:20 -258.939750 9.838701 BFGS: 6 17:33:20 -265.733983 8.488282 BFGS: 7 17:33:21 -271.721322 7.709926 BFGS: 8 17:33:23 -277.317106 7.566246 BFGS: 9 17:33:24 -282.753261 7.662720 BFGS: 10 17:33:24 -286.973285 8.222304 BFGS: 11 17:33:25 -291.616740 8.891380 BFGS: 12 17:33:25 -295.967535 9.362828 BFGS: 13 17:33:26 -299.239769 9.233200 BFGS: 14 17:33:27 -301.563722 8.770742 BFGS: 15 17:33:28 -303.340645 8.238259 BFGS: 16 17:33:28 -304.907770 7.745258 BFGS: 17 17:33:29 -306.412266 7.302539 BFGS: 18 17:33:29 -307.914216 6.904031 BFGS: 19 17:33:30 -309.441249 6.523609 BFGS: 20 17:33:30 -311.011665 6.161613 BFGS: 21 17:33:31 -312.638755 6.062619 BFGS: 22 17:33:31 -314.328989 5.990503 BFGS: 23 17:33:31 -316.073074 5.922338 BFGS: 24 17:33:31 -317.777941 5.853926 BFGS: 25 17:33:31 -319.489388 6.158505 BFGS: 26 17:33:31 -321.206354 6.596499 BFGS: 27 17:33:31 -322.934308 7.060075 BFGS: 28 17:33:31 -324.683136 7.542194 BFGS: 29 17:33:31 -326.449542 8.061735 BFGS: 30 17:33:32 -328.242417 8.610807 BFGS: 31 17:33:33 -330.068926 9.182371 BFGS: 32 17:33:33 -331.939668 9.775392 BFGS: 33 17:33:33 -333.868748 10.382304 BFGS: 34 17:33:34 -335.874949 10.997008 BFGS: 35 17:33:35 -337.982018 11.603557 BFGS: 36 17:33:36 -340.220135 12.197517 BFGS: 37 17:33:36 -342.620394 12.766206 BFGS: 38 17:33:37 -345.223497 13.283015 BFGS: 39 17:33:38 -348.068754 13.742332 BFGS: 40 17:33:39 -351.203147 14.125266 BFGS: 41 17:33:40 -354.676089 14.412289 BFGS: 42 17:33:40 -358.538870 14.586113 BFGS: 43 17:33:41 -362.844340 14.634240 BFGS: 44 17:33:42 -367.650625 14.562713 BFGS: 45 17:33:42 -373.021406 14.361596 BFGS: 46 17:33:43 -379.028743 14.066655 BFGS: 47 17:33:43 -385.770623 13.718224 BFGS: 48 17:33:44 -393.361984 13.364579 BFGS: 49 17:33:44 -401.937969 13.025350 BFGS: 50 17:33:44 -411.595869 12.649408 BFGS: 51 17:33:45 -422.087255 12.695185 BFGS: 52 17:33:45 -431.720500 13.071241 BFGS: 53 17:33:46 -439.022559 13.176432 BFGS: 54 17:33:47 -445.148873 13.057464 BFGS: 55 17:33:47 -447.064288 12.790229 BFGS: 56 17:33:48 -448.261930 12.517653 BFGS: 57 17:33:48 -449.367231 12.260971 BFGS: 58 17:33:49 -450.454474 12.033877 BFGS: 59 17:33:49 -451.542050 11.836114 BFGS: 60 17:33:50 -452.639235 11.656309 BFGS: 61 17:33:50 -453.747167 11.493472 BFGS: 62 17:33:51 -454.872165 11.342738 BFGS: 63 17:33:51 -456.005955 11.203627 BFGS: 64 17:33:52 -457.130999 11.075256 BFGS: 65 17:33:53 -458.255228 10.951389 BFGS: 66 17:33:53 -459.382385 10.836100 BFGS: 67 17:33:54 -460.527277 10.730689 BFGS: 68 17:33:55 -461.716464 10.641130 BFGS: 69 17:33:55 -462.992345 10.584596 BFGS: 70 17:33:55 -464.413734 10.562522 BFGS: 71 17:33:55 -466.045205 10.604315 BFGS: 72 17:33:56 -467.932912 10.713287 BFGS: 73 17:33:56 -470.119670 10.903093 BFGS: 74 17:33:56 -472.648700 11.167522 BFGS: 75 17:33:56 -475.581727 11.515962 BFGS: 76 17:33:56 -478.996712 11.923725 BFGS: 77 17:33:56 -483.011138 12.395413 BFGS: 78 17:33:56 -487.787056 12.932220 BFGS: 79 17:33:56 -493.549362 13.512736 BFGS: 80 17:33:56 -500.573358 14.116481 BFGS: 81 17:33:56 -508.220317 14.596738 BFGS: 82 17:33:57 -515.639986 14.722979 BFGS: 83 17:33:57 -519.978416 14.429049 BFGS: 84 17:33:57 -522.274966 14.185153 BFGS: 85 17:33:57 -524.146662 14.007923 BFGS: 86 17:33:57 -525.882175 13.867586 BFGS: 87 17:33:57 -527.561234 13.752674 BFGS: 88 17:33:57 -529.216452 13.647862 BFGS: 89 17:33:57 -530.867730 13.549764 BFGS: 90 17:33:57 -532.526495 13.451505 BFGS: 91 17:33:57 -534.193130 13.348567 BFGS: 92 17:33:57 -535.890454 13.233213 BFGS: 93 17:33:58 -537.657433 13.095818 BFGS: 94 17:33:58 -539.572354 12.911608 BFGS: 95 17:33:58 -541.811050 12.645908 BFGS: 96 17:33:58 -544.564407 12.309029 BFGS: 97 17:33:59 -547.514916 12.371884 BFGS: 98 17:33:59 -551.010051 13.077724 BFGS: 99 17:34:00 -554.636779 13.733629 BFGS: 100 17:34:01 -559.133201 14.601425 BFGS: 101 17:34:01 -563.737844 15.340745 BFGS: 102 17:34:02 -569.620157 16.178981 BFGS: 103 17:34:02 -576.085555 16.613562 BFGS: 104 17:34:03 -585.087823 15.547934 BFGS: 105 17:34:03 -591.973896 11.502258 BFGS: 106 17:34:04 -593.953785 11.361345 BFGS: 107 17:34:04 -595.478175 11.390833 BFGS: 108 17:34:05 -596.903670 11.530351 BFGS: 109 17:34:05 -598.295813 11.674449 BFGS: 110 17:34:06 -599.675073 11.814535 BFGS: 111 17:34:06 -601.054004 11.956325 BFGS: 112 17:34:07 -602.437672 12.095601 BFGS: 113 17:34:07 -603.829775 12.235851 BFGS: 114 17:34:08 -605.235133 12.380138 BFGS: 115 17:34:08 -606.646827 12.522417 BFGS: 116 17:34:08 -608.078372 12.678996 BFGS: 117 17:34:09 -609.524279 12.827993 BFGS: 118 17:34:09 -610.988553 12.979512 BFGS: 119 17:34:10 -612.449726 13.137299 BFGS: 120 17:34:11 -613.896531 13.294349 BFGS: 121 17:34:11 -615.332462 13.458960 BFGS: 122 17:34:12 -616.754823 13.616214 BFGS: 123 17:34:12 -618.168335 13.773942 BFGS: 124 17:34:13 -619.571582 13.932844 BFGS: 125 17:34:14 -620.964643 14.092971 BFGS: 126 17:34:14 -622.348115 14.255956 BFGS: 127 17:34:15 -623.721905 14.420678 BFGS: 128 17:34:16 -625.088469 14.584270 BFGS: 129 17:34:16 -626.448627 14.749240 BFGS: 130 17:34:17 -627.803493 14.915449 BFGS: 131 17:34:17 -629.153269 15.082255 BFGS: 132 17:34:18 -630.432909 15.184232 BFGS: 133 17:34:19 -631.575415 15.354157 BFGS: 134 17:34:19 -632.679006 15.496017 BFGS: 135 17:34:20 -633.763507 15.639755 BFGS: 136 17:34:21 -634.852498 15.778873 BFGS: 137 17:34:21 -635.945927 15.918839 BFGS: 138 17:34:22 -637.046685 16.058471 BFGS: 139 17:34:22 -638.154319 16.198755 BFGS: 140 17:34:23 -639.269142 16.339372 BFGS: 141 17:34:24 -640.390836 16.480419 BFGS: 142 17:34:24 -641.519244 16.621712 BFGS: 143 17:34:25 -642.654058 16.763148 BFGS: 144 17:34:26 -643.794991 16.904554 BFGS: 145 17:34:27 -644.941705 17.045769 BFGS: 146 17:34:27 -646.094337 17.197305 BFGS: 147 17:34:28 -647.260242 17.341072 BFGS: 148 17:34:29 -648.433083 17.481155 BFGS: 149 17:34:29 -649.604003 17.620330 BFGS: 150 17:34:30 -650.776774 17.758314 BFGS: 151 17:34:31 -651.952218 17.894784 BFGS: 152 17:34:31 -653.130647 18.037574 BFGS: 153 17:34:32 -654.316024 18.182060 BFGS: 154 17:34:33 -655.510219 18.312747 BFGS: 155 17:34:33 -656.697975 18.448636 BFGS: 156 17:34:34 -657.886246 18.575182 BFGS: 157 17:34:34 -659.072228 18.699174 BFGS: 158 17:34:35 -660.257055 18.819988 BFGS: 159 17:34:35 -661.440217 18.953064 BFGS: 160 17:34:36 -662.624737 19.066615 BFGS: 161 17:34:36 -663.804006 19.177027 BFGS: 162 17:34:37 -664.979651 19.286820 BFGS: 163 17:34:37 -666.159765 19.389758 BFGS: 164 17:34:38 -667.329358 19.489569 BFGS: 165 17:34:38 -668.492847 19.584630 BFGS: 166 17:34:39 -669.649407 19.675677 BFGS: 167 17:34:40 -670.799594 19.762599 BFGS: 168 17:34:40 -671.949862 19.844305 BFGS: 169 17:34:41 -673.087026 19.922585 BFGS: 170 17:34:41 -674.215819 19.995584 BFGS: 171 17:34:41 -675.334901 20.064547 BFGS: 172 17:34:42 -676.445531 20.128655 BFGS: 173 17:34:42 -677.546534 20.188662 BFGS: 174 17:34:43 -678.638480 20.244164 BFGS: 175 17:34:43 -679.720621 20.298660 BFGS: 176 17:34:44 -680.794970 20.345584 BFGS: 177 17:34:45 -681.858293 20.395628 BFGS: 178 17:34:45 -682.920937 20.443321 BFGS: 179 17:34:46 -683.979511 20.479354 BFGS: 180 17:34:46 -685.015986 20.513335 BFGS: 181 17:34:47 -686.042708 20.542703 BFGS: 182 17:34:47 -687.057679 20.573798 BFGS: 183 17:34:47 -688.072371 20.596528 BFGS: 184 17:34:48 -689.067825 20.623529 BFGS: 185 17:34:48 -690.071866 20.639571 BFGS: 186 17:34:49 -691.045346 20.664872 BFGS: 187 17:34:49 -692.041343 20.673792 BFGS: 188 17:34:50 -693.031025 20.687538 BFGS: 189 17:34:50 -693.988129 20.694343 BFGS: 190 17:34:51 -694.923700 20.710959 BFGS: 191 17:34:51 -695.793311 20.768523 BFGS: 192 17:34:51 -696.779883 20.766354 BFGS: 193 17:34:52 -697.906801 20.732131 BFGS: 194 17:34:52 -698.832322 20.761934 BFGS: 195 17:34:53 -699.788389 20.758162 BFGS: 196 17:34:53 -700.798971 20.730162 BFGS: 197 17:34:54 -701.708251 20.735556 BFGS: 198 17:34:54 -702.612675 20.736610 BFGS: 199 17:34:54 -703.514174 20.732035 BFGS: 200 17:34:55 -704.403057 20.726906 BFGS: 201 17:34:55 -705.286340 20.720184 BFGS: 202 17:34:56 -706.163902 20.712161 BFGS: 203 17:34:56 -707.036403 20.710860 BFGS: 204 17:34:56 -707.914773 20.698029 BFGS: 205 17:34:57 -708.779524 20.696065 BFGS: 206 17:34:57 -709.644472 20.703918 BFGS: 207 17:34:58 -710.521339 20.685350 BFGS: 208 17:34:58 -711.381011 20.671422 BFGS: 209 17:34:59 -712.233989 20.654601 BFGS: 210 17:34:59 -713.081401 20.641199 BFGS: 211 17:34:59 -713.924043 20.628464 BFGS: 212 17:35:00 -714.764085 20.609257 BFGS: 213 17:35:01 -715.599951 20.589138 BFGS: 214 17:35:01 -716.431637 20.568131 BFGS: 215 17:35:02 -717.259281 20.546253 BFGS: 216 17:35:03 -718.082994 20.523507 BFGS: 217 17:35:03 -718.902867 20.499882 BFGS: 218 17:35:04 -719.718984 20.475362 BFGS: 219 17:35:04 -720.531431 20.449810 BFGS: 220 17:35:05 -721.338654 20.421229 BFGS: 221 17:35:06 -722.142397 20.393479 BFGS: 222 17:35:06 -722.942242 20.369385 BFGS: 223 17:35:07 -723.741541 20.338636 BFGS: 224 17:35:07 -724.540077 20.305640 BFGS: 225 17:35:07 -725.336909 20.273955 BFGS: 226 17:35:08 -726.131749 20.245442 BFGS: 227 17:35:09 -726.926451 20.205797 BFGS: 228 17:35:10 -727.718352 20.163720 BFGS: 229 17:35:10 -728.507968 20.119390 BFGS: 230 17:35:11 -729.295341 20.072746 BFGS: 231 17:35:12 -730.080495 20.023717 BFGS: 232 17:35:12 -730.863448 19.972218 BFGS: 233 17:35:12 -731.644210 19.918151 BFGS: 234 17:35:13 -732.422785 19.861405 BFGS: 235 17:35:13 -733.199174 19.801863 BFGS: 236 17:35:14 -733.973591 19.748700 BFGS: 237 17:35:14 -734.744424 19.682921 BFGS: 238 17:35:15 -735.514058 19.614842 BFGS: 239 17:35:15 -736.280850 19.542864 BFGS: 240 17:35:16 -737.046022 19.478182 BFGS: 241 17:35:16 -737.807591 19.399437 BFGS: 242 17:35:17 -738.568391 19.325656 BFGS: 243 17:35:17 -739.325187 19.239100 BFGS: 244 17:35:17 -740.081012 19.148239 BFGS: 245 17:35:18 -740.834592 19.052679 BFGS: 246 17:35:18 -741.585845 18.952343 BFGS: 247 17:35:19 -742.335048 18.860776 BFGS: 248 17:35:19 -743.079397 18.750842 BFGS: 249 17:35:20 -743.822709 18.634781 BFGS: 250 17:35:20 -744.562769 18.513986 BFGS: 251 17:35:20 -745.299442 18.386719 BFGS: 252 17:35:21 -746.033247 18.253308 BFGS: 253 17:35:21 -746.763887 18.113160 BFGS: 254 17:35:22 -747.489065 17.981999 BFGS: 255 17:35:22 -748.209669 17.834440 BFGS: 256 17:35:23 -748.927224 17.674278 BFGS: 257 17:35:23 -749.641554 17.506308 BFGS: 258 17:35:24 -750.351358 17.330216 BFGS: 259 17:35:24 -751.056352 17.145834 BFGS: 260 17:35:25 -751.756055 16.952857 BFGS: 261 17:35:25 -752.450043 16.751000 BFGS: 262 17:35:26 -753.137854 16.539973 BFGS: 263 17:35:26 -753.819007 16.319488 BFGS: 264 17:35:26 -754.493196 16.095931 BFGS: 265 17:35:27 -755.159318 15.855958 BFGS: 266 17:35:27 -755.818084 15.605704 BFGS: 267 17:35:27 -756.467684 15.347248 BFGS: 268 17:35:27 -757.108113 15.085500 BFGS: 269 17:35:27 -757.737805 14.809382 BFGS: 270 17:35:27 -758.357543 14.515540 BFGS: 271 17:35:27 -758.965476 14.210549 BFGS: 272 17:35:27 -759.560682 13.894621 BFGS: 273 17:35:27 -760.142477 13.566738 BFGS: 274 17:35:27 -760.710602 13.227446 BFGS: 275 17:35:28 -761.263777 12.876663 BFGS: 276 17:35:28 -761.801377 12.513837 BFGS: 277 17:35:28 -762.320512 12.145295 BFGS: 278 17:35:29 -762.824235 11.769237 BFGS: 279 17:35:29 -763.308233 11.375069 BFGS: 280 17:35:30 -763.773923 10.970168 BFGS: 281 17:35:30 -764.219085 10.555636 BFGS: 282 17:35:31 -764.643419 10.131947 BFGS: 283 17:35:32 -765.046279 9.710480 BFGS: 284 17:35:32 -765.425914 9.295075 BFGS: 285 17:35:33 -765.781887 8.851805 BFGS: 286 17:35:33 -766.116617 8.400793 BFGS: 287 17:35:33 -766.426930 8.547288 BFGS: 288 17:35:34 -766.712982 8.855657 BFGS: 289 17:35:34 -766.976262 9.181891 BFGS: 290 17:35:35 -767.215760 9.527942 BFGS: 291 17:35:36 -767.433093 9.887498 BFGS: 292 17:35:36 -767.629529 10.262593 BFGS: 293 17:35:37 -767.807998 10.645008 BFGS: 294 17:35:37 -767.967466 11.030694 BFGS: 295 17:35:38 -768.115529 11.412936 BFGS: 296 17:35:38 -768.252676 11.803359 BFGS: 297 17:35:39 -768.385366 12.180664 BFGS: 298 17:35:39 -768.516375 12.556547 BFGS: 299 17:35:40 -768.651140 12.909126 BFGS: 300 17:35:40 -768.791388 13.255939 BFGS: 301 17:35:41 -768.942009 13.587960 BFGS: 302 17:35:41 -769.103002 13.911714 BFGS: 303 17:35:42 -769.276661 14.223319 BFGS: 304 17:35:42 -769.461632 14.531610 BFGS: 305 17:35:43 -769.658655 14.834593 BFGS: 306 17:35:43 -769.865748 15.139166 BFGS: 307 17:35:43 -770.082867 15.444349 BFGS: 308 17:35:44 -770.307919 15.754727 BFGS: 309 17:35:44 -770.540099 16.070056 BFGS: 310 17:35:45 -770.790307 16.385437 BFGS: 311 17:35:45 -771.071989 16.701740 BFGS: 312 17:35:45 -771.384411 17.017105 BFGS: 313 17:35:46 -771.736698 17.324450 BFGS: 314 17:35:46 -772.128545 17.624730 BFGS: 315 17:35:46 -772.565672 17.911888 BFGS: 316 17:35:47 -773.044636 18.188085 BFGS: 317 17:35:47 -773.569666 18.447558 BFGS: 318 17:35:47 -774.134983 18.692538 BFGS: 319 17:35:48 -774.744731 18.916716 BFGS: 320 17:35:48 -775.392325 19.119845 BFGS: 321 17:35:49 -776.079045 19.298430 BFGS: 322 17:35:49 -776.795294 19.449848 BFGS: 323 17:35:49 -777.543501 19.572474 BFGS: 324 17:35:50 -778.312444 19.658003 BFGS: 325 17:35:50 -779.105677 19.712181 BFGS: 326 17:35:51 -779.905082 19.719318 BFGS: 327 17:35:51 -780.719790 19.690706 BFGS: 328 17:35:52 -781.544700 19.624082 BFGS: 329 17:35:52 -782.295096 19.435415 BFGS: 330 17:35:52 -783.125636 19.208099 BFGS: 331 17:35:53 -783.959557 18.924856 BFGS: 332 17:35:53 -784.780507 18.573102 BFGS: 333 17:35:53 -785.587315 18.136475 BFGS: 334 17:35:54 -786.375434 17.610188 BFGS: 335 17:35:54 -787.142725 16.986278 BFGS: 336 17:35:54 -787.885605 16.249034 BFGS: 337 17:35:55 -788.599310 15.387122 BFGS: 338 17:35:55 -789.280110 14.386912 BFGS: 339 17:35:55 -789.922972 13.231716 BFGS: 340 17:35:56 -790.500659 11.950109 BFGS: 341 17:35:56 -790.999046 10.589069 BFGS: 342 17:35:56 -791.426045 9.165077 BFGS: 343 17:35:57 -791.791169 7.713875 BFGS: 344 17:35:57 -792.115355 6.243927 BFGS: 345 17:35:58 -792.435359 4.822275 BFGS: 346 17:35:58 -792.827986 3.686620 BFGS: 347 17:35:59 -793.219943 3.534674 BFGS: 348 17:35:59 -793.561187 3.465091 BFGS: 349 17:35:59 -793.898113 3.460112 BFGS: 350 17:36:00 -794.237266 3.429739 BFGS: 351 17:36:00 -794.579645 3.373444 BFGS: 352 17:36:01 -794.925217 3.296425 BFGS: 353 17:36:01 -795.272306 3.202127 BFGS: 354 17:36:02 -795.621032 3.096232 BFGS: 355 17:36:02 -795.969599 2.978065 BFGS: 356 17:36:02 -796.317932 2.848347 BFGS: 357 17:36:03 -796.662956 2.702722 BFGS: 358 17:36:03 -796.989696 2.564196 BFGS: 359 17:36:04 -797.291414 2.415787 BFGS: 360 17:36:04 -797.569729 2.272718 BFGS: 361 17:36:04 -797.826302 2.120500 BFGS: 362 17:36:05 -798.059959 1.991135 BFGS: 363 17:36:05 -798.273211 1.833458 BFGS: 364 17:36:05 -798.464633 1.722170 BFGS: 365 17:36:06 -798.635137 1.591317 BFGS: 366 17:36:06 -798.782671 1.553964 BFGS: 367 17:36:06 -798.908448 1.442333 BFGS: 368 17:36:07 -799.008270 1.507631 BFGS: 369 17:36:07 -799.084501 1.633208 BFGS: 370 17:36:07 -799.123616 1.916414 BFGS: 371 17:36:08 -799.153833 2.185988 BFGS: 372 17:36:09 -799.192204 2.217484 BFGS: 373 17:36:09 -799.225106 2.007551 BFGS: 374 17:36:09 -799.247454 1.655339 BFGS: 375 17:36:10 -799.295201 1.316411 BFGS: 376 17:36:10 -799.354436 1.149983 BFGS: 377 17:36:10 -799.434086 1.601198 BFGS: 378 17:36:11 -799.490914 1.734825 BFGS: 379 17:36:11 -799.544716 1.234998 BFGS: 380 17:36:12 -799.595367 0.538122 BFGS: 381 17:36:12 -799.652383 0.533427 BFGS: 382 17:36:12 -799.746432 1.099391 BFGS: 383 17:36:13 -799.950092 1.502420 BFGS: 384 17:36:13 -800.358299 2.243366 BFGS: 385 17:36:14 -800.960952 2.707327 BFGS: 386 17:36:14 -801.701716 3.237655 BFGS: 387 17:36:14 -802.207453 5.762770 BFGS: 388 17:36:15 -802.732916 2.715354 BFGS: 389 17:36:15 -803.135523 1.785307 BFGS: 390 17:36:15 -803.402059 2.082241 BFGS: 391 17:36:16 -803.623692 3.181458 BFGS: 392 17:36:16 -803.813825 4.013450 BFGS: 393 17:36:17 -804.004997 4.410355 BFGS: 394 17:36:17 -804.188505 4.665547 BFGS: 395 17:36:17 -804.376111 4.690803 BFGS: 396 17:36:18 -804.563631 4.602422 BFGS: 397 17:36:18 -804.750575 4.416691 BFGS: 398 17:36:19 -804.935104 4.179740 BFGS: 399 17:36:19 -805.116594 3.916413 BFGS: 400 17:36:19 -805.295187 3.644440 BFGS: 401 17:36:20 -805.471362 3.374752 BFGS: 402 17:36:20 -805.646619 3.107728 BFGS: 403 17:36:21 -805.821152 2.858174 BFGS: 404 17:36:21 -805.995390 2.604163 BFGS: 405 17:36:21 -806.169904 2.352136 BFGS: 406 17:36:22 -806.344292 2.078468 BFGS: 407 17:36:22 -806.517266 1.822282 BFGS: 408 17:36:23 -806.689700 1.468584 BFGS: 409 17:36:23 -806.856972 1.506053 BFGS: 410 17:36:23 -807.022514 1.521507 BFGS: 411 17:36:24 -807.180229 1.551998 BFGS: 412 17:36:24 -807.333581 1.550512 BFGS: 413 17:36:24 -807.476103 1.655600 BFGS: 414 17:36:25 -807.614775 2.260243 BFGS: 415 17:36:25 -807.748018 3.592529 BFGS: 416 17:36:26 -807.868110 4.593101 BFGS: 417 17:36:26 -808.103603 5.288726 BFGS: 418 17:36:26 -808.291614 5.337323 BFGS: 419 17:36:26 -808.486826 4.992934 BFGS: 420 17:36:27 -808.681524 4.245929 BFGS: 421 17:36:27 -808.868529 2.946025 BFGS: 422 17:36:28 -809.003558 1.592465 BFGS: 423 17:36:28 -809.037353 1.041229 BFGS: 424 17:36:28 -809.066951 0.309611 BFGS: 425 17:36:29 -809.071137 0.201543 BFGS: 426 17:36:29 -809.073887 0.128128 BFGS: 427 17:36:29 -809.074673 0.058917 BFGS: 428 17:36:30 -809.074812 0.034013 BFGS: 429 17:36:30 -809.074837 0.013567 BFGS: 430 17:36:30 -809.074838 0.003378 BFGS: 431 17:36:31 -809.074839 0.000960 BFGS: 432 17:36:31 -809.074839 0.000209 BFGS: 433 17:36:31 -809.074839 0.000056 BFGS: 434 17:36:32 -809.074839 0.000021 BFGS: 435 17:36:32 -809.074839 0.000002 BFGS: 436 17:36:32 -809.074839 0.000000 BFGS: 437 17:36:33 -809.074839 0.000000 BFGS: 438 17:36:33 -809.074839 0.000000 BFGS: 439 17:36:33 -809.074839 0.000000 Minimization converged after 439 steps. Maximum force component: 1.0261081622293296e-08 eV/Angstrom Maximum stress component: 2.5365205159759537e-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 0.00000000e+00 1.48450441e-51] [1.00000000e+00 5.00000000e-01 1.06884318e-50] [5.00000000e-01 5.00000000e-01 7.12562118e-51] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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] [3.72590847e-13 2.82718907e-01 5.00000000e-01] [7.17281093e-01 7.17281093e-01 5.00000000e-01] [2.82718907e-01 1.00000000e+00 5.00000000e-01] [7.17281093e-01 1.00000000e+00 1.00000000e+00] [2.82718907e-01 2.82718907e-01 1.00000000e+00] [3.73256981e-13 7.17281093e-01 1.00000000e+00] [1.00000000e+00 7.17281093e-01 5.00000000e-01] [2.82718907e-01 2.82718907e-01 5.00000000e-01] [7.17281093e-01 3.74589249e-13 5.00000000e-01] [2.82718907e-01 3.74589249e-13 9.73408432e-13] [7.17281093e-01 7.17281093e-01 9.73406884e-13] [1.00000000e+00 2.82718907e-01 9.73406505e-13]] cellpar = Cell([[7.966770723602056, -1.8776701991389875e-17, 2.041404102229908e-35], [-3.983385361801028, 6.899425832765516, 3.96478668976602e-35], [-9.255428838684677e-35, -1.150731614620397e-34, 4.50110604032295]]) 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] [ 8.88635736e-09 -5.13054081e-09 2.27247781e-28] [ 1.87128189e-25 1.02610816e-08 7.57492605e-29] [-8.88635736e-09 -5.13054081e-09 -7.57492605e-29] [-8.88635736e-09 5.13054081e-09 -1.51498521e-28] [-1.01430880e-24 -1.02610816e-08 -7.41460350e-44] [ 8.88635736e-09 5.13054081e-09 7.57492605e-29] [ 6.46670711e-09 -9.76239880e-10 -1.03316171e-09] [-2.38790502e-09 6.08845258e-09 -1.03316171e-09] [-4.07880209e-09 -5.11221270e-09 -1.03316171e-09] [ 4.07880209e-09 -5.11221270e-09 1.03316171e-09] [-6.46670711e-09 -9.76239880e-10 1.03316171e-09] [ 2.38790502e-09 6.08845258e-09 1.03316171e-09] [-6.46670711e-09 9.76239880e-10 1.03316171e-09] [ 2.38790502e-09 -6.08845258e-09 1.03316171e-09] [ 4.07880209e-09 5.11221270e-09 1.03316171e-09] [-4.07880209e-09 5.11221270e-09 -1.03316171e-09] [ 6.46670711e-09 9.76239880e-10 -1.03316171e-09] [-2.38790502e-09 -6.08845258e-09 -1.03316171e-09] [ 4.17675923e-09 -7.74548642e-09 -1.22560429e-09] [ 4.61940839e-09 7.48992281e-09 -1.22560429e-09] [-8.79616762e-09 2.55563612e-10 -1.22560429e-09] [ 8.79616762e-09 2.55563612e-10 1.22560429e-09] [-4.17675923e-09 -7.74548642e-09 1.22560429e-09] [-4.61940839e-09 7.48992281e-09 1.22560429e-09] [-4.17675923e-09 7.74548642e-09 1.22560429e-09] [-4.61940839e-09 -7.48992281e-09 1.22560429e-09] [ 8.79616762e-09 -2.55563612e-10 1.22560429e-09] [-8.79616762e-09 -2.55563612e-10 -1.22560429e-09] [ 4.17675923e-09 7.74548642e-09 -1.22560429e-09] [ 4.61940839e-09 -7.48992281e-09 -1.22560429e-09]] stress = [ 4.74917081e-11 4.74917081e-11 -2.53652052e-10 -7.78995253e-31 -9.38615205e-31 -1.95912266e-26] energy per atom = -22.47430107087021 =============================================== 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.