element(s): ['Au', 'O'] AFLOW prototype label: A2B3_oF40_43_b_ab Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.9784', '0.81956173', '0.30815817', '0.80751768', '0.54590386', '0.36631138', '0.49633412', '0.91790654', '0.26747974', '0.12845704'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'O', 'O'] representative atom coordinates = [[0.38368862 0.79590386 0.99633412] [0. 0. 0.55751768] [0.48252026 0.16790654 0.62845704]] spacegroup = 43 cell = [[10.6366, 0, 0], [0, 12.9784, 0], [0, 0, 3.9994]] ========================================= Step Time Energy fmax BFGS: 0 11:19:56 -365.407498 9.0266 BFGS: 1 11:19:57 -369.273041 9.5183 BFGS: 2 11:19:57 -370.612902 9.5054 BFGS: 3 11:19:58 -371.879359 9.4563 BFGS: 4 11:19:58 -373.132245 9.4088 BFGS: 5 11:19:59 -374.385779 9.3704 BFGS: 6 11:19:59 -375.644269 9.3366 BFGS: 7 11:19:59 -376.906915 9.3083 BFGS: 8 11:20:00 -378.170676 9.2853 BFGS: 9 11:20:00 -379.435305 9.2580 BFGS: 10 11:20:01 -380.704212 9.2338 BFGS: 11 11:20:01 -381.980178 9.2131 BFGS: 12 11:20:02 -383.267934 9.2050 BFGS: 13 11:20:03 -384.572159 9.1996 BFGS: 14 11:20:03 -385.901787 9.2097 BFGS: 15 11:20:03 -387.089408 9.2251 BFGS: 16 11:20:03 -388.484040 9.2451 BFGS: 17 11:20:03 -389.912116 9.2851 BFGS: 18 11:20:03 -391.408373 9.3459 BFGS: 19 11:20:04 -392.984205 9.4299 BFGS: 20 11:20:04 -394.654863 9.5380 BFGS: 21 11:20:04 -396.429483 9.6690 BFGS: 22 11:20:04 -398.312108 9.8213 BFGS: 23 11:20:05 -400.303479 9.9929 BFGS: 24 11:20:05 -402.402879 10.1871 BFGS: 25 11:20:05 -404.605641 10.3952 BFGS: 26 11:20:06 -406.908261 10.6132 BFGS: 27 11:20:06 -409.305038 10.8422 BFGS: 28 11:20:07 -411.787514 11.0789 BFGS: 29 11:20:07 -414.347658 11.3215 BFGS: 30 11:20:07 -416.971109 11.5690 BFGS: 31 11:20:07 -419.646044 11.8129 BFGS: 32 11:20:07 -422.360074 12.0534 BFGS: 33 11:20:07 -425.100968 12.2881 BFGS: 34 11:20:08 -427.856910 12.5149 BFGS: 35 11:20:08 -430.617948 12.7325 BFGS: 36 11:20:08 -433.372302 12.9388 BFGS: 37 11:20:08 -436.110885 13.1326 BFGS: 38 11:20:08 -438.828155 13.3150 BFGS: 39 11:20:08 -441.516499 13.4861 BFGS: 40 11:20:08 -444.166573 13.6401 BFGS: 41 11:20:08 -446.775668 13.7845 BFGS: 42 11:20:08 -449.338938 13.9158 BFGS: 43 11:20:08 -451.855119 14.0326 BFGS: 44 11:20:08 -454.328344 14.1340 BFGS: 45 11:20:08 -456.756753 14.2246 BFGS: 46 11:20:08 -459.141317 14.3080 BFGS: 47 11:20:08 -461.485371 14.3808 BFGS: 48 11:20:08 -463.785331 14.4444 BFGS: 49 11:20:09 -466.054156 14.5050 BFGS: 50 11:20:09 -468.286966 14.5567 BFGS: 51 11:20:09 -470.473880 14.6005 BFGS: 52 11:20:09 -472.623893 14.6391 BFGS: 53 11:20:09 -474.738901 14.6777 BFGS: 54 11:20:09 -476.819049 14.7143 BFGS: 55 11:20:09 -478.864038 14.7481 BFGS: 56 11:20:09 -480.879536 14.7734 BFGS: 57 11:20:09 -482.853736 14.8013 BFGS: 58 11:20:09 -484.813690 14.8230 BFGS: 59 11:20:10 -486.727204 14.8483 BFGS: 60 11:20:10 -488.598281 14.8640 BFGS: 61 11:20:10 -490.447865 14.8811 BFGS: 62 11:20:10 -492.247489 14.8961 BFGS: 63 11:20:10 -494.023760 14.9134 BFGS: 64 11:20:10 -495.747872 14.9294 BFGS: 65 11:20:10 -497.452677 14.9554 BFGS: 66 11:20:10 -499.129715 14.9754 BFGS: 67 11:20:10 -500.751923 14.9938 BFGS: 68 11:20:11 -502.363896 15.0174 BFGS: 69 11:20:11 -503.925206 15.0393 BFGS: 70 11:20:11 -505.471284 15.0646 BFGS: 71 11:20:11 -506.971204 15.0981 BFGS: 72 11:20:11 -508.510620 15.1301 BFGS: 73 11:20:11 -511.149013 15.2225 BFGS: 74 11:20:12 -512.633912 15.2446 BFGS: 75 11:20:12 -514.017220 15.2709 BFGS: 76 11:20:12 -515.411788 15.3007 BFGS: 77 11:20:12 -516.768570 15.3325 BFGS: 78 11:20:13 -518.125111 15.3734 BFGS: 79 11:20:13 -519.545214 15.4164 BFGS: 80 11:20:14 -520.989416 15.4450 BFGS: 81 11:20:14 -522.942200 15.4628 BFGS: 82 11:20:14 -524.282429 15.4931 BFGS: 83 11:20:14 -525.633166 15.5293 BFGS: 84 11:20:15 -526.988302 15.5610 BFGS: 85 11:20:15 -528.360266 15.5918 BFGS: 86 11:20:16 -529.761035 15.6204 BFGS: 87 11:20:16 -531.216439 15.6456 BFGS: 88 11:20:16 -532.729707 15.6645 BFGS: 89 11:20:16 -534.720395 15.6600 BFGS: 90 11:20:17 -536.294461 15.6658 BFGS: 91 11:20:17 -537.847227 15.6664 BFGS: 92 11:20:18 -539.383562 15.6683 BFGS: 93 11:20:18 -540.912016 15.6721 BFGS: 94 11:20:18 -542.466567 15.6674 BFGS: 95 11:20:19 -544.071525 15.6572 BFGS: 96 11:20:19 -545.772996 15.6203 BFGS: 97 11:20:20 -547.619927 15.5482 BFGS: 98 11:20:20 -549.466812 15.4422 BFGS: 99 11:20:21 -551.199167 15.3059 BFGS: 100 11:20:21 -552.860746 15.1567 BFGS: 101 11:20:21 -554.474809 14.9984 BFGS: 102 11:20:22 -556.050999 14.8344 BFGS: 103 11:20:22 -557.590037 14.6647 BFGS: 104 11:20:23 -559.092404 14.4896 BFGS: 105 11:20:23 -560.559193 14.3217 BFGS: 106 11:20:23 -561.991043 14.1348 BFGS: 107 11:20:24 -563.390568 13.9456 BFGS: 108 11:20:24 -564.756906 13.7535 BFGS: 109 11:20:24 -566.089376 13.5591 BFGS: 110 11:20:24 -567.392508 13.3629 BFGS: 111 11:20:25 -568.668205 13.1696 BFGS: 112 11:20:25 -569.916279 12.9716 BFGS: 113 11:20:26 -571.143196 12.7807 BFGS: 114 11:20:26 -572.347460 12.5856 BFGS: 115 11:20:27 -573.541693 12.3947 BFGS: 116 11:20:27 -574.729689 12.2079 BFGS: 117 11:20:28 -575.916788 12.0365 BFGS: 118 11:20:28 -577.105867 11.8586 BFGS: 119 11:20:28 -578.304927 11.7008 BFGS: 120 11:20:29 -579.513851 11.5347 BFGS: 121 11:20:29 -580.731393 11.3721 BFGS: 122 11:20:29 -581.997252 11.2234 BFGS: 123 11:20:30 -583.307187 11.1071 BFGS: 124 11:20:30 -584.605645 11.0316 BFGS: 125 11:20:31 -585.889790 10.9946 BFGS: 126 11:20:31 -587.160979 10.9896 BFGS: 127 11:20:31 -588.423284 11.0112 BFGS: 128 11:20:32 -589.680141 11.0553 BFGS: 129 11:20:32 -590.939660 11.1183 BFGS: 130 11:20:33 -592.201124 11.1983 BFGS: 131 11:20:33 -593.470035 11.2847 BFGS: 132 11:20:33 -594.749317 11.3789 BFGS: 133 11:20:33 -596.043517 11.4781 BFGS: 134 11:20:34 -597.356264 11.5973 BFGS: 135 11:20:34 -598.690885 11.7028 BFGS: 136 11:20:34 -600.051757 11.8118 BFGS: 137 11:20:35 -601.443372 11.9219 BFGS: 138 11:20:35 -602.867031 12.0324 BFGS: 139 11:20:35 -604.326214 12.1428 BFGS: 140 11:20:36 -605.824266 12.2527 BFGS: 141 11:20:36 -607.364814 12.3617 BFGS: 142 11:20:36 -608.951554 12.4694 BFGS: 143 11:20:36 -610.588431 12.5755 BFGS: 144 11:20:37 -612.279550 12.6795 BFGS: 145 11:20:37 -614.029240 12.7888 BFGS: 146 11:20:38 -615.841846 12.8895 BFGS: 147 11:20:38 -617.720920 12.9877 BFGS: 148 11:20:39 -619.671803 13.0861 BFGS: 149 11:20:39 -621.700485 13.1745 BFGS: 150 11:20:39 -623.808970 13.2582 BFGS: 151 11:20:39 -626.001309 13.3538 BFGS: 152 11:20:39 -628.272754 13.4370 BFGS: 153 11:20:39 -630.631529 13.5040 BFGS: 154 11:20:40 -633.076426 13.5594 BFGS: 155 11:20:40 -635.597745 13.6053 BFGS: 156 11:20:41 -638.190605 13.6473 BFGS: 157 11:20:41 -640.842861 13.6659 BFGS: 158 11:20:41 -643.494014 13.6752 BFGS: 159 11:20:42 -646.075409 13.6832 BFGS: 160 11:20:42 -648.526218 13.6913 BFGS: 161 11:20:42 -650.794723 13.6900 BFGS: 162 11:20:43 -652.850433 13.6809 BFGS: 163 11:20:43 -654.687197 13.6673 BFGS: 164 11:20:43 -656.310799 13.6488 BFGS: 165 11:20:43 -657.745415 13.6291 BFGS: 166 11:20:44 -659.021115 13.6009 BFGS: 167 11:20:44 -660.167051 13.5684 BFGS: 168 11:20:44 -661.209414 13.5318 BFGS: 169 11:20:45 -662.170412 13.4959 BFGS: 170 11:20:45 -663.066874 13.4598 BFGS: 171 11:20:45 -663.911410 13.4108 BFGS: 172 11:20:45 -664.714744 13.3623 BFGS: 173 11:20:46 -665.484819 13.3059 BFGS: 174 11:20:46 -666.227456 13.2465 BFGS: 175 11:20:46 -666.947280 13.1837 BFGS: 176 11:20:47 -667.647883 13.1178 BFGS: 177 11:20:47 -668.332070 13.0488 BFGS: 178 11:20:47 -669.002078 12.9767 BFGS: 179 11:20:48 -669.659690 12.9212 BFGS: 180 11:20:48 -670.306680 12.8487 BFGS: 181 11:20:48 -670.944210 12.7688 BFGS: 182 11:20:48 -671.572802 12.6846 BFGS: 183 11:20:49 -672.193101 12.5968 BFGS: 184 11:20:49 -672.805615 12.5058 BFGS: 185 11:20:49 -673.410768 12.4111 BFGS: 186 11:20:49 -674.008898 12.3130 BFGS: 187 11:20:50 -674.600394 12.2152 BFGS: 188 11:20:50 -675.185480 12.1124 BFGS: 189 11:20:50 -675.764211 12.0022 BFGS: 190 11:20:50 -676.336564 11.8891 BFGS: 191 11:20:51 -676.902553 11.7706 BFGS: 192 11:20:51 -677.462205 11.6489 BFGS: 193 11:20:51 -678.015453 11.5215 BFGS: 194 11:20:51 -678.562254 11.3906 BFGS: 195 11:20:51 -679.102484 11.2537 BFGS: 196 11:20:51 -679.636094 11.1172 BFGS: 197 11:20:52 -680.162957 10.9705 BFGS: 198 11:20:52 -680.682842 10.8192 BFGS: 199 11:20:52 -681.195554 10.6620 BFGS: 200 11:20:53 -681.700900 10.4995 BFGS: 201 11:20:53 -682.198641 10.3306 BFGS: 202 11:20:53 -682.688547 10.1563 BFGS: 203 11:20:53 -683.170345 9.9750 BFGS: 204 11:20:54 -683.643774 9.7879 BFGS: 205 11:20:54 -684.108526 9.5934 BFGS: 206 11:20:54 -684.564599 9.4002 BFGS: 207 11:20:55 -685.011975 9.2129 BFGS: 208 11:20:55 -685.450065 8.9982 BFGS: 209 11:20:55 -685.878233 8.7755 BFGS: 210 11:20:56 -686.296099 8.5476 BFGS: 211 11:20:56 -686.703365 8.3084 BFGS: 212 11:20:56 -687.099574 8.0613 BFGS: 213 11:20:57 -687.484247 7.8057 BFGS: 214 11:20:57 -687.856985 7.5412 BFGS: 215 11:20:57 -688.217707 7.2844 BFGS: 216 11:20:57 -688.565965 7.0005 BFGS: 217 11:20:58 -688.900873 6.7088 BFGS: 218 11:20:58 -689.221995 6.4058 BFGS: 219 11:20:58 -689.528860 6.0946 BFGS: 220 11:20:58 -689.820908 5.7703 BFGS: 221 11:20:58 -690.097636 5.4381 BFGS: 222 11:20:59 -690.358427 5.0908 BFGS: 223 11:20:59 -690.602754 4.7369 BFGS: 224 11:20:59 -690.829936 4.3645 BFGS: 225 11:20:59 -691.039421 3.9883 BFGS: 226 11:21:00 -691.230450 3.6023 BFGS: 227 11:21:00 -691.403093 3.2078 BFGS: 228 11:21:00 -691.556114 2.7832 BFGS: 229 11:21:00 -691.688842 2.3638 BFGS: 230 11:21:01 -691.800161 1.8945 BFGS: 231 11:21:01 -691.889462 1.4537 BFGS: 232 11:21:01 -691.955874 0.9452 BFGS: 233 11:21:01 -691.999374 0.5575 BFGS: 234 11:21:02 -692.024412 0.4216 BFGS: 235 11:21:02 -692.053479 0.3875 BFGS: 236 11:21:02 -692.179426 0.6196 BFGS: 237 11:21:02 -692.685377 1.3674 BFGS: 238 11:21:03 -694.646866 2.5509 BFGS: 239 11:21:03 -698.257445 4.0491 BFGS: 240 11:21:03 -703.024519 5.1910 BFGS: 241 11:21:03 -705.470673 5.6455 BFGS: 242 11:21:04 -707.612815 6.4440 BFGS: 243 11:21:04 -714.997188 7.3877 BFGS: 244 11:21:04 -723.603206 8.3875 BFGS: 245 11:21:04 -733.266794 9.2203 BFGS: 246 11:21:05 -743.768892 9.8317 BFGS: 247 11:21:05 -754.840117 10.1443 BFGS: 248 11:21:05 -766.136953 10.0530 BFGS: 249 11:21:05 -777.154282 10.6043 BFGS: 250 11:21:06 -785.592246 11.1452 BFGS: 251 11:21:06 -791.190447 11.5232 BFGS: 252 11:21:06 -794.929674 11.7941 BFGS: 253 11:21:06 -797.597252 11.9803 BFGS: 254 11:21:07 -799.613322 12.0827 BFGS: 255 11:21:07 -801.237125 12.1322 BFGS: 256 11:21:07 -802.610076 12.1440 BFGS: 257 11:21:08 -803.819722 12.1277 BFGS: 258 11:21:08 -804.918004 12.0904 BFGS: 259 11:21:08 -805.937878 12.0365 BFGS: 260 11:21:08 -806.900114 11.9694 BFGS: 261 11:21:08 -807.818527 11.8914 BFGS: 262 11:21:09 -808.702322 11.8067 BFGS: 263 11:21:09 -809.558380 11.7120 BFGS: 264 11:21:09 -810.390335 11.6101 BFGS: 265 11:21:10 -811.201632 11.5120 BFGS: 266 11:21:10 -811.995806 11.4006 BFGS: 267 11:21:10 -812.771224 11.2832 BFGS: 268 11:21:11 -813.530486 11.1617 BFGS: 269 11:21:11 -814.275055 11.0352 BFGS: 270 11:21:11 -815.004420 10.9084 BFGS: 271 11:21:12 -815.720530 10.7744 BFGS: 272 11:21:12 -816.421704 10.6382 BFGS: 273 11:21:12 -817.110053 10.5041 BFGS: 274 11:21:13 -817.784407 10.3619 BFGS: 275 11:21:13 -818.445816 10.2218 BFGS: 276 11:21:13 -819.094989 10.1134 BFGS: 277 11:21:14 -819.729300 9.9642 BFGS: 278 11:21:14 -820.351968 9.8129 BFGS: 279 11:21:14 -820.960830 9.6609 BFGS: 280 11:21:14 -821.557435 9.5124 BFGS: 281 11:21:15 -822.140687 9.3663 BFGS: 282 11:21:15 -822.711377 9.2100 BFGS: 283 11:21:15 -823.269157 9.0582 BFGS: 284 11:21:15 -823.814032 8.8992 BFGS: 285 11:21:15 -824.346390 8.7394 BFGS: 286 11:21:16 -824.866066 8.5858 BFGS: 287 11:21:16 -825.373395 8.4233 BFGS: 288 11:21:16 -825.868263 8.2676 BFGS: 289 11:21:17 -826.351928 8.1100 BFGS: 290 11:21:17 -826.822724 7.9478 BFGS: 291 11:21:17 -827.282220 7.7846 BFGS: 292 11:21:17 -827.729188 7.6282 BFGS: 293 11:21:17 -828.165841 7.4647 BFGS: 294 11:21:18 -828.589640 7.3037 BFGS: 295 11:21:18 -829.003854 7.1401 BFGS: 296 11:21:18 -829.405389 6.9870 BFGS: 297 11:21:18 -829.798134 6.8229 BFGS: 298 11:21:18 -830.177999 6.6649 BFGS: 299 11:21:18 -830.550404 6.5020 BFGS: 300 11:21:19 -830.909640 6.3459 BFGS: 301 11:21:19 -831.262125 6.1877 BFGS: 302 11:21:19 -831.602683 6.0431 BFGS: 303 11:21:19 -831.936761 5.8866 BFGS: 304 11:21:20 -832.259730 5.7330 BFGS: 305 11:21:20 -832.575061 5.5779 BFGS: 306 11:21:20 -832.880763 5.4283 BFGS: 307 11:21:20 -833.179531 5.2760 BFGS: 308 11:21:21 -833.468966 5.1273 BFGS: 309 11:21:21 -833.751385 4.9784 BFGS: 310 11:21:21 -834.027012 4.8646 BFGS: 311 11:21:22 -834.296449 4.7181 BFGS: 312 11:21:22 -834.558286 4.5893 BFGS: 313 11:21:22 -834.813762 4.4456 BFGS: 314 11:21:23 -835.063136 4.3053 BFGS: 315 11:21:23 -835.306449 4.1668 BFGS: 316 11:21:23 -835.543818 4.0304 BFGS: 317 11:21:23 -835.775672 3.8957 BFGS: 318 11:21:24 -836.002606 3.7827 BFGS: 319 11:21:24 -836.224679 3.6520 BFGS: 320 11:21:24 -836.442236 3.5225 BFGS: 321 11:21:25 -836.655072 3.3954 BFGS: 322 11:21:25 -836.863593 3.2699 BFGS: 323 11:21:25 -837.067925 3.1464 BFGS: 324 11:21:25 -837.268451 3.0358 BFGS: 325 11:21:26 -837.466000 2.9146 BFGS: 326 11:21:26 -837.659532 2.7968 BFGS: 327 11:21:26 -837.849860 2.6803 BFGS: 328 11:21:27 -838.036986 2.6015 BFGS: 329 11:21:27 -838.221117 2.7767 BFGS: 330 11:21:27 -838.402423 2.9484 BFGS: 331 11:21:27 -838.581042 3.1163 BFGS: 332 11:21:27 -838.757137 3.2806 BFGS: 333 11:21:27 -838.930830 3.4410 BFGS: 334 11:21:28 -839.102264 3.5978 BFGS: 335 11:21:28 -839.271548 3.7507 BFGS: 336 11:21:28 -839.438804 3.8998 BFGS: 337 11:21:28 -839.604131 4.0452 BFGS: 338 11:21:29 -839.767652 4.1866 BFGS: 339 11:21:29 -839.929797 4.3191 BFGS: 340 11:21:29 -840.090632 4.4550 BFGS: 341 11:21:29 -840.249774 4.5947 BFGS: 342 11:21:29 -840.407382 4.7181 BFGS: 343 11:21:30 -840.563797 4.8419 BFGS: 344 11:21:30 -840.718716 4.9604 BFGS: 345 11:21:30 -840.872357 5.0762 BFGS: 346 11:21:30 -841.024675 5.1877 BFGS: 347 11:21:31 -841.175786 5.2961 BFGS: 348 11:21:31 -841.325679 5.4004 BFGS: 349 11:21:31 -841.474434 5.5016 BFGS: 350 11:21:31 -841.622202 5.6074 BFGS: 351 11:21:32 -841.768891 5.7001 BFGS: 352 11:21:32 -841.914949 5.7951 BFGS: 353 11:21:32 -842.059596 5.8802 BFGS: 354 11:21:32 -842.203516 5.9655 BFGS: 355 11:21:33 -842.346374 6.0457 BFGS: 356 11:21:33 -842.488409 6.1211 BFGS: 357 11:21:33 -842.629532 6.2011 BFGS: 358 11:21:33 -842.769776 6.2713 BFGS: 359 11:21:33 -842.909496 6.3442 BFGS: 360 11:21:33 -843.048085 6.4144 BFGS: 361 11:21:33 -843.185906 6.4765 BFGS: 362 11:21:33 -843.323179 6.5352 BFGS: 363 11:21:33 -843.459503 6.5910 BFGS: 364 11:21:33 -843.595150 6.6403 BFGS: 365 11:21:33 -843.730510 6.6911 BFGS: 366 11:21:33 -843.864775 6.7381 BFGS: 367 11:21:33 -843.998470 6.7836 BFGS: 368 11:21:33 -844.131685 6.8310 BFGS: 369 11:21:33 -844.264286 6.8807 BFGS: 370 11:21:33 -844.396651 6.9179 BFGS: 371 11:21:33 -844.529018 6.9522 BFGS: 372 11:21:34 -844.660893 6.9873 BFGS: 373 11:21:34 -844.792204 7.0112 BFGS: 374 11:21:34 -844.924352 7.0457 BFGS: 375 11:21:34 -845.055956 7.0694 BFGS: 376 11:21:34 -845.187996 7.0951 BFGS: 377 11:21:34 -845.320335 7.1161 BFGS: 378 11:21:34 -845.453473 7.1377 BFGS: 379 11:21:34 -845.587723 7.1672 BFGS: 380 11:21:34 -845.722828 7.1797 BFGS: 381 11:21:34 -845.859914 7.1941 BFGS: 382 11:21:34 -845.998551 7.2064 BFGS: 383 11:21:34 -846.139808 7.2184 BFGS: 384 11:21:34 -846.283810 7.2306 BFGS: 385 11:21:34 -846.431369 7.2407 BFGS: 386 11:21:34 -846.583241 7.2480 BFGS: 387 11:21:34 -846.739913 7.2538 BFGS: 388 11:21:34 -846.902626 7.2543 BFGS: 389 11:21:34 -847.071768 7.2570 BFGS: 390 11:21:34 -847.249024 7.2581 BFGS: 391 11:21:35 -847.435614 7.2566 BFGS: 392 11:21:35 -847.633055 7.2531 BFGS: 393 11:21:35 -847.842870 7.2464 BFGS: 394 11:21:35 -848.065912 7.2367 BFGS: 395 11:21:35 -848.288888 7.2237 BFGS: 396 11:21:35 -848.513340 7.2076 BFGS: 397 11:21:35 -848.739699 7.1850 BFGS: 398 11:21:35 -848.968072 7.1635 BFGS: 399 11:21:35 -849.198750 7.1405 BFGS: 400 11:21:35 -849.432163 7.1064 BFGS: 401 11:21:35 -849.668627 7.0642 BFGS: 402 11:21:35 -849.907688 7.0188 BFGS: 403 11:21:35 -850.149164 6.9651 BFGS: 404 11:21:35 -850.392723 6.9042 BFGS: 405 11:21:35 -850.637968 6.8351 BFGS: 406 11:21:35 -850.884437 6.7584 BFGS: 407 11:21:35 -851.131719 6.6721 BFGS: 408 11:21:36 -851.378482 6.5790 BFGS: 409 11:21:36 -851.625009 6.4770 BFGS: 410 11:21:36 -851.870857 6.3645 BFGS: 411 11:21:36 -852.114864 6.2451 BFGS: 412 11:21:36 -852.356942 6.1177 BFGS: 413 11:21:36 -852.596771 5.9813 BFGS: 414 11:21:36 -852.834177 5.8464 BFGS: 415 11:21:36 -853.067894 5.7027 BFGS: 416 11:21:36 -853.297472 5.5421 BFGS: 417 11:21:36 -853.523026 5.3757 BFGS: 418 11:21:36 -853.743993 5.1999 BFGS: 419 11:21:37 -853.959665 5.0185 BFGS: 420 11:21:37 -854.169922 4.8266 BFGS: 421 11:21:37 -854.375008 4.6347 BFGS: 422 11:21:37 -854.573412 4.4308 BFGS: 423 11:21:37 -854.765164 4.2221 BFGS: 424 11:21:37 -854.950053 4.0155 BFGS: 425 11:21:37 -855.127688 3.8021 BFGS: 426 11:21:37 -855.297466 3.5770 BFGS: 427 11:21:37 -855.459458 3.3479 BFGS: 428 11:21:37 -855.613244 3.1152 BFGS: 429 11:21:37 -855.758672 2.8792 BFGS: 430 11:21:37 -855.894797 2.6466 BFGS: 431 11:21:37 -856.021870 2.4116 BFGS: 432 11:21:37 -856.139483 2.1715 BFGS: 433 11:21:37 -856.247546 1.9299 BFGS: 434 11:21:37 -856.345797 1.6868 BFGS: 435 11:21:37 -856.434005 1.4484 BFGS: 436 11:21:37 -856.511895 1.2063 BFGS: 437 11:21:38 -856.579568 0.9650 BFGS: 438 11:21:38 -856.636665 0.7218 BFGS: 439 11:21:38 -856.682602 0.5988 BFGS: 440 11:21:38 -856.717123 0.5265 BFGS: 441 11:21:38 -856.739735 0.4437 BFGS: 442 11:21:38 -856.749791 0.3550 BFGS: 443 11:21:38 -856.755168 0.2956 BFGS: 444 11:21:38 -856.765191 0.2052 BFGS: 445 11:21:38 -856.769146 0.1649 BFGS: 446 11:21:38 -856.770812 0.1451 BFGS: 447 11:21:38 -856.771719 0.1173 BFGS: 448 11:21:38 -856.773094 0.0735 BFGS: 449 11:21:38 -856.773886 0.0632 BFGS: 450 11:21:39 -856.774139 0.0377 BFGS: 451 11:21:39 -856.774181 0.0246 BFGS: 452 11:21:39 -856.774209 0.0117 BFGS: 453 11:21:39 -856.774252 0.0097 BFGS: 454 11:21:39 -856.773099 0.1162 BFGS: 455 11:21:39 -856.774292 0.0051 BFGS: 456 11:21:39 -856.774295 0.0044 BFGS: 457 11:21:39 -856.774297 0.0037 BFGS: 458 11:21:39 -856.774297 0.0033 BFGS: 459 11:21:39 -856.774298 0.0023 BFGS: 460 11:21:39 -856.774299 0.0016 BFGS: 461 11:21:39 -856.774299 0.0007 BFGS: 462 11:21:39 -856.774299 0.0002 BFGS: 463 11:21:39 -856.774299 0.0000 BFGS: 464 11:21:39 -856.774299 0.0000 BFGS: 465 11:21:39 -856.774299 0.0000 BFGS: 466 11:21:39 -856.774299 0.0000 BFGS: 467 11:21:40 -856.774299 0.0000 BFGS: 468 11:21:40 -856.774299 0.0000 BFGS: 469 11:21:40 -856.774299 0.0000 BFGS: 470 11:21:40 -856.774299 0.0000 Minimization converged after 470 steps. Maximum force component: 7.327293205224783e-09 eV/Angstrom Maximum stress component: 5.24577392802781e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[4.12956591e-01 8.01423291e-01 7.37255806e-03] [5.87043409e-01 1.98576709e-01 7.37255806e-03] [6.62956591e-01 4.48576709e-01 2.57372558e-01] [8.37043409e-01 5.14232914e-02 2.57372558e-01] [4.12956591e-01 3.01423291e-01 5.07372558e-01] [5.87043409e-01 6.98576709e-01 5.07372558e-01] [6.62956591e-01 9.48576709e-01 7.57372558e-01] [8.37043409e-01 5.51423291e-01 7.57372558e-01] [9.12956591e-01 8.01423291e-01 5.07372558e-01] [8.70434085e-02 1.98576709e-01 5.07372558e-01] [1.62956591e-01 4.48576709e-01 7.57372558e-01] [3.37043409e-01 5.14232914e-02 7.57372558e-01] [9.12956591e-01 3.01423291e-01 7.37255806e-03] [8.70434085e-02 6.98576709e-01 7.37255806e-03] [1.62956591e-01 9.48576709e-01 2.57372558e-01] [3.37043409e-01 5.51423291e-01 2.57372558e-01] [1.67004197e-16 4.10610747e-16 8.13108192e-01] [2.50000000e-01 2.50000000e-01 6.31081921e-02] [1.67004197e-16 5.00000000e-01 3.13108192e-01] [2.50000000e-01 7.50000000e-01 5.63108192e-01] [5.00000000e-01 4.10610747e-16 3.13108192e-01] [7.50000000e-01 2.50000000e-01 5.63108192e-01] [5.00000000e-01 5.00000000e-01 8.13108192e-01] [7.50000000e-01 7.50000000e-01 6.31081921e-02] [5.74688504e-01 1.17682294e-01 4.89623346e-01] [4.25311496e-01 8.82317706e-01 4.89623346e-01] [8.24688504e-01 1.32317706e-01 7.39623346e-01] [6.75311496e-01 3.67682294e-01 7.39623346e-01] [5.74688504e-01 6.17682294e-01 9.89623346e-01] [4.25311496e-01 3.82317706e-01 9.89623346e-01] [8.24688504e-01 6.32317706e-01 2.39623346e-01] [6.75311496e-01 8.67682294e-01 2.39623346e-01] [7.46885042e-02 1.17682294e-01 9.89623346e-01] [9.25311496e-01 8.82317706e-01 9.89623346e-01] [3.24688504e-01 1.32317706e-01 2.39623346e-01] [1.75311496e-01 3.67682294e-01 2.39623346e-01] [7.46885042e-02 6.17682294e-01 4.89623346e-01] [9.25311496e-01 3.82317706e-01 4.89623346e-01] [3.24688504e-01 6.32317706e-01 7.39623346e-01] [1.75311496e-01 8.67682294e-01 7.39623346e-01]] cellpar = Cell([7.091147715341766, 9.20399575609724, 3.7467089110156757]) forces = [[ 7.32729321e-09 3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [ 7.32729321e-09 -3.26247706e-09 -1.14444134e-09] [-7.32729321e-09 3.26247706e-09 -1.14444134e-09] [-5.59392921e-30 7.26067242e-30 2.90851583e-09] [ 5.59392921e-30 0.00000000e+00 2.90851583e-09] [-5.59392921e-30 -1.45213448e-29 2.90851583e-09] [ 1.11878584e-29 -1.45213448e-29 2.90851583e-09] [ 1.67817876e-29 1.08910086e-29 2.90851583e-09] [-1.67817876e-29 1.45213448e-29 2.90851583e-09] [ 0.00000000e+00 -1.45213448e-29 2.90851583e-09] [ 0.00000000e+00 -1.45213448e-29 2.90851583e-09] [-3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 -4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 4.21419023e-09 -3.09822083e-10] [-3.25496519e-09 4.21419023e-09 -3.09822083e-10] [ 3.25496519e-09 -4.21419023e-09 -3.09822083e-10]] stress = [1.26154939e-10 5.24577393e-10 3.02820909e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -21.419357470493377 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0