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 14:55:00 -365.407498 9.026615 BFGS: 1 14:55:00 -369.273041 9.518332 BFGS: 2 14:55:00 -370.612902 9.505384 BFGS: 3 14:55:00 -371.879359 9.456310 BFGS: 4 14:55:00 -373.132245 9.408825 BFGS: 5 14:55:00 -374.385779 9.370446 BFGS: 6 14:55:00 -375.644269 9.336551 BFGS: 7 14:55:00 -376.906915 9.308254 BFGS: 8 14:55:00 -378.170676 9.285300 BFGS: 9 14:55:00 -379.435305 9.257987 BFGS: 10 14:55:00 -380.704212 9.233849 BFGS: 11 14:55:00 -381.980178 9.213141 BFGS: 12 14:55:00 -383.267934 9.204957 BFGS: 13 14:55:00 -384.572159 9.199610 BFGS: 14 14:55:00 -385.901787 9.209720 BFGS: 15 14:55:00 -387.089408 9.225140 BFGS: 16 14:55:00 -388.484040 9.245085 BFGS: 17 14:55:00 -389.912116 9.285110 BFGS: 18 14:55:00 -391.408373 9.345936 BFGS: 19 14:55:01 -392.984205 9.429933 BFGS: 20 14:55:01 -394.654863 9.537963 BFGS: 21 14:55:01 -396.429483 9.669047 BFGS: 22 14:55:01 -398.312108 9.821331 BFGS: 23 14:55:01 -400.303479 9.992921 BFGS: 24 14:55:01 -402.402879 10.187066 BFGS: 25 14:55:01 -404.605641 10.395208 BFGS: 26 14:55:01 -406.908261 10.613206 BFGS: 27 14:55:01 -409.305038 10.842219 BFGS: 28 14:55:01 -411.787514 11.078881 BFGS: 29 14:55:01 -414.347658 11.321527 BFGS: 30 14:55:01 -416.971109 11.568997 BFGS: 31 14:55:01 -419.646044 11.812881 BFGS: 32 14:55:01 -422.360074 12.053366 BFGS: 33 14:55:01 -425.100968 12.288070 BFGS: 34 14:55:01 -427.856910 12.514922 BFGS: 35 14:55:01 -430.617948 12.732460 BFGS: 36 14:55:01 -433.372302 12.938756 BFGS: 37 14:55:01 -436.110885 13.132591 BFGS: 38 14:55:01 -438.828155 13.314973 BFGS: 39 14:55:01 -441.516499 13.486071 BFGS: 40 14:55:01 -444.166573 13.640071 BFGS: 41 14:55:01 -446.775668 13.784542 BFGS: 42 14:55:01 -449.338938 13.915812 BFGS: 43 14:55:02 -451.855119 14.032550 BFGS: 44 14:55:02 -454.328344 14.133981 BFGS: 45 14:55:02 -456.756753 14.224555 BFGS: 46 14:55:02 -459.141317 14.308027 BFGS: 47 14:55:02 -461.485371 14.380766 BFGS: 48 14:55:02 -463.785331 14.444391 BFGS: 49 14:55:02 -466.054156 14.504997 BFGS: 50 14:55:02 -468.286966 14.556671 BFGS: 51 14:55:02 -470.473880 14.600504 BFGS: 52 14:55:02 -472.623893 14.639108 BFGS: 53 14:55:03 -474.738901 14.677714 BFGS: 54 14:55:03 -476.819049 14.714302 BFGS: 55 14:55:03 -478.864038 14.748118 BFGS: 56 14:55:03 -480.879536 14.773417 BFGS: 57 14:55:03 -482.853736 14.801324 BFGS: 58 14:55:03 -484.813690 14.822980 BFGS: 59 14:55:03 -486.727204 14.848299 BFGS: 60 14:55:03 -488.598281 14.864014 BFGS: 61 14:55:03 -490.447865 14.881081 BFGS: 62 14:55:03 -492.247489 14.896117 BFGS: 63 14:55:03 -494.023760 14.913393 BFGS: 64 14:55:03 -495.747872 14.929386 BFGS: 65 14:55:03 -497.452677 14.955447 BFGS: 66 14:55:04 -499.129715 14.975372 BFGS: 67 14:55:04 -500.751923 14.993823 BFGS: 68 14:55:04 -502.363896 15.017407 BFGS: 69 14:55:04 -503.925206 15.039271 BFGS: 70 14:55:04 -505.471284 15.064640 BFGS: 71 14:55:04 -506.971204 15.098125 BFGS: 72 14:55:05 -508.510620 15.130119 BFGS: 73 14:55:05 -511.149013 15.222495 BFGS: 74 14:55:05 -512.633912 15.244649 BFGS: 75 14:55:05 -514.017220 15.270924 BFGS: 76 14:55:06 -515.411788 15.300723 BFGS: 77 14:55:06 -516.768570 15.332512 BFGS: 78 14:55:06 -518.125111 15.373440 BFGS: 79 14:55:06 -519.545214 15.416366 BFGS: 80 14:55:07 -520.989416 15.445002 BFGS: 81 14:55:07 -522.942200 15.462818 BFGS: 82 14:55:07 -524.282429 15.493122 BFGS: 83 14:55:07 -525.633166 15.529323 BFGS: 84 14:55:07 -526.988302 15.561014 BFGS: 85 14:55:08 -528.360266 15.591833 BFGS: 86 14:55:08 -529.761035 15.620418 BFGS: 87 14:55:08 -531.216439 15.645601 BFGS: 88 14:55:08 -532.729707 15.664467 BFGS: 89 14:55:08 -534.720395 15.660020 BFGS: 90 14:55:09 -536.294461 15.665822 BFGS: 91 14:55:09 -537.847227 15.666400 BFGS: 92 14:55:09 -539.383562 15.668264 BFGS: 93 14:55:09 -540.912016 15.672124 BFGS: 94 14:55:10 -542.466567 15.667422 BFGS: 95 14:55:10 -544.071525 15.657173 BFGS: 96 14:55:10 -545.772997 15.620301 BFGS: 97 14:55:10 -547.619928 15.548235 BFGS: 98 14:55:10 -549.466813 15.442191 BFGS: 99 14:55:10 -551.199168 15.305875 BFGS: 100 14:55:10 -552.860746 15.156659 BFGS: 101 14:55:11 -554.474810 14.998408 BFGS: 102 14:55:11 -556.050999 14.834403 BFGS: 103 14:55:11 -557.590038 14.664711 BFGS: 104 14:55:11 -559.092404 14.489640 BFGS: 105 14:55:11 -560.559194 14.321693 BFGS: 106 14:55:12 -561.991044 14.134834 BFGS: 107 14:55:12 -563.390569 13.945550 BFGS: 108 14:55:12 -564.756907 13.753500 BFGS: 109 14:55:12 -566.089377 13.559093 BFGS: 110 14:55:12 -567.392508 13.362913 BFGS: 111 14:55:12 -568.668206 13.169611 BFGS: 112 14:55:13 -569.916280 12.971630 BFGS: 113 14:55:13 -571.143198 12.780666 BFGS: 114 14:55:13 -572.347462 12.585590 BFGS: 115 14:55:13 -573.541694 12.394676 BFGS: 116 14:55:13 -574.729691 12.207942 BFGS: 117 14:55:14 -575.916789 12.036539 BFGS: 118 14:55:14 -577.105869 11.858575 BFGS: 119 14:55:14 -578.304929 11.700806 BFGS: 120 14:55:14 -579.513854 11.534676 BFGS: 121 14:55:14 -580.731395 11.372098 BFGS: 122 14:55:15 -581.997254 11.223389 BFGS: 123 14:55:15 -583.307189 11.107072 BFGS: 124 14:55:15 -584.605647 11.031563 BFGS: 125 14:55:15 -585.889793 10.994630 BFGS: 126 14:55:15 -587.160981 10.989593 BFGS: 127 14:55:16 -588.423287 11.011189 BFGS: 128 14:55:16 -589.680144 11.055332 BFGS: 129 14:55:16 -590.939662 11.118285 BFGS: 130 14:55:16 -592.201126 11.198253 BFGS: 131 14:55:17 -593.470036 11.284685 BFGS: 132 14:55:17 -594.749318 11.378875 BFGS: 133 14:55:17 -596.043518 11.478120 BFGS: 134 14:55:17 -597.356264 11.597339 BFGS: 135 14:55:18 -598.690885 11.702763 BFGS: 136 14:55:18 -600.051755 11.811815 BFGS: 137 14:55:18 -601.443369 11.921871 BFGS: 138 14:55:18 -602.867027 12.032389 BFGS: 139 14:55:19 -604.326209 12.142800 BFGS: 140 14:55:19 -605.824260 12.252707 BFGS: 141 14:55:19 -607.364807 12.361696 BFGS: 142 14:55:19 -608.951546 12.469400 BFGS: 143 14:55:20 -610.588421 12.575450 BFGS: 144 14:55:20 -612.279539 12.679480 BFGS: 145 14:55:20 -614.029226 12.788808 BFGS: 146 14:55:20 -615.841830 12.889517 BFGS: 147 14:55:20 -617.720901 12.987663 BFGS: 148 14:55:21 -619.671782 13.086091 BFGS: 149 14:55:21 -621.700461 13.174492 BFGS: 150 14:55:21 -623.808943 13.258143 BFGS: 151 14:55:21 -626.001278 13.353821 BFGS: 152 14:55:22 -628.272721 13.436978 BFGS: 153 14:55:22 -630.631492 13.503957 BFGS: 154 14:55:22 -633.076385 13.559382 BFGS: 155 14:55:22 -635.597701 13.605289 BFGS: 156 14:55:22 -638.190557 13.647332 BFGS: 157 14:55:22 -640.842810 13.665859 BFGS: 158 14:55:23 -643.493939 13.675150 BFGS: 159 14:55:23 -646.075286 13.683208 BFGS: 160 14:55:23 -648.526028 13.691311 BFGS: 161 14:55:23 -650.794453 13.689991 BFGS: 162 14:55:23 -652.850080 13.680949 BFGS: 163 14:55:23 -654.686767 13.667365 BFGS: 164 14:55:23 -656.310301 13.648884 BFGS: 165 14:55:23 -657.744861 13.629180 BFGS: 166 14:55:23 -659.020516 13.601019 BFGS: 167 14:55:23 -660.166417 13.568567 BFGS: 168 14:55:23 -661.208751 13.531904 BFGS: 169 14:55:23 -662.169726 13.496102 BFGS: 170 14:55:24 -663.066169 13.460011 BFGS: 171 14:55:24 -663.910690 13.410979 BFGS: 172 14:55:24 -664.714010 13.362465 BFGS: 173 14:55:24 -665.484073 13.306160 BFGS: 174 14:55:24 -666.226700 13.246691 BFGS: 175 14:55:24 -666.946516 13.183911 BFGS: 176 14:55:24 -667.647111 13.118098 BFGS: 177 14:55:24 -668.331291 13.049116 BFGS: 178 14:55:24 -669.001294 12.976981 BFGS: 179 14:55:24 -669.658902 12.921473 BFGS: 180 14:55:24 -670.305888 12.848982 BFGS: 181 14:55:24 -670.943415 12.769149 BFGS: 182 14:55:25 -671.572004 12.684938 BFGS: 183 14:55:25 -672.192302 12.597147 BFGS: 184 14:55:25 -672.804815 12.506151 BFGS: 185 14:55:25 -673.409967 12.411415 BFGS: 186 14:55:25 -674.008097 12.313303 BFGS: 187 14:55:25 -674.599593 12.215505 BFGS: 188 14:55:25 -675.184679 12.112775 BFGS: 189 14:55:25 -675.763411 12.002612 BFGS: 190 14:55:25 -676.335766 11.889519 BFGS: 191 14:55:25 -676.901757 11.771021 BFGS: 192 14:55:26 -677.461411 11.649252 BFGS: 193 14:55:26 -678.014662 11.521898 BFGS: 194 14:55:26 -678.561466 11.390964 BFGS: 195 14:55:26 -679.101699 11.254125 BFGS: 196 14:55:27 -679.635313 11.117562 BFGS: 197 14:55:27 -680.162181 10.970954 BFGS: 198 14:55:27 -680.682070 10.819663 BFGS: 199 14:55:27 -681.194787 10.662383 BFGS: 200 14:55:28 -681.700138 10.499935 BFGS: 201 14:55:28 -682.197885 10.331051 BFGS: 202 14:55:28 -682.687797 10.156687 BFGS: 203 14:55:29 -683.169601 9.975401 BFGS: 204 14:55:29 -683.643036 9.788346 BFGS: 205 14:55:29 -684.107795 9.593822 BFGS: 206 14:55:29 -684.563876 9.400632 BFGS: 207 14:55:30 -685.011257 9.213345 BFGS: 208 14:55:30 -685.449355 8.998644 BFGS: 209 14:55:30 -685.877532 8.775966 BFGS: 210 14:55:30 -686.295406 8.548029 BFGS: 211 14:55:31 -686.702682 8.308915 BFGS: 212 14:55:31 -687.098899 8.061799 BFGS: 213 14:55:31 -687.483582 7.806226 BFGS: 214 14:55:32 -687.856331 7.541730 BFGS: 215 14:55:32 -688.217062 7.284867 BFGS: 216 14:55:32 -688.565332 7.000977 BFGS: 217 14:55:32 -688.900253 6.709375 BFGS: 218 14:55:33 -689.221388 6.406373 BFGS: 219 14:55:33 -689.528267 6.095113 BFGS: 220 14:55:33 -689.820329 5.770787 BFGS: 221 14:55:33 -690.097072 5.438688 BFGS: 222 14:55:34 -690.357880 5.091344 BFGS: 223 14:55:34 -690.602224 4.737515 BFGS: 224 14:55:34 -690.829423 4.365046 BFGS: 225 14:55:34 -691.038926 3.988923 BFGS: 226 14:55:34 -691.229979 3.602859 BFGS: 227 14:55:35 -691.402643 3.208395 BFGS: 228 14:55:35 -691.555683 2.783765 BFGS: 229 14:55:35 -691.688430 2.364403 BFGS: 230 14:55:35 -691.799767 1.895083 BFGS: 231 14:55:35 -691.889079 1.454258 BFGS: 232 14:55:36 -691.955484 0.945711 BFGS: 233 14:55:36 -691.998911 0.559337 BFGS: 234 14:55:36 -692.023503 0.423284 BFGS: 235 14:55:36 -692.051296 0.381565 BFGS: 236 14:55:37 -692.171070 0.603825 BFGS: 237 14:55:37 -692.650834 1.344500 BFGS: 238 14:55:37 -694.492602 2.499530 BFGS: 239 14:55:37 -698.022675 4.127794 BFGS: 240 14:55:37 -702.150517 5.972879 BFGS: 241 14:55:38 -706.410166 10.362137 BFGS: 242 14:55:38 -710.333909 15.361584 BFGS: 243 14:55:38 -712.926450 19.842170 BFGS: 244 14:55:38 -717.520016 22.557631 BFGS: 245 14:55:38 -720.428848 25.104446 BFGS: 246 14:55:39 -728.176926 21.869401 BFGS: 247 14:55:39 -735.193553 21.274484 BFGS: 248 14:55:39 -744.989929 20.529333 BFGS: 249 14:55:39 -756.012919 19.328206 BFGS: 250 14:55:40 -766.073185 17.606891 BFGS: 251 14:55:40 -773.760982 15.966422 BFGS: 252 14:55:40 -779.407709 14.687623 BFGS: 253 14:55:40 -783.632014 14.441864 BFGS: 254 14:55:41 -786.926086 14.472009 BFGS: 255 14:55:41 -789.596741 14.439889 BFGS: 256 14:55:41 -791.828602 14.383021 BFGS: 257 14:55:42 -793.767584 14.290207 BFGS: 258 14:55:42 -795.477178 14.185734 BFGS: 259 14:55:42 -797.019888 14.059039 BFGS: 260 14:55:42 -798.428831 13.922655 BFGS: 261 14:55:42 -799.734596 13.773443 BFGS: 262 14:55:43 -800.954415 13.616938 BFGS: 263 14:55:43 -802.104450 13.451183 BFGS: 264 14:55:43 -803.195341 13.279366 BFGS: 265 14:55:43 -804.235449 13.101269 BFGS: 266 14:55:44 -805.233819 12.916082 BFGS: 267 14:55:44 -806.192180 12.729405 BFGS: 268 14:55:44 -807.120367 12.532485 BFGS: 269 14:55:44 -808.014992 12.337536 BFGS: 270 14:55:45 -808.885145 12.132177 BFGS: 271 14:55:45 -809.727997 11.930811 BFGS: 272 14:55:45 -810.549823 11.718081 BFGS: 273 14:55:46 -811.349316 11.510266 BFGS: 274 14:55:46 -812.132526 11.289736 BFGS: 275 14:55:46 -812.895364 11.074564 BFGS: 276 14:55:47 -813.642617 10.851170 BFGS: 277 14:55:47 -814.372823 10.629401 BFGS: 278 14:55:47 -815.089605 10.406535 BFGS: 279 14:55:47 -815.789905 10.184183 BFGS: 280 14:55:48 -816.480340 9.950180 BFGS: 281 14:55:48 -817.155130 9.722424 BFGS: 282 14:55:48 -817.820202 9.483733 BFGS: 283 14:55:48 -818.471090 9.252284 BFGS: 284 14:55:48 -819.112381 9.010893 BFGS: 285 14:55:48 -819.740473 8.777553 BFGS: 286 14:55:48 -820.359835 8.532934 BFGS: 287 14:55:48 -820.966264 8.295855 BFGS: 288 14:55:48 -821.564643 8.065290 BFGS: 289 14:55:49 -822.150230 7.969668 BFGS: 290 14:55:49 -822.729265 7.861654 BFGS: 291 14:55:49 -823.293482 7.747804 BFGS: 292 14:55:49 -823.851799 7.635122 BFGS: 293 14:55:49 -824.396192 7.520417 BFGS: 294 14:55:50 -824.934497 7.403557 BFGS: 295 14:55:50 -825.458947 7.284801 BFGS: 296 14:55:50 -825.977381 7.164148 BFGS: 297 14:55:50 -826.482116 7.033439 BFGS: 298 14:55:50 -826.981125 6.909593 BFGS: 299 14:55:51 -827.466305 6.774250 BFGS: 300 14:55:51 -827.945628 6.647059 BFGS: 301 14:55:51 -828.411405 6.507741 BFGS: 302 14:55:52 -828.870971 6.377148 BFGS: 303 14:55:52 -829.317469 6.234544 BFGS: 304 14:55:52 -829.757256 6.100524 BFGS: 305 14:55:52 -830.184562 5.955231 BFGS: 306 14:55:52 -830.604768 5.828204 BFGS: 307 14:55:52 -831.013762 5.680644 BFGS: 308 14:55:53 -831.414695 5.540833 BFGS: 309 14:55:53 -831.804483 5.391423 BFGS: 310 14:55:53 -832.186189 5.248748 BFGS: 311 14:55:53 -832.557313 5.118266 BFGS: 312 14:55:53 -832.920776 4.972162 BFGS: 313 14:55:53 -833.273683 4.829642 BFGS: 314 14:55:53 -833.618974 4.699167 BFGS: 315 14:55:53 -833.954419 4.546542 BFGS: 316 14:55:53 -834.282248 4.400109 BFGS: 317 14:55:54 -834.600629 4.244321 BFGS: 318 14:55:54 -834.910643 4.095581 BFGS: 319 14:55:54 -835.211766 3.942648 BFGS: 320 14:55:54 -835.505127 3.793095 BFGS: 321 14:55:54 -835.790010 3.656781 BFGS: 322 14:55:54 -836.067513 3.506165 BFGS: 323 14:55:55 -836.336986 3.350803 BFGS: 324 14:55:55 -836.599190 3.200298 BFGS: 325 14:55:55 -836.853464 3.045330 BFGS: 326 14:55:55 -837.101358 2.905303 BFGS: 327 14:55:55 -837.341550 2.751388 BFGS: 328 14:55:55 -837.575465 2.602132 BFGS: 329 14:55:55 -837.801984 2.448467 BFGS: 330 14:55:55 -838.022667 2.300849 BFGS: 331 14:55:55 -838.236348 2.268357 BFGS: 332 14:55:55 -838.444625 2.478827 BFGS: 333 14:55:55 -838.646268 2.675502 BFGS: 334 14:55:55 -838.842967 2.880249 BFGS: 335 14:55:55 -839.033394 3.069594 BFGS: 336 14:55:55 -839.219332 3.268225 BFGS: 337 14:55:55 -839.399373 3.450000 BFGS: 338 14:55:55 -839.575351 3.638503 BFGS: 339 14:55:56 -839.746161 3.817067 BFGS: 340 14:55:56 -839.913152 3.995239 BFGS: 341 14:55:56 -840.075419 4.164305 BFGS: 342 14:55:56 -840.234429 4.339676 BFGS: 343 14:55:56 -840.388893 4.508829 BFGS: 344 14:55:56 -840.540230 4.673403 BFGS: 345 14:55:56 -840.687699 4.826341 BFGS: 346 14:55:56 -840.832259 4.983671 BFGS: 347 14:55:56 -840.973254 5.128212 BFGS: 348 14:55:56 -841.111642 5.276461 BFGS: 349 14:55:56 -841.246867 5.412659 BFGS: 350 14:55:56 -841.379758 5.551422 BFGS: 351 14:55:56 -841.509871 5.679047 BFGS: 352 14:55:56 -841.638001 5.807644 BFGS: 353 14:55:56 -841.763901 5.931898 BFGS: 354 14:55:56 -841.887665 6.049064 BFGS: 355 14:55:57 -842.009634 6.160782 BFGS: 356 14:55:57 -842.129943 6.276697 BFGS: 357 14:55:57 -842.248656 6.378890 BFGS: 358 14:55:57 -842.365910 6.476255 BFGS: 359 14:55:57 -842.481835 6.566667 BFGS: 360 14:55:57 -842.596685 6.653900 BFGS: 361 14:55:57 -842.710521 6.742445 BFGS: 362 14:55:57 -842.823113 6.824128 BFGS: 363 14:55:57 -842.935026 6.894856 BFGS: 364 14:55:57 -843.046175 6.965907 BFGS: 365 14:55:57 -843.156690 7.027811 BFGS: 366 14:55:57 -843.266823 7.090445 BFGS: 367 14:55:57 -843.376484 7.142881 BFGS: 368 14:55:57 -843.485803 7.189029 BFGS: 369 14:55:57 -843.595031 7.232062 BFGS: 370 14:55:57 -843.704095 7.266854 BFGS: 371 14:55:57 -843.813515 7.300827 BFGS: 372 14:55:58 -843.922666 7.317849 BFGS: 373 14:55:58 -844.032756 7.342043 BFGS: 374 14:55:58 -844.142758 7.352030 BFGS: 375 14:55:58 -844.253871 7.364817 BFGS: 376 14:55:58 -844.365666 7.365571 BFGS: 377 14:55:58 -844.478120 7.364431 BFGS: 378 14:55:58 -844.591503 7.350108 BFGS: 379 14:55:58 -844.706855 7.340225 BFGS: 380 14:55:58 -844.823503 7.311168 BFGS: 381 14:55:58 -844.942929 7.293541 BFGS: 382 14:55:58 -845.064269 7.248935 BFGS: 383 14:55:58 -845.189535 7.222710 BFGS: 384 14:55:58 -845.317445 7.171461 BFGS: 385 14:55:58 -845.450307 7.114752 BFGS: 386 14:55:58 -845.588248 7.037919 BFGS: 387 14:55:58 -845.733723 6.960548 BFGS: 388 14:55:58 -845.885919 6.864599 BFGS: 389 14:55:58 -846.049557 6.759167 BFGS: 390 14:55:58 -846.224130 6.628813 BFGS: 391 14:55:58 -846.417279 6.493003 BFGS: 392 14:55:58 -846.621686 6.330394 BFGS: 393 14:55:59 -846.821980 6.177626 BFGS: 394 14:55:59 -847.021898 6.017674 BFGS: 395 14:55:59 -847.223581 5.868384 BFGS: 396 14:55:59 -847.428596 5.716929 BFGS: 397 14:55:59 -847.636798 5.576906 BFGS: 398 14:55:59 -847.847874 5.438679 BFGS: 399 14:55:59 -848.060999 5.319603 BFGS: 400 14:55:59 -848.274451 5.203132 BFGS: 401 14:55:59 -848.486435 5.091491 BFGS: 402 14:55:59 -848.697351 4.983541 BFGS: 403 14:55:59 -848.906743 4.883386 BFGS: 404 14:55:59 -849.114624 4.787772 BFGS: 405 14:55:59 -849.321009 4.697696 BFGS: 406 14:55:59 -849.526088 4.611276 BFGS: 407 14:55:59 -849.729980 4.528606 BFGS: 408 14:55:59 -849.932836 4.448547 BFGS: 409 14:55:59 -850.134733 4.370861 BFGS: 410 14:55:59 -850.335736 4.294823 BFGS: 411 14:56:00 -850.535856 4.220104 BFGS: 412 14:56:00 -850.735152 4.149798 BFGS: 413 14:56:00 -850.934445 4.083419 BFGS: 414 14:56:00 -851.131762 4.088537 BFGS: 415 14:56:00 -851.328236 4.112965 BFGS: 416 14:56:00 -851.522866 4.131204 BFGS: 417 14:56:00 -851.716497 4.141345 BFGS: 418 14:56:00 -851.908324 4.144840 BFGS: 419 14:56:00 -852.098990 4.141831 BFGS: 420 14:56:00 -852.288318 4.132030 BFGS: 421 14:56:00 -852.476254 4.115894 BFGS: 422 14:56:00 -852.663092 4.095277 BFGS: 423 14:56:00 -852.847851 4.065560 BFGS: 424 14:56:00 -853.029794 4.031572 BFGS: 425 14:56:00 -853.209921 3.989843 BFGS: 426 14:56:00 -853.387021 3.945045 BFGS: 427 14:56:00 -853.562130 3.893850 BFGS: 428 14:56:00 -853.734999 3.837502 BFGS: 429 14:56:01 -853.905525 3.774745 BFGS: 430 14:56:01 -854.072240 3.707909 BFGS: 431 14:56:01 -854.236548 3.633356 BFGS: 432 14:56:01 -854.397873 3.553990 BFGS: 433 14:56:01 -854.556216 3.466483 BFGS: 434 14:56:01 -854.710831 3.374317 BFGS: 435 14:56:01 -854.862538 3.275045 BFGS: 436 14:56:01 -855.011503 3.168924 BFGS: 437 14:56:01 -855.155638 3.058292 BFGS: 438 14:56:01 -855.296171 2.937665 BFGS: 439 14:56:01 -855.432918 2.809991 BFGS: 440 14:56:01 -855.565728 2.673289 BFGS: 441 14:56:01 -855.694472 2.527451 BFGS: 442 14:56:01 -855.818790 2.370596 BFGS: 443 14:56:01 -855.938751 2.229828 BFGS: 444 14:56:01 -856.054187 2.086385 BFGS: 445 14:56:01 -856.164933 1.927476 BFGS: 446 14:56:01 -856.270830 1.749689 BFGS: 447 14:56:01 -856.371698 1.546338 BFGS: 448 14:56:02 -856.467337 1.305205 BFGS: 449 14:56:02 -856.557428 0.996897 BFGS: 450 14:56:02 -856.639145 0.701147 BFGS: 451 14:56:02 -856.672391 0.750325 BFGS: 452 14:56:02 -856.714828 0.680999 BFGS: 453 14:56:02 -856.740560 0.562171 BFGS: 454 14:56:02 -856.757506 0.415683 BFGS: 455 14:56:02 -856.767440 0.246314 BFGS: 456 14:56:02 -856.771160 0.115021 BFGS: 457 14:56:02 -856.772282 0.104264 BFGS: 458 14:56:02 -856.773594 0.098461 BFGS: 459 14:56:02 -856.773936 0.079832 BFGS: 460 14:56:02 -856.774088 0.056541 BFGS: 461 14:56:02 -856.774184 0.036135 BFGS: 462 14:56:02 -856.774241 0.022764 BFGS: 463 14:56:02 -856.774262 0.017523 BFGS: 464 14:56:02 -856.774273 0.014174 BFGS: 465 14:56:02 -856.774282 0.011545 BFGS: 466 14:56:02 -856.774288 0.011412 BFGS: 467 14:56:02 -856.774291 0.009184 BFGS: 468 14:56:02 -856.774295 0.005504 BFGS: 469 14:56:03 -856.774297 0.002894 BFGS: 470 14:56:03 -856.774299 0.001124 BFGS: 471 14:56:03 -856.774299 0.000334 BFGS: 472 14:56:03 -856.774299 0.000055 BFGS: 473 14:56:03 -856.774299 0.000003 BFGS: 474 14:56:03 -856.774299 0.000001 BFGS: 475 14:56:03 -856.774299 0.000000 BFGS: 476 14:56:03 -856.774299 0.000000 BFGS: 477 14:56:03 -856.774299 0.000000 BFGS: 478 14:56:03 -856.774299 0.000000 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