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 13:45:53 -365.407498 9.0266 BFGS: 1 13:45:53 -369.273041 9.5183 BFGS: 2 13:45:53 -370.612902 9.5054 BFGS: 3 13:45:54 -371.879359 9.4563 BFGS: 4 13:45:54 -373.132245 9.4088 BFGS: 5 13:45:54 -374.385779 9.3704 BFGS: 6 13:45:54 -375.644269 9.3366 BFGS: 7 13:45:54 -376.906915 9.3083 BFGS: 8 13:45:55 -378.170676 9.2853 BFGS: 9 13:45:55 -379.435305 9.2580 BFGS: 10 13:45:55 -380.704212 9.2338 BFGS: 11 13:45:55 -381.980178 9.2131 BFGS: 12 13:45:55 -383.267934 9.2050 BFGS: 13 13:45:55 -384.572159 9.1996 BFGS: 14 13:45:55 -385.901787 9.2097 BFGS: 15 13:45:56 -387.089408 9.2251 BFGS: 16 13:45:56 -388.484040 9.2451 BFGS: 17 13:45:56 -389.912116 9.2851 BFGS: 18 13:45:57 -391.408373 9.3459 BFGS: 19 13:45:57 -392.984205 9.4299 BFGS: 20 13:45:57 -394.654863 9.5380 BFGS: 21 13:45:57 -396.429483 9.6690 BFGS: 22 13:45:57 -398.312108 9.8213 BFGS: 23 13:45:57 -400.303479 9.9929 BFGS: 24 13:45:57 -402.402879 10.1871 BFGS: 25 13:45:57 -404.605641 10.3952 BFGS: 26 13:45:57 -406.908261 10.6132 BFGS: 27 13:45:57 -409.305038 10.8422 BFGS: 28 13:45:58 -411.787514 11.0789 BFGS: 29 13:45:58 -414.347658 11.3215 BFGS: 30 13:45:58 -416.971109 11.5690 BFGS: 31 13:45:58 -419.646044 11.8129 BFGS: 32 13:45:58 -422.360074 12.0534 BFGS: 33 13:45:58 -425.100968 12.2881 BFGS: 34 13:45:58 -427.856910 12.5149 BFGS: 35 13:45:58 -430.617948 12.7325 BFGS: 36 13:45:58 -433.372302 12.9388 BFGS: 37 13:45:58 -436.110885 13.1326 BFGS: 38 13:45:58 -438.828155 13.3150 BFGS: 39 13:45:58 -441.516499 13.4861 BFGS: 40 13:45:58 -444.166573 13.6401 BFGS: 41 13:45:58 -446.775668 13.7845 BFGS: 42 13:45:58 -449.338938 13.9158 BFGS: 43 13:45:58 -451.855119 14.0326 BFGS: 44 13:45:58 -454.328344 14.1340 BFGS: 45 13:45:58 -456.756753 14.2246 BFGS: 46 13:45:58 -459.141317 14.3080 BFGS: 47 13:45:59 -461.485371 14.3808 BFGS: 48 13:45:59 -463.785331 14.4444 BFGS: 49 13:45:59 -466.054156 14.5050 BFGS: 50 13:45:59 -468.286966 14.5567 BFGS: 51 13:45:59 -470.473880 14.6005 BFGS: 52 13:45:59 -472.623893 14.6391 BFGS: 53 13:45:59 -474.738901 14.6777 BFGS: 54 13:45:59 -476.819049 14.7143 BFGS: 55 13:45:59 -478.864038 14.7481 BFGS: 56 13:45:59 -480.879536 14.7734 BFGS: 57 13:45:59 -482.853736 14.8013 BFGS: 58 13:45:59 -484.813690 14.8230 BFGS: 59 13:45:59 -486.727204 14.8483 BFGS: 60 13:46:00 -488.598281 14.8640 BFGS: 61 13:46:00 -490.447865 14.8811 BFGS: 62 13:46:00 -492.247489 14.8961 BFGS: 63 13:46:00 -494.023760 14.9134 BFGS: 64 13:46:01 -495.747872 14.9294 BFGS: 65 13:46:01 -497.452677 14.9554 BFGS: 66 13:46:01 -499.129715 14.9754 BFGS: 67 13:46:02 -500.751923 14.9938 BFGS: 68 13:46:02 -502.363896 15.0174 BFGS: 69 13:46:02 -503.925206 15.0393 BFGS: 70 13:46:03 -505.471284 15.0646 BFGS: 71 13:46:03 -506.971204 15.0981 BFGS: 72 13:46:03 -508.510620 15.1301 BFGS: 73 13:46:03 -511.149013 15.2225 BFGS: 74 13:46:03 -512.633912 15.2446 BFGS: 75 13:46:04 -514.017220 15.2709 BFGS: 76 13:46:04 -515.411788 15.3007 BFGS: 77 13:46:04 -516.768570 15.3325 BFGS: 78 13:46:05 -518.125111 15.3734 BFGS: 79 13:46:05 -519.545214 15.4164 BFGS: 80 13:46:05 -520.989416 15.4450 BFGS: 81 13:46:06 -522.942200 15.4628 BFGS: 82 13:46:06 -524.282429 15.4931 BFGS: 83 13:46:06 -525.633166 15.5293 BFGS: 84 13:46:06 -526.988302 15.5610 BFGS: 85 13:46:06 -528.360266 15.5918 BFGS: 86 13:46:07 -529.761035 15.6204 BFGS: 87 13:46:07 -531.216439 15.6456 BFGS: 88 13:46:07 -532.729707 15.6645 BFGS: 89 13:46:08 -534.720395 15.6600 BFGS: 90 13:46:08 -536.294461 15.6658 BFGS: 91 13:46:08 -537.847227 15.6664 BFGS: 92 13:46:08 -539.383562 15.6683 BFGS: 93 13:46:09 -540.912016 15.6721 BFGS: 94 13:46:09 -542.466567 15.6674 BFGS: 95 13:46:09 -544.071525 15.6572 BFGS: 96 13:46:09 -545.772997 15.6203 BFGS: 97 13:46:09 -547.619928 15.5482 BFGS: 98 13:46:10 -549.466813 15.4422 BFGS: 99 13:46:10 -551.199168 15.3059 BFGS: 100 13:46:10 -552.860746 15.1567 BFGS: 101 13:46:10 -554.474810 14.9984 BFGS: 102 13:46:11 -556.050999 14.8344 BFGS: 103 13:46:11 -557.590038 14.6647 BFGS: 104 13:46:11 -559.092404 14.4896 BFGS: 105 13:46:11 -560.559194 14.3217 BFGS: 106 13:46:12 -561.991044 14.1348 BFGS: 107 13:46:12 -563.390569 13.9456 BFGS: 108 13:46:12 -564.756907 13.7535 BFGS: 109 13:46:12 -566.089377 13.5591 BFGS: 110 13:46:13 -567.392508 13.3629 BFGS: 111 13:46:13 -568.668206 13.1696 BFGS: 112 13:46:13 -569.916280 12.9716 BFGS: 113 13:46:13 -571.143198 12.7807 BFGS: 114 13:46:14 -572.347462 12.5856 BFGS: 115 13:46:14 -573.541694 12.3947 BFGS: 116 13:46:14 -574.729691 12.2079 BFGS: 117 13:46:14 -575.916789 12.0365 BFGS: 118 13:46:15 -577.105869 11.8586 BFGS: 119 13:46:15 -578.304929 11.7008 BFGS: 120 13:46:15 -579.513854 11.5347 BFGS: 121 13:46:15 -580.731395 11.3721 BFGS: 122 13:46:16 -581.997254 11.2234 BFGS: 123 13:46:16 -583.307189 11.1071 BFGS: 124 13:46:16 -584.605647 11.0316 BFGS: 125 13:46:16 -585.889793 10.9946 BFGS: 126 13:46:16 -587.160981 10.9896 BFGS: 127 13:46:17 -588.423287 11.0112 BFGS: 128 13:46:17 -589.680144 11.0553 BFGS: 129 13:46:17 -590.939662 11.1183 BFGS: 130 13:46:18 -592.201126 11.1983 BFGS: 131 13:46:18 -593.470036 11.2847 BFGS: 132 13:46:18 -594.749318 11.3789 BFGS: 133 13:46:18 -596.043518 11.4781 BFGS: 134 13:46:18 -597.356264 11.5973 BFGS: 135 13:46:19 -598.690885 11.7028 BFGS: 136 13:46:19 -600.051755 11.8118 BFGS: 137 13:46:19 -601.443369 11.9219 BFGS: 138 13:46:19 -602.867027 12.0324 BFGS: 139 13:46:20 -604.326209 12.1428 BFGS: 140 13:46:20 -605.824260 12.2527 BFGS: 141 13:46:20 -607.364807 12.3617 BFGS: 142 13:46:21 -608.951546 12.4694 BFGS: 143 13:46:21 -610.588421 12.5755 BFGS: 144 13:46:21 -612.279539 12.6795 BFGS: 145 13:46:22 -614.029226 12.7888 BFGS: 146 13:46:22 -615.841830 12.8895 BFGS: 147 13:46:23 -617.720901 12.9877 BFGS: 148 13:46:23 -619.671782 13.0861 BFGS: 149 13:46:23 -621.700461 13.1745 BFGS: 150 13:46:24 -623.808943 13.2581 BFGS: 151 13:46:24 -626.001278 13.3538 BFGS: 152 13:46:24 -628.272721 13.4370 BFGS: 153 13:46:25 -630.631492 13.5040 BFGS: 154 13:46:25 -633.076385 13.5594 BFGS: 155 13:46:26 -635.597701 13.6053 BFGS: 156 13:46:26 -638.190557 13.6473 BFGS: 157 13:46:26 -640.842810 13.6659 BFGS: 158 13:46:27 -643.493939 13.6751 BFGS: 159 13:46:27 -646.075286 13.6832 BFGS: 160 13:46:27 -648.526028 13.6913 BFGS: 161 13:46:28 -650.794453 13.6900 BFGS: 162 13:46:28 -652.850080 13.6809 BFGS: 163 13:46:28 -654.686767 13.6674 BFGS: 164 13:46:29 -656.310301 13.6489 BFGS: 165 13:46:29 -657.744861 13.6292 BFGS: 166 13:46:29 -659.020516 13.6010 BFGS: 167 13:46:30 -660.166417 13.5686 BFGS: 168 13:46:30 -661.208751 13.5319 BFGS: 169 13:46:31 -662.169726 13.4961 BFGS: 170 13:46:31 -663.066169 13.4600 BFGS: 171 13:46:31 -663.910690 13.4110 BFGS: 172 13:46:32 -664.714010 13.3625 BFGS: 173 13:46:32 -665.484073 13.3062 BFGS: 174 13:46:33 -666.226700 13.2467 BFGS: 175 13:46:33 -666.946516 13.1839 BFGS: 176 13:46:33 -667.647111 13.1181 BFGS: 177 13:46:34 -668.331291 13.0491 BFGS: 178 13:46:34 -669.001294 12.9770 BFGS: 179 13:46:34 -669.658902 12.9215 BFGS: 180 13:46:34 -670.305888 12.8490 BFGS: 181 13:46:34 -670.943415 12.7691 BFGS: 182 13:46:34 -671.572004 12.6849 BFGS: 183 13:46:35 -672.192302 12.5971 BFGS: 184 13:46:35 -672.804815 12.5062 BFGS: 185 13:46:35 -673.409967 12.4114 BFGS: 186 13:46:35 -674.008097 12.3133 BFGS: 187 13:46:36 -674.599593 12.2155 BFGS: 188 13:46:36 -675.184679 12.1128 BFGS: 189 13:46:36 -675.763411 12.0026 BFGS: 190 13:46:37 -676.335766 11.8895 BFGS: 191 13:46:37 -676.901757 11.7710 BFGS: 192 13:46:37 -677.461411 11.6493 BFGS: 193 13:46:37 -678.014662 11.5219 BFGS: 194 13:46:38 -678.561466 11.3910 BFGS: 195 13:46:38 -679.101699 11.2541 BFGS: 196 13:46:38 -679.635313 11.1176 BFGS: 197 13:46:38 -680.162181 10.9710 BFGS: 198 13:46:38 -680.682070 10.8197 BFGS: 199 13:46:39 -681.194787 10.6624 BFGS: 200 13:46:39 -681.700138 10.4999 BFGS: 201 13:46:39 -682.197885 10.3311 BFGS: 202 13:46:39 -682.687797 10.1567 BFGS: 203 13:46:39 -683.169601 9.9754 BFGS: 204 13:46:40 -683.643036 9.7883 BFGS: 205 13:46:40 -684.107795 9.5938 BFGS: 206 13:46:40 -684.563876 9.4006 BFGS: 207 13:46:40 -685.011257 9.2133 BFGS: 208 13:46:41 -685.449355 8.9986 BFGS: 209 13:46:41 -685.877532 8.7760 BFGS: 210 13:46:41 -686.295406 8.5480 BFGS: 211 13:46:41 -686.702682 8.3089 BFGS: 212 13:46:42 -687.098899 8.0618 BFGS: 213 13:46:42 -687.483582 7.8062 BFGS: 214 13:46:43 -687.856331 7.5417 BFGS: 215 13:46:43 -688.217062 7.2849 BFGS: 216 13:46:43 -688.565332 7.0010 BFGS: 217 13:46:44 -688.900253 6.7094 BFGS: 218 13:46:44 -689.221388 6.4064 BFGS: 219 13:46:44 -689.528267 6.0951 BFGS: 220 13:46:44 -689.820329 5.7708 BFGS: 221 13:46:45 -690.097072 5.4387 BFGS: 222 13:46:45 -690.357880 5.0913 BFGS: 223 13:46:45 -690.602224 4.7375 BFGS: 224 13:46:45 -690.829423 4.3650 BFGS: 225 13:46:46 -691.038926 3.9889 BFGS: 226 13:46:46 -691.229979 3.6029 BFGS: 227 13:46:46 -691.402643 3.2084 BFGS: 228 13:46:47 -691.555683 2.7838 BFGS: 229 13:46:47 -691.688430 2.3644 BFGS: 230 13:46:48 -691.799767 1.8951 BFGS: 231 13:46:48 -691.889079 1.4543 BFGS: 232 13:46:48 -691.955484 0.9457 BFGS: 233 13:46:49 -691.998911 0.5593 BFGS: 234 13:46:49 -692.023503 0.4233 BFGS: 235 13:46:49 -692.051296 0.3816 BFGS: 236 13:46:49 -692.171070 0.6038 BFGS: 237 13:46:49 -692.650834 1.3445 BFGS: 238 13:46:49 -694.492602 2.4995 BFGS: 239 13:46:49 -698.022675 4.1278 BFGS: 240 13:46:50 -702.150517 5.9729 BFGS: 241 13:46:50 -706.410166 10.3621 BFGS: 242 13:46:50 -710.333909 15.3616 BFGS: 243 13:46:50 -712.926450 19.8422 BFGS: 244 13:46:51 -717.520016 22.5576 BFGS: 245 13:46:51 -720.428848 25.1044 BFGS: 246 13:46:51 -728.176926 21.8694 BFGS: 247 13:46:52 -735.193553 21.2745 BFGS: 248 13:46:52 -744.989929 20.5293 BFGS: 249 13:46:52 -756.012919 19.3282 BFGS: 250 13:46:53 -766.073185 17.6069 BFGS: 251 13:46:53 -773.760982 15.9664 BFGS: 252 13:46:53 -779.407709 14.6876 BFGS: 253 13:46:53 -783.632014 14.4419 BFGS: 254 13:46:53 -786.926086 14.4720 BFGS: 255 13:46:53 -789.596741 14.4399 BFGS: 256 13:46:54 -791.828602 14.3830 BFGS: 257 13:46:54 -793.767584 14.2902 BFGS: 258 13:46:54 -795.477178 14.1857 BFGS: 259 13:46:54 -797.019888 14.0590 BFGS: 260 13:46:55 -798.428831 13.9227 BFGS: 261 13:46:55 -799.734596 13.7734 BFGS: 262 13:46:55 -800.954415 13.6169 BFGS: 263 13:46:56 -802.104450 13.4512 BFGS: 264 13:46:56 -803.195341 13.2794 BFGS: 265 13:46:56 -804.235449 13.1013 BFGS: 266 13:46:56 -805.233819 12.9161 BFGS: 267 13:46:56 -806.192180 12.7294 BFGS: 268 13:46:56 -807.120367 12.5325 BFGS: 269 13:46:56 -808.014992 12.3375 BFGS: 270 13:46:57 -808.885145 12.1322 BFGS: 271 13:46:57 -809.727997 11.9308 BFGS: 272 13:46:57 -810.549823 11.7181 BFGS: 273 13:46:58 -811.349316 11.5103 BFGS: 274 13:46:58 -812.132526 11.2897 BFGS: 275 13:46:59 -812.895364 11.0746 BFGS: 276 13:46:59 -813.642617 10.8512 BFGS: 277 13:46:59 -814.372823 10.6294 BFGS: 278 13:46:59 -815.089605 10.4065 BFGS: 279 13:46:59 -815.789905 10.1842 BFGS: 280 13:46:59 -816.480340 9.9502 BFGS: 281 13:46:59 -817.155130 9.7224 BFGS: 282 13:46:59 -817.820202 9.4837 BFGS: 283 13:46:59 -818.471090 9.2523 BFGS: 284 13:47:00 -819.112381 9.0109 BFGS: 285 13:47:00 -819.740473 8.7776 BFGS: 286 13:47:00 -820.359835 8.5329 BFGS: 287 13:47:00 -820.966264 8.2959 BFGS: 288 13:47:00 -821.564643 8.0653 BFGS: 289 13:47:00 -822.150230 7.9697 BFGS: 290 13:47:00 -822.729265 7.8617 BFGS: 291 13:47:01 -823.293482 7.7478 BFGS: 292 13:47:01 -823.851799 7.6351 BFGS: 293 13:47:01 -824.396192 7.5204 BFGS: 294 13:47:01 -824.934497 7.4036 BFGS: 295 13:47:02 -825.458947 7.2848 BFGS: 296 13:47:02 -825.977381 7.1641 BFGS: 297 13:47:02 -826.482116 7.0334 BFGS: 298 13:47:03 -826.981125 6.9096 BFGS: 299 13:47:03 -827.466305 6.7742 BFGS: 300 13:47:03 -827.945628 6.6471 BFGS: 301 13:47:03 -828.411405 6.5077 BFGS: 302 13:47:03 -828.870971 6.3771 BFGS: 303 13:47:04 -829.317469 6.2345 BFGS: 304 13:47:04 -829.757256 6.1005 BFGS: 305 13:47:04 -830.184562 5.9552 BFGS: 306 13:47:05 -830.604768 5.8282 BFGS: 307 13:47:05 -831.013762 5.6806 BFGS: 308 13:47:05 -831.414695 5.5408 BFGS: 309 13:47:05 -831.804483 5.3914 BFGS: 310 13:47:06 -832.186189 5.2487 BFGS: 311 13:47:06 -832.557313 5.1183 BFGS: 312 13:47:06 -832.920776 4.9722 BFGS: 313 13:47:06 -833.273683 4.8296 BFGS: 314 13:47:06 -833.618974 4.6992 BFGS: 315 13:47:07 -833.954419 4.5465 BFGS: 316 13:47:07 -834.282248 4.4001 BFGS: 317 13:47:07 -834.600629 4.2443 BFGS: 318 13:47:07 -834.910643 4.0956 BFGS: 319 13:47:07 -835.211766 3.9426 BFGS: 320 13:47:07 -835.505127 3.7931 BFGS: 321 13:47:07 -835.790010 3.6568 BFGS: 322 13:47:08 -836.067513 3.5062 BFGS: 323 13:47:08 -836.336986 3.3508 BFGS: 324 13:47:08 -836.599190 3.2003 BFGS: 325 13:47:08 -836.853464 3.0453 BFGS: 326 13:47:08 -837.101358 2.9053 BFGS: 327 13:47:08 -837.341550 2.7514 BFGS: 328 13:47:09 -837.575465 2.6021 BFGS: 329 13:47:09 -837.801984 2.4485 BFGS: 330 13:47:09 -838.022667 2.3008 BFGS: 331 13:47:09 -838.236348 2.2684 BFGS: 332 13:47:09 -838.444625 2.4788 BFGS: 333 13:47:10 -838.646268 2.6755 BFGS: 334 13:47:10 -838.842967 2.8802 BFGS: 335 13:47:10 -839.033394 3.0696 BFGS: 336 13:47:10 -839.219332 3.2682 BFGS: 337 13:47:10 -839.399373 3.4500 BFGS: 338 13:47:10 -839.575351 3.6385 BFGS: 339 13:47:11 -839.746161 3.8171 BFGS: 340 13:47:11 -839.913152 3.9952 BFGS: 341 13:47:11 -840.075419 4.1643 BFGS: 342 13:47:11 -840.234429 4.3397 BFGS: 343 13:47:12 -840.388893 4.5088 BFGS: 344 13:47:12 -840.540230 4.6734 BFGS: 345 13:47:12 -840.687699 4.8263 BFGS: 346 13:47:12 -840.832259 4.9837 BFGS: 347 13:47:13 -840.973254 5.1282 BFGS: 348 13:47:13 -841.111642 5.2765 BFGS: 349 13:47:13 -841.246867 5.4127 BFGS: 350 13:47:13 -841.379758 5.5514 BFGS: 351 13:47:13 -841.509871 5.6790 BFGS: 352 13:47:14 -841.638001 5.8076 BFGS: 353 13:47:14 -841.763901 5.9319 BFGS: 354 13:47:14 -841.887665 6.0491 BFGS: 355 13:47:15 -842.009634 6.1608 BFGS: 356 13:47:15 -842.129943 6.2767 BFGS: 357 13:47:15 -842.248656 6.3789 BFGS: 358 13:47:15 -842.365910 6.4763 BFGS: 359 13:47:15 -842.481835 6.5667 BFGS: 360 13:47:16 -842.596685 6.6539 BFGS: 361 13:47:16 -842.710521 6.7424 BFGS: 362 13:47:16 -842.823113 6.8241 BFGS: 363 13:47:16 -842.935026 6.8949 BFGS: 364 13:47:16 -843.046175 6.9659 BFGS: 365 13:47:17 -843.156690 7.0278 BFGS: 366 13:47:17 -843.266823 7.0904 BFGS: 367 13:47:17 -843.376484 7.1429 BFGS: 368 13:47:18 -843.485803 7.1890 BFGS: 369 13:47:18 -843.595031 7.2321 BFGS: 370 13:47:18 -843.704095 7.2669 BFGS: 371 13:47:19 -843.813515 7.3008 BFGS: 372 13:47:19 -843.922666 7.3178 BFGS: 373 13:47:19 -844.032756 7.3420 BFGS: 374 13:47:19 -844.142758 7.3520 BFGS: 375 13:47:19 -844.253871 7.3648 BFGS: 376 13:47:19 -844.365666 7.3656 BFGS: 377 13:47:20 -844.478120 7.3644 BFGS: 378 13:47:20 -844.591503 7.3501 BFGS: 379 13:47:20 -844.706855 7.3402 BFGS: 380 13:47:20 -844.823503 7.3112 BFGS: 381 13:47:21 -844.942929 7.2935 BFGS: 382 13:47:21 -845.064269 7.2489 BFGS: 383 13:47:21 -845.189535 7.2227 BFGS: 384 13:47:21 -845.317445 7.1715 BFGS: 385 13:47:22 -845.450307 7.1148 BFGS: 386 13:47:22 -845.588248 7.0379 BFGS: 387 13:47:22 -845.733723 6.9605 BFGS: 388 13:47:22 -845.885919 6.8646 BFGS: 389 13:47:22 -846.049557 6.7592 BFGS: 390 13:47:22 -846.224130 6.6288 BFGS: 391 13:47:23 -846.417279 6.4930 BFGS: 392 13:47:23 -846.621686 6.3304 BFGS: 393 13:47:23 -846.821980 6.1776 BFGS: 394 13:47:23 -847.021898 6.0177 BFGS: 395 13:47:23 -847.223581 5.8684 BFGS: 396 13:47:23 -847.428596 5.7169 BFGS: 397 13:47:23 -847.636798 5.5769 BFGS: 398 13:47:23 -847.847874 5.4387 BFGS: 399 13:47:24 -848.060999 5.3196 BFGS: 400 13:47:24 -848.274451 5.2031 BFGS: 401 13:47:24 -848.486435 5.0915 BFGS: 402 13:47:24 -848.697351 4.9835 BFGS: 403 13:47:25 -848.906743 4.8834 BFGS: 404 13:47:25 -849.114624 4.7878 BFGS: 405 13:47:25 -849.321009 4.6977 BFGS: 406 13:47:25 -849.526088 4.6113 BFGS: 407 13:47:25 -849.729980 4.5286 BFGS: 408 13:47:25 -849.932836 4.4485 BFGS: 409 13:47:25 -850.134733 4.3709 BFGS: 410 13:47:26 -850.335736 4.2948 BFGS: 411 13:47:26 -850.535856 4.2201 BFGS: 412 13:47:26 -850.735152 4.1498 BFGS: 413 13:47:26 -850.934445 4.0834 BFGS: 414 13:47:26 -851.131762 4.0885 BFGS: 415 13:47:26 -851.328236 4.1130 BFGS: 416 13:47:27 -851.522866 4.1312 BFGS: 417 13:47:27 -851.716497 4.1413 BFGS: 418 13:47:27 -851.908324 4.1448 BFGS: 419 13:47:27 -852.098990 4.1418 BFGS: 420 13:47:28 -852.288318 4.1320 BFGS: 421 13:47:28 -852.476254 4.1159 BFGS: 422 13:47:28 -852.663092 4.0953 BFGS: 423 13:47:28 -852.847851 4.0656 BFGS: 424 13:47:28 -853.029794 4.0316 BFGS: 425 13:47:29 -853.209921 3.9898 BFGS: 426 13:47:29 -853.387021 3.9450 BFGS: 427 13:47:29 -853.562130 3.8939 BFGS: 428 13:47:29 -853.734999 3.8375 BFGS: 429 13:47:30 -853.905525 3.7747 BFGS: 430 13:47:30 -854.072240 3.7079 BFGS: 431 13:47:30 -854.236548 3.6334 BFGS: 432 13:47:30 -854.397873 3.5540 BFGS: 433 13:47:30 -854.556216 3.4665 BFGS: 434 13:47:30 -854.710831 3.3743 BFGS: 435 13:47:31 -854.862538 3.2750 BFGS: 436 13:47:31 -855.011503 3.1689 BFGS: 437 13:47:31 -855.155638 3.0583 BFGS: 438 13:47:31 -855.296171 2.9377 BFGS: 439 13:47:31 -855.432918 2.8100 BFGS: 440 13:47:31 -855.565728 2.6733 BFGS: 441 13:47:32 -855.694472 2.5275 BFGS: 442 13:47:32 -855.818790 2.3706 BFGS: 443 13:47:32 -855.938751 2.2298 BFGS: 444 13:47:32 -856.054187 2.0864 BFGS: 445 13:47:33 -856.164933 1.9275 BFGS: 446 13:47:33 -856.270830 1.7497 BFGS: 447 13:47:33 -856.371698 1.5463 BFGS: 448 13:47:34 -856.467337 1.3052 BFGS: 449 13:47:34 -856.557428 0.9969 BFGS: 450 13:47:34 -856.639145 0.7011 BFGS: 451 13:47:34 -856.672391 0.7503 BFGS: 452 13:47:35 -856.714828 0.6810 BFGS: 453 13:47:35 -856.740560 0.5622 BFGS: 454 13:47:35 -856.757506 0.4157 BFGS: 455 13:47:35 -856.767440 0.2463 BFGS: 456 13:47:36 -856.771160 0.1150 BFGS: 457 13:47:36 -856.772282 0.1043 BFGS: 458 13:47:36 -856.773594 0.0985 BFGS: 459 13:47:36 -856.773936 0.0798 BFGS: 460 13:47:36 -856.774088 0.0565 BFGS: 461 13:47:37 -856.774184 0.0361 BFGS: 462 13:47:37 -856.774241 0.0228 BFGS: 463 13:47:37 -856.774262 0.0175 BFGS: 464 13:47:37 -856.774273 0.0142 BFGS: 465 13:47:37 -856.774282 0.0115 BFGS: 466 13:47:37 -856.774288 0.0114 BFGS: 467 13:47:38 -856.774291 0.0092 BFGS: 468 13:47:38 -856.774295 0.0055 BFGS: 469 13:47:38 -856.774297 0.0029 BFGS: 470 13:47:38 -856.774299 0.0011 BFGS: 471 13:47:38 -856.774299 0.0003 BFGS: 472 13:47:38 -856.774299 0.0001 BFGS: 473 13:47:38 -856.774299 0.0000 BFGS: 474 13:47:39 -856.774299 0.0000 BFGS: 475 13:47:39 -856.774299 0.0000 BFGS: 476 13:47:39 -856.774299 0.0000 BFGS: 477 13:47:39 -856.774299 0.0000 BFGS: 478 13:47:39 -856.774299 0.0000 Minimization converged after 478 steps. Maximum force component: 5.271934216100785e-09 eV/Angstrom Maximum stress component: 2.633350788079318e-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 5.14232915e-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 5.14232915e-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] [1.00000000e+00 1.36870249e-16 8.13108192e-01] [2.50000000e-01 2.50000000e-01 6.31081920e-02] [1.00000000e+00 5.00000000e-01 3.13108192e-01] [2.50000000e-01 7.50000000e-01 5.63108192e-01] [5.00000000e-01 1.36870249e-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 6.31081920e-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([7.091147715366806, 9.20399575603855, 3.7467089109944367]) forces = [[ 7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 5.27193422e-09 -9.09183729e-10] [ 7.77629626e-10 5.27193422e-09 -9.09183729e-10] [-7.77629626e-10 -5.27193422e-09 -9.09183729e-10] [ 5.59392921e-30 0.00000000e+00 -1.17855535e-09] [-5.59392921e-30 0.00000000e+00 -1.17855535e-09] [ 0.00000000e+00 7.26067242e-30 -1.17855535e-09] [ 0.00000000e+00 -7.26067242e-30 -1.17855535e-09] [ 0.00000000e+00 5.44550432e-30 -1.17855535e-09] [ 0.00000000e+00 7.26067242e-30 -1.17855535e-09] [-2.79696460e-30 0.00000000e+00 -1.17855535e-09] [ 0.00000000e+00 0.00000000e+00 -1.17855535e-09] [ 2.93339468e-10 6.79093040e-10 1.49846167e-09] [-2.93339468e-10 -6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 -6.79093040e-10 1.49846167e-09] [-2.93339468e-10 6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 6.79093040e-10 1.49846167e-09] [-2.93339468e-10 -6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 -6.79093040e-10 1.49846167e-09] [-2.93339468e-10 6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 6.79093040e-10 1.49846167e-09] [-2.93339468e-10 -6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 -6.79093040e-10 1.49846167e-09] [-2.93339468e-10 6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 6.79093040e-10 1.49846167e-09] [-2.93339468e-10 -6.79093040e-10 1.49846167e-09] [ 2.93339468e-10 -6.79093040e-10 1.49846167e-09] [-2.93339468e-10 6.79093040e-10 1.49846167e-09]] stress = [-2.63335079e-10 -1.47013733e-10 -1.72403496e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -21.419357470493757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0