element(s): ['O', 'Ta'] AFLOW prototype label: A3B2_mC20_12_3i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0135', '0.23730803', '0.94092479', '141.9219', '0.4181232', '0.55634102', '0.96797219', '0.15398335', '0.73430984', '0.20797439', '0.68091592', '0.84430326', '0.30304193', '0.64339406'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0.4181232 0. 0.55634102] [0.96797219 0. 0.15398335] [0.73430984 0. 0.20797439] [0.68091592 0. 0.84430326] [0.30304193 0. 0.64339406]] spacegroup = 12 cell = [[12.0135, 0, 0], [0, 2.8509, 0], [-8.8980214281663, 0, 6.9714495697734]] ========================================= Step Time Energy fmax BFGS: 0 17:39:34 -138.540769 5.461057 BFGS: 1 17:39:34 -141.412524 5.127213 BFGS: 2 17:39:35 -143.782579 4.812575 BFGS: 3 17:39:35 -145.803007 4.462749 BFGS: 4 17:39:35 -147.574801 4.077524 BFGS: 5 17:39:35 -149.158815 3.697099 BFGS: 6 17:39:36 -150.584002 3.290319 BFGS: 7 17:39:36 -151.870387 2.840308 BFGS: 8 17:39:36 -153.033152 2.352241 BFGS: 9 17:39:37 -154.082868 2.366816 BFGS: 10 17:39:37 -155.008009 2.376461 BFGS: 11 17:39:37 -155.741432 2.370372 BFGS: 12 17:39:37 -156.339715 2.352217 BFGS: 13 17:39:37 -156.842608 2.326248 BFGS: 14 17:39:37 -157.270484 2.293753 BFGS: 15 17:39:37 -157.528670 2.338987 BFGS: 16 17:39:38 -157.844854 2.458907 BFGS: 17 17:39:38 -158.147807 2.195162 BFGS: 18 17:39:38 -158.415671 2.137083 BFGS: 19 17:39:38 -158.658945 2.102830 BFGS: 20 17:39:38 -158.883914 2.072667 BFGS: 21 17:39:39 -159.095010 2.044681 BFGS: 22 17:39:39 -159.295114 2.017556 BFGS: 23 17:39:39 -159.486138 1.990391 BFGS: 24 17:39:40 -159.669389 1.962606 BFGS: 25 17:39:40 -159.845795 1.933845 BFGS: 26 17:39:41 -160.016048 1.903915 BFGS: 27 17:39:41 -160.180689 1.872734 BFGS: 28 17:39:41 -160.340153 1.840295 BFGS: 29 17:39:42 -160.494804 1.806634 BFGS: 30 17:39:42 -160.644951 1.771815 BFGS: 31 17:39:42 -160.790854 1.735910 BFGS: 32 17:39:43 -160.932738 1.698997 BFGS: 33 17:39:44 -161.070791 1.661150 BFGS: 34 17:39:44 -161.205175 1.622437 BFGS: 35 17:39:44 -161.336024 1.582918 BFGS: 36 17:39:44 -161.463448 1.542648 BFGS: 37 17:39:45 -161.587542 1.501674 BFGS: 38 17:39:45 -161.708380 1.460039 BFGS: 39 17:39:45 -161.826025 1.417780 BFGS: 40 17:39:45 -161.940526 1.374931 BFGS: 41 17:39:46 -162.051923 1.331524 BFGS: 42 17:39:46 -162.160249 1.287590 BFGS: 43 17:39:47 -162.265529 1.243156 BFGS: 44 17:39:47 -162.367781 1.198252 BFGS: 45 17:39:48 -162.467022 1.152908 BFGS: 46 17:39:49 -162.563262 1.107151 BFGS: 47 17:39:49 -162.656510 1.061012 BFGS: 48 17:39:50 -162.746771 1.014521 BFGS: 49 17:39:50 -162.834050 0.967711 BFGS: 50 17:39:51 -162.918347 0.920614 BFGS: 51 17:39:51 -162.999664 0.873265 BFGS: 52 17:39:51 -163.078000 0.825702 BFGS: 53 17:39:51 -163.153354 0.777962 BFGS: 54 17:39:52 -163.225721 0.730088 BFGS: 55 17:39:52 -163.295100 0.682124 BFGS: 56 17:39:53 -163.361487 0.634121 BFGS: 57 17:39:53 -163.424877 0.586137 BFGS: 58 17:39:53 -163.485267 0.538247 BFGS: 59 17:39:54 -163.542654 0.490552 BFGS: 60 17:39:54 -163.602139 1.380293 BFGS: 61 17:39:54 -163.657359 1.857152 BFGS: 62 17:39:54 -163.706494 2.003181 BFGS: 63 17:39:55 -163.754691 2.237308 BFGS: 64 17:39:55 -163.802573 2.541214 BFGS: 65 17:39:55 -163.853167 2.974728 BFGS: 66 17:39:55 -163.918072 3.730076 BFGS: 67 17:39:55 -164.032524 5.041091 BFGS: 68 17:39:55 -164.110572 5.459404 BFGS: 69 17:39:55 -164.202500 5.712855 BFGS: 70 17:39:55 -164.296622 5.561754 BFGS: 71 17:39:56 -164.392341 4.837045 BFGS: 72 17:39:56 -164.481381 3.387795 BFGS: 73 17:39:56 -164.567206 1.842617 BFGS: 74 17:39:56 -164.683226 1.223232 BFGS: 75 17:39:56 -164.836778 1.617735 BFGS: 76 17:39:56 -164.996779 1.881741 BFGS: 77 17:39:56 -165.165210 2.079843 BFGS: 78 17:39:56 -165.340941 2.244545 BFGS: 79 17:39:57 -165.523406 2.387653 BFGS: 80 17:39:57 -165.712744 2.515018 BFGS: 81 17:39:58 -165.904882 2.621989 BFGS: 82 17:39:58 -166.095298 2.687496 BFGS: 83 17:39:58 -166.284877 2.690045 BFGS: 84 17:39:58 -166.479539 2.615101 BFGS: 85 17:39:58 -166.685862 2.482346 BFGS: 86 17:39:58 -166.920217 2.833911 BFGS: 87 17:39:58 -167.296264 2.907317 BFGS: 88 17:39:58 -167.771727 2.688150 BFGS: 89 17:39:58 -168.261923 2.682988 BFGS: 90 17:39:58 -168.729552 2.790645 BFGS: 91 17:39:58 -169.170627 2.742714 BFGS: 92 17:39:58 -169.595256 2.529603 BFGS: 93 17:39:58 -170.021206 2.070763 BFGS: 94 17:39:58 -170.373886 1.547885 BFGS: 95 17:39:58 -170.678795 1.292980 BFGS: 96 17:39:58 -170.852363 1.218620 BFGS: 97 17:39:58 -170.993045 1.162527 BFGS: 98 17:39:58 -171.112481 1.202356 BFGS: 99 17:39:58 -171.213658 1.240995 BFGS: 100 17:39:58 -171.303142 1.251122 BFGS: 101 17:39:58 -171.388407 1.227065 BFGS: 102 17:39:58 -171.472253 1.170860 BFGS: 103 17:39:58 -171.549246 1.089060 BFGS: 104 17:39:58 -171.618092 0.985635 BFGS: 105 17:39:58 -171.676412 1.049433 BFGS: 106 17:39:58 -171.722115 1.196324 BFGS: 107 17:39:58 -171.754214 1.335629 BFGS: 108 17:39:58 -171.773532 1.436575 BFGS: 109 17:39:58 -171.784066 1.426033 BFGS: 110 17:39:58 -171.805386 1.332615 BFGS: 111 17:39:58 -171.819920 1.224015 BFGS: 112 17:39:59 -171.838814 1.062057 BFGS: 113 17:39:59 -171.852438 0.951839 BFGS: 114 17:39:59 -171.864488 0.928265 BFGS: 115 17:39:59 -171.873159 0.907185 BFGS: 116 17:39:59 -171.879457 0.927012 BFGS: 117 17:39:59 -171.885870 0.936740 BFGS: 118 17:39:59 -171.890503 0.913736 BFGS: 119 17:39:59 -171.894645 0.872433 BFGS: 120 17:39:59 -171.896112 0.867657 BFGS: 121 17:39:59 -171.899817 0.888846 BFGS: 122 17:39:59 -171.902445 0.933585 BFGS: 123 17:39:59 -171.904597 0.988884 BFGS: 124 17:39:59 -171.906039 1.020450 BFGS: 125 17:39:59 -171.907812 1.040523 BFGS: 126 17:39:59 -171.909885 1.040542 BFGS: 127 17:39:59 -171.913718 1.022451 BFGS: 128 17:39:59 -171.920077 0.993575 BFGS: 129 17:39:59 -171.927111 0.979583 BFGS: 130 17:39:59 -171.934664 0.979345 BFGS: 131 17:39:59 -171.942502 1.007022 BFGS: 132 17:39:59 -171.950457 1.047685 BFGS: 133 17:39:59 -171.958439 1.085997 BFGS: 134 17:39:59 -171.966475 1.122477 BFGS: 135 17:39:59 -171.974675 1.158452 BFGS: 136 17:39:59 -171.983125 1.194622 BFGS: 137 17:39:59 -171.991831 1.230658 BFGS: 138 17:39:59 -172.000772 1.266092 BFGS: 139 17:39:59 -172.009930 1.300755 BFGS: 140 17:39:59 -172.019287 1.334666 BFGS: 141 17:39:59 -172.028827 1.367983 BFGS: 142 17:39:59 -172.038528 1.400906 BFGS: 143 17:39:59 -172.048365 1.433651 BFGS: 144 17:39:59 -172.058307 1.466409 BFGS: 145 17:39:59 -172.068323 1.499335 BFGS: 146 17:39:59 -172.078377 1.532523 BFGS: 147 17:39:59 -172.088427 1.565997 BFGS: 148 17:39:59 -172.098370 1.599539 BFGS: 149 17:39:59 -172.110011 1.638122 BFGS: 150 17:39:59 -172.122046 1.673878 BFGS: 151 17:39:59 -172.134202 1.710387 BFGS: 152 17:39:59 -172.146525 1.749097 BFGS: 153 17:39:59 -172.159567 1.790042 BFGS: 154 17:39:59 -172.173676 1.834244 BFGS: 155 17:39:59 -172.189024 1.879348 BFGS: 156 17:39:59 -172.205700 1.924394 BFGS: 157 17:39:59 -172.223689 1.967202 BFGS: 158 17:39:59 -172.242871 2.006166 BFGS: 159 17:39:59 -172.263062 2.039638 BFGS: 160 17:39:59 -172.284038 2.066618 BFGS: 161 17:39:59 -172.305582 2.086617 BFGS: 162 17:39:59 -172.327510 2.099728 BFGS: 163 17:39:59 -172.349691 2.106391 BFGS: 164 17:40:00 -172.372040 2.107234 BFGS: 165 17:40:00 -172.394533 2.102888 BFGS: 166 17:40:00 -172.417194 2.094195 BFGS: 167 17:40:00 -172.439891 2.083375 BFGS: 168 17:40:00 -172.462616 2.069768 BFGS: 169 17:40:00 -172.485311 2.054422 BFGS: 170 17:40:00 -172.507996 2.036787 BFGS: 171 17:40:00 -172.530612 2.017756 BFGS: 172 17:40:00 -172.553187 1.996722 BFGS: 173 17:40:00 -172.575654 1.974588 BFGS: 174 17:40:00 -172.598057 1.950596 BFGS: 175 17:40:00 -172.620307 1.925799 BFGS: 176 17:40:00 -172.642483 1.899184 BFGS: 177 17:40:00 -172.664452 1.872058 BFGS: 178 17:40:00 -172.686350 1.843146 BFGS: 179 17:40:00 -172.707978 1.813862 BFGS: 180 17:40:00 -172.729533 1.783077 BFGS: 181 17:40:00 -172.750795 1.751679 BFGS: 182 17:40:00 -172.771940 1.719282 BFGS: 183 17:40:01 -172.792016 1.645448 BFGS: 184 17:40:01 -172.812485 1.602347 BFGS: 185 17:40:01 -172.832660 1.558064 BFGS: 186 17:40:01 -172.852646 1.514334 BFGS: 187 17:40:01 -172.872419 1.469250 BFGS: 188 17:40:01 -172.892068 1.424422 BFGS: 189 17:40:01 -172.911545 1.378866 BFGS: 190 17:40:01 -172.930907 1.333373 BFGS: 191 17:40:02 -172.950130 1.288439 BFGS: 192 17:40:02 -172.969221 1.245155 BFGS: 193 17:40:02 -172.988135 1.208745 BFGS: 194 17:40:02 -173.007021 1.198551 BFGS: 195 17:40:03 -173.026033 1.196692 BFGS: 196 17:40:03 -173.045116 1.235262 BFGS: 197 17:40:03 -173.064240 1.424361 BFGS: 198 17:40:03 -173.083385 1.620117 BFGS: 199 17:40:04 -173.102533 1.822608 BFGS: 200 17:40:04 -173.121668 2.032708 BFGS: 201 17:40:04 -173.140784 2.251521 BFGS: 202 17:40:05 -173.159889 2.480142 BFGS: 203 17:40:05 -173.178997 2.719594 BFGS: 204 17:40:05 -173.198132 2.970816 BFGS: 205 17:40:06 -173.217324 3.234668 BFGS: 206 17:40:06 -173.236612 3.511951 BFGS: 207 17:40:06 -173.256037 3.803432 BFGS: 208 17:40:06 -173.275650 4.109857 BFGS: 209 17:40:07 -173.295508 4.431966 BFGS: 210 17:40:07 -173.315673 4.770500 BFGS: 211 17:40:07 -173.336215 5.126205 BFGS: 212 17:40:08 -173.357212 5.499830 BFGS: 213 17:40:08 -173.378753 5.892114 BFGS: 214 17:40:08 -173.400932 6.303777 BFGS: 215 17:40:08 -173.423858 6.735504 BFGS: 216 17:40:08 -173.447649 7.187927 BFGS: 217 17:40:08 -173.472434 7.661626 BFGS: 218 17:40:09 -173.498344 8.157140 BFGS: 219 17:40:09 -173.525510 8.675036 BFGS: 220 17:40:09 -173.554036 9.216039 BFGS: 221 17:40:09 -173.583975 9.781248 BFGS: 222 17:40:09 -173.615338 10.371923 BFGS: 223 17:40:10 -173.648135 10.988469 BFGS: 224 17:40:10 -173.682388 11.630758 BFGS: 225 17:40:10 -173.718119 12.298294 BFGS: 226 17:40:10 -173.755356 12.990226 BFGS: 227 17:40:10 -173.794130 13.705336 BFGS: 228 17:40:10 -173.834476 14.442002 BFGS: 229 17:40:11 -173.876429 15.198177 BFGS: 230 17:40:11 -173.920029 15.971366 BFGS: 231 17:40:11 -173.965314 16.758608 BFGS: 232 17:40:11 -174.012324 17.556469 BFGS: 233 17:40:11 -174.061069 18.360753 BFGS: 234 17:40:12 -174.111482 19.165442 BFGS: 235 17:40:12 -174.163397 19.962729 BFGS: 236 17:40:12 -174.216590 20.743822 BFGS: 237 17:40:12 -174.270830 21.500304 BFGS: 238 17:40:13 -174.325926 22.225331 BFGS: 239 17:40:13 -174.381735 22.913996 BFGS: 240 17:40:13 -174.438144 23.562954 BFGS: 241 17:40:13 -174.495052 24.169893 BFGS: 242 17:40:13 -174.552362 24.733207 BFGS: 243 17:40:13 -174.609976 25.251832 BFGS: 244 17:40:14 -174.667802 25.725172 BFGS: 245 17:40:14 -174.725747 26.153053 BFGS: 246 17:40:14 -174.783720 26.535658 BFGS: 247 17:40:14 -174.841631 26.873351 BFGS: 248 17:40:14 -174.899263 27.161043 BFGS: 249 17:40:14 -174.956680 27.410763 BFGS: 250 17:40:15 -175.013998 27.622929 BFGS: 251 17:40:15 -175.071035 27.799320 BFGS: 252 17:40:15 -175.126532 27.937505 BFGS: 253 17:40:15 -175.181310 28.043632 BFGS: 254 17:40:15 -175.234602 28.118016 BFGS: 255 17:40:15 -175.287653 28.165558 BFGS: 256 17:40:15 -175.339069 28.187005 BFGS: 257 17:40:15 -175.390913 28.184518 BFGS: 258 17:40:16 -175.440680 28.162071 BFGS: 259 17:40:16 -175.491715 28.115457 BFGS: 260 17:40:16 -175.540178 28.056306 BFGS: 261 17:40:16 -175.590354 27.971240 BFGS: 262 17:40:16 -175.638155 27.879160 BFGS: 263 17:40:16 -175.687270 27.762598 BFGS: 264 17:40:16 -175.734792 27.640023 BFGS: 265 17:40:16 -175.783037 27.496994 BFGS: 266 17:40:16 -175.830335 27.347220 BFGS: 267 17:40:16 -175.877983 27.180883 BFGS: 268 17:40:17 -175.925062 27.007331 BFGS: 269 17:40:17 -175.972287 26.810091 BFGS: 270 17:40:17 -176.021942 26.552777 BFGS: 271 17:40:17 -176.077558 26.311900 BFGS: 272 17:40:17 -176.125882 26.050541 BFGS: 273 17:40:17 -176.176183 25.782321 BFGS: 274 17:40:17 -176.225157 25.512933 BFGS: 275 17:40:17 -176.274228 25.232129 BFGS: 276 17:40:17 -176.322804 24.948308 BFGS: 277 17:40:18 -176.371203 24.656350 BFGS: 278 17:40:18 -176.419248 24.360592 BFGS: 279 17:40:18 -176.467038 24.059198 BFGS: 280 17:40:18 -176.514511 23.754306 BFGS: 281 17:40:18 -176.561702 23.445466 BFGS: 282 17:40:18 -176.608588 23.133827 BFGS: 283 17:40:18 -176.655183 22.819466 BFGS: 284 17:40:18 -176.701479 22.503085 BFGS: 285 17:40:18 -176.747484 22.184937 BFGS: 286 17:40:18 -176.793198 21.865514 BFGS: 287 17:40:19 -176.838625 21.545110 BFGS: 288 17:40:19 -176.883769 21.224097 BFGS: 289 17:40:19 -176.928636 20.902756 BFGS: 290 17:40:19 -176.973232 20.581385 BFGS: 291 17:40:19 -177.017564 20.260229 BFGS: 292 17:40:19 -177.061639 19.939534 BFGS: 293 17:40:19 -177.105468 19.619509 BFGS: 294 17:40:19 -177.149059 19.300351 BFGS: 295 17:40:19 -177.192424 18.982236 BFGS: 296 17:40:19 -177.235576 18.665315 BFGS: 297 17:40:20 -177.278526 18.349727 BFGS: 298 17:40:20 -177.321290 18.035591 BFGS: 299 17:40:20 -177.363883 17.723013 BFGS: 300 17:40:20 -177.406322 17.412081 BFGS: 301 17:40:20 -177.448624 17.102863 BFGS: 302 17:40:20 -177.490810 16.795418 BFGS: 303 17:40:20 -177.532900 16.489807 BFGS: 304 17:40:20 -177.574916 16.186303 BFGS: 305 17:40:20 -177.616876 15.885850 BFGS: 306 17:40:20 -177.658787 15.589479 BFGS: 307 17:40:21 -177.700702 15.297403 BFGS: 308 17:40:21 -177.742929 15.007859 BFGS: 309 17:40:21 -177.785880 14.717285 BFGS: 310 17:40:21 -177.829799 14.428354 BFGS: 311 17:40:21 -177.874784 14.149499 BFGS: 312 17:40:21 -177.920913 13.893064 BFGS: 313 17:40:21 -177.968327 13.668121 BFGS: 314 17:40:21 -178.016345 13.454197 BFGS: 315 17:40:21 -178.069479 13.215942 BFGS: 316 17:40:21 -178.128368 12.931431 BFGS: 317 17:40:22 -178.192192 12.625471 BFGS: 318 17:40:22 -178.260036 12.277548 BFGS: 319 17:40:22 -178.323914 11.774238 BFGS: 320 17:40:22 -178.416415 11.387744 BFGS: 321 17:40:22 -178.505102 10.998750 BFGS: 322 17:40:22 -178.593259 10.616497 BFGS: 323 17:40:22 -178.681945 10.242423 BFGS: 324 17:40:22 -178.771820 9.872046 BFGS: 325 17:40:22 -178.862870 9.506362 BFGS: 326 17:40:22 -178.955091 9.143683 BFGS: 327 17:40:23 -179.048282 8.785097 BFGS: 328 17:40:23 -179.142329 8.430421 BFGS: 329 17:40:23 -179.237046 8.080862 BFGS: 330 17:40:23 -179.332303 7.737049 BFGS: 331 17:40:23 -179.427937 7.400360 BFGS: 332 17:40:23 -179.523810 7.072017 BFGS: 333 17:40:23 -179.619761 6.753723 BFGS: 334 17:40:23 -179.715639 6.447209 BFGS: 335 17:40:23 -179.811286 6.154335 BFGS: 336 17:40:23 -179.906579 5.876342 BFGS: 337 17:40:24 -180.001493 5.612761 BFGS: 338 17:40:24 -180.096220 5.360589 BFGS: 339 17:40:24 -180.190719 5.118305 BFGS: 340 17:40:24 -180.284932 4.884665 BFGS: 341 17:40:24 -180.378781 4.659015 BFGS: 342 17:40:24 -180.472195 4.440855 BFGS: 343 17:40:24 -180.565087 4.229946 BFGS: 344 17:40:24 -180.657374 4.026163 BFGS: 345 17:40:24 -180.748966 3.829523 BFGS: 346 17:40:24 -180.839775 3.640126 BFGS: 347 17:40:25 -180.929713 3.458155 BFGS: 348 17:40:25 -181.018698 3.283838 BFGS: 349 17:40:25 -181.106651 3.117427 BFGS: 350 17:40:25 -181.193504 2.959156 BFGS: 351 17:40:25 -181.279196 2.809191 BFGS: 352 17:40:25 -181.363683 2.667571 BFGS: 353 17:40:25 -181.446932 2.534123 BFGS: 354 17:40:25 -181.528924 2.408416 BFGS: 355 17:40:25 -181.609655 2.289701 BFGS: 356 17:40:25 -181.689126 2.176902 BFGS: 357 17:40:26 -181.767345 2.068673 BFGS: 358 17:40:26 -181.844319 1.963506 BFGS: 359 17:40:26 -181.920051 1.859892 BFGS: 360 17:40:26 -181.994536 1.756516 BFGS: 361 17:40:26 -182.067766 1.652426 BFGS: 362 17:40:26 -182.139735 1.596990 BFGS: 363 17:40:26 -182.210460 1.607775 BFGS: 364 17:40:26 -182.279976 1.633560 BFGS: 365 17:40:27 -182.348349 1.657284 BFGS: 366 17:40:27 -182.415704 1.678572 BFGS: 367 17:40:27 -182.482257 1.696869 BFGS: 368 17:40:27 -182.547365 1.711043 BFGS: 369 17:40:27 -182.594463 1.912509 BFGS: 370 17:40:27 -182.637076 1.905117 BFGS: 371 17:40:27 -182.689995 1.870327 BFGS: 372 17:40:27 -182.749219 1.808667 BFGS: 373 17:40:28 -182.811159 1.748384 BFGS: 374 17:40:28 -182.873757 1.683971 BFGS: 375 17:40:28 -182.935894 1.623597 BFGS: 376 17:40:28 -182.996714 1.563358 BFGS: 377 17:40:28 -183.056038 1.506485 BFGS: 378 17:40:29 -183.113521 1.450300 BFGS: 379 17:40:29 -183.169185 1.396541 BFGS: 380 17:40:29 -183.222857 1.343312 BFGS: 381 17:40:29 -183.274587 1.291748 BFGS: 382 17:40:29 -183.324266 1.240438 BFGS: 383 17:40:29 -183.371939 1.190211 BFGS: 384 17:40:30 -183.417527 1.139967 BFGS: 385 17:40:30 -183.461063 1.126009 BFGS: 386 17:40:30 -183.502490 1.136461 BFGS: 387 17:40:30 -183.541839 1.146377 BFGS: 388 17:40:30 -183.579081 1.155547 BFGS: 389 17:40:30 -183.614264 1.163609 BFGS: 390 17:40:31 -183.647395 1.170564 BFGS: 391 17:40:31 -183.678548 1.176295 BFGS: 392 17:40:31 -183.707763 1.181018 BFGS: 393 17:40:31 -183.735136 1.184775 BFGS: 394 17:40:31 -183.760726 1.187869 BFGS: 395 17:40:31 -183.784639 1.190342 BFGS: 396 17:40:32 -183.806945 1.192444 BFGS: 397 17:40:32 -183.827732 1.192151 BFGS: 398 17:40:32 -183.846855 1.185465 BFGS: 399 17:40:32 -183.864046 1.171737 BFGS: 400 17:40:32 -183.879255 1.153973 BFGS: 401 17:40:32 -183.892760 1.134424 BFGS: 402 17:40:33 -183.904940 1.114173 BFGS: 403 17:40:33 -183.916224 1.092485 BFGS: 404 17:40:33 -183.926993 1.069289 BFGS: 405 17:40:33 -183.937637 1.048976 BFGS: 406 17:40:33 -183.948464 1.042228 BFGS: 407 17:40:33 -183.959711 1.037057 BFGS: 408 17:40:33 -183.971532 1.028058 BFGS: 409 17:40:33 -183.984041 1.015280 BFGS: 410 17:40:33 -183.997286 0.998821 BFGS: 411 17:40:33 -184.011276 0.978839 BFGS: 412 17:40:33 -184.025988 0.954098 BFGS: 413 17:40:33 -184.041429 0.915586 BFGS: 414 17:40:33 -184.057429 0.884375 BFGS: 415 17:40:33 -184.073789 0.852966 BFGS: 416 17:40:33 -184.090427 0.820244 BFGS: 417 17:40:33 -184.107259 0.785863 BFGS: 418 17:40:33 -184.124211 0.749706 BFGS: 419 17:40:33 -184.141200 0.711674 BFGS: 420 17:40:33 -184.158152 0.671706 BFGS: 421 17:40:33 -184.174986 0.629713 BFGS: 422 17:40:33 -184.191628 0.585595 BFGS: 423 17:40:33 -184.207997 0.539199 BFGS: 424 17:40:33 -184.224015 0.499194 BFGS: 425 17:40:33 -184.239596 0.506106 BFGS: 426 17:40:33 -184.254649 0.512822 BFGS: 427 17:40:33 -184.269071 0.519268 BFGS: 428 17:40:33 -184.282746 0.525330 BFGS: 429 17:40:33 -184.295529 0.530805 BFGS: 430 17:40:34 -184.307224 0.535232 BFGS: 431 17:40:34 -184.317060 0.536625 BFGS: 432 17:40:34 -184.321308 0.531883 BFGS: 433 17:40:34 -184.326355 0.524374 BFGS: 434 17:40:34 -184.330493 0.517446 BFGS: 435 17:40:34 -184.334015 0.510720 BFGS: 436 17:40:35 -184.336947 0.504143 BFGS: 437 17:40:35 -184.338674 0.497557 BFGS: 438 17:40:35 -184.339996 0.480532 BFGS: 439 17:40:35 -184.340198 0.479418 BFGS: 440 17:40:35 -184.340313 0.478698 BFGS: 441 17:40:35 -184.340393 0.476603 BFGS: 442 17:40:35 -184.340462 0.474035 BFGS: 443 17:40:35 -184.340488 0.472816 BFGS: 444 17:40:35 -184.340504 0.473135 BFGS: 445 17:40:35 -184.340520 0.474088 BFGS: 446 17:40:35 -184.340537 0.476293 BFGS: 447 17:40:35 -184.340551 0.478510 BFGS: 448 17:40:35 -184.340558 0.479743 BFGS: 449 17:40:35 -184.340562 0.480007 BFGS: 450 17:40:35 -184.340564 0.479927 BFGS: 451 17:40:36 -184.340565 0.479675 BFGS: 452 17:40:36 -184.340566 0.479307 BFGS: 453 17:40:36 -184.340567 0.478896 BFGS: 454 17:40:36 -184.340568 0.478347 BFGS: 455 17:40:36 -184.340568 0.477750 BFGS: 456 17:40:36 -184.340569 0.477206 BFGS: 457 17:40:36 -184.340570 0.476895 BFGS: 458 17:40:36 -184.340570 0.476750 BFGS: 459 17:40:36 -184.340570 0.476663 BFGS: 460 17:40:36 -184.340570 0.476590 BFGS: 461 17:40:36 -184.340570 0.476527 BFGS: 462 17:40:36 -184.340570 0.476483 BFGS: 463 17:40:36 -184.340570 0.476458 BFGS: 464 17:40:36 -184.340570 0.476441 BFGS: 465 17:40:37 -184.340570 0.476428 BFGS: 466 17:40:37 -184.340570 0.476414 BFGS: 467 17:40:37 -184.340570 0.476400 BFGS: 468 17:40:37 -184.340570 0.476386 BFGS: 469 17:40:37 -184.340570 0.476376 BFGS: 470 17:40:37 -184.340570 0.476370 BFGS: 471 17:40:37 -184.340570 0.476368 BFGS: 472 17:40:37 -184.340570 0.476368 BFGS: 473 17:40:37 -184.340570 0.476370 BFGS: 474 17:40:37 -184.340570 0.476373 BFGS: 475 17:40:37 -184.340570 0.476375 BFGS: 476 17:40:37 -184.340570 0.476377 BFGS: 477 17:40:37 -184.340570 0.476378 BFGS: 478 17:40:37 -184.340570 0.476378 BFGS: 479 17:40:37 -184.340570 0.476378 BFGS: 480 17:40:38 -184.340570 0.476378 BFGS: 481 17:40:38 -184.340570 0.476378 BFGS: 482 17:40:38 -184.340570 0.476378 BFGS: 483 17:40:38 -184.340570 0.476378 BFGS: 484 17:40:38 -184.340570 0.476377 BFGS: 485 17:40:38 -184.340570 0.476377 BFGS: 486 17:40:38 -184.340570 0.476376 BFGS: 487 17:40:38 -184.340570 0.476374 BFGS: 488 17:40:38 -184.340570 0.476371 BFGS: 489 17:40:38 -184.340570 0.476367 BFGS: 490 17:40:38 -184.340570 0.476359 BFGS: 491 17:40:38 -184.340570 0.476347 BFGS: 492 17:40:38 -184.340570 0.476327 BFGS: 493 17:40:38 -184.340571 0.476294 BFGS: 494 17:40:38 -184.340572 0.476237 BFGS: 495 17:40:38 -184.340575 0.476139 BFGS: 496 17:40:39 -184.340582 0.475961 BFGS: 497 17:40:39 -184.340600 0.475624 BFGS: 498 17:40:39 -184.340648 0.474953 BFGS: 499 17:40:39 -184.340774 0.473537 BFGS: 500 17:40:39 -184.341102 0.470379 BFGS: 501 17:40:39 -184.341951 0.463007 BFGS: 502 17:40:39 -184.344110 0.445187 BFGS: 503 17:40:39 -184.349311 0.401292 BFGS: 504 17:40:39 -184.360086 0.297196 BFGS: 505 17:40:40 -184.372091 0.199526 BFGS: 506 17:40:40 -184.383229 0.158828 BFGS: 507 17:40:40 -184.391945 0.087144 BFGS: 508 17:40:40 -184.395028 0.018205 BFGS: 509 17:40:40 -184.395121 0.006298 BFGS: 510 17:40:40 -184.395131 0.000445 BFGS: 511 17:40:40 -184.395131 0.000153 BFGS: 512 17:40:40 -184.395131 0.000015 BFGS: 513 17:40:40 -184.395131 0.000005 BFGS: 514 17:40:40 -184.395131 0.000001 BFGS: 515 17:40:40 -184.395131 0.000000 BFGS: 516 17:40:41 -184.395131 0.000000 BFGS: 517 17:40:41 -184.395131 0.000000 Minimization converged after 517 steps. Maximum force component: 5.221512092296034e-09 eV/Angstrom Maximum stress component: 1.247243782266001e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[2.75607251e-01 0.00000000e+00 4.11008356e-01] [7.24392749e-01 0.00000000e+00 5.88991644e-01] [7.75607251e-01 5.00000000e-01 4.11008356e-01] [2.24392749e-01 5.00000000e-01 5.88991644e-01] [8.96034341e-01 0.00000000e+00 1.26315216e-01] [1.03965659e-01 0.00000000e+00 8.73684784e-01] [3.96034341e-01 5.00000000e-01 1.26315216e-01] [6.03965659e-01 5.00000000e-01 8.73684784e-01] [6.84656352e-01 0.00000000e+00 1.39243686e-01] [3.15343648e-01 0.00000000e+00 8.60756314e-01] [1.84656352e-01 5.00000000e-01 1.39243686e-01] [8.15343648e-01 5.00000000e-01 8.60756314e-01] [6.21778109e-01 0.00000000e+00 7.18604928e-01] [3.78221891e-01 1.41256090e-31 2.81395072e-01] [1.21778109e-01 5.00000000e-01 7.18604928e-01] [8.78221891e-01 5.00000000e-01 2.81395072e-01] [4.15298791e-01 0.00000000e+00 7.53453472e-01] [5.84701209e-01 2.71286530e-32 2.46546528e-01] [9.15298791e-01 5.00000000e-01 7.53453472e-01] [8.47012094e-02 5.00000000e-01 2.46546528e-01]] cellpar = Cell([[10.78571342626219, -4.681086543842605e-17, -4.173676459056731], [3.809804464224347e-18, 3.294050368068534, -3.722635139994246e-17], [-5.272837280832915, -4.611241040096631e-17, 7.81828420259473]]) forces = [[-9.63576486e-10 -4.00645163e-27 1.05857979e-09] [ 9.63576486e-10 4.00645163e-27 -1.05857979e-09] [-9.63576486e-10 -4.00645163e-27 1.05857979e-09] [ 9.63576486e-10 4.00645163e-27 -1.05857979e-09] [ 2.98979074e-09 -3.67616366e-26 8.34904369e-10] [-2.98979074e-09 3.67616366e-26 -8.34904369e-10] [ 2.98979074e-09 -3.67616366e-26 8.34904369e-10] [-2.98979074e-09 3.67616366e-26 -8.34904369e-10] [ 4.16555956e-09 -4.14126005e-26 3.42076551e-10] [-4.16555956e-09 4.14126005e-26 -3.42076551e-10] [ 4.16555956e-09 -4.14126005e-26 3.42076551e-10] [-4.16555956e-09 4.14126005e-26 -3.42076551e-10] [ 3.59667074e-09 -5.94167541e-26 2.27666464e-09] [-3.59667074e-09 5.94167541e-26 -2.27666464e-09] [ 3.59667074e-09 -5.94167541e-26 2.27666464e-09] [-3.59667074e-09 5.94167541e-26 -2.27666464e-09] [ 2.57742988e-10 6.00433045e-26 -5.22151209e-09] [-2.57742988e-10 -6.00433045e-26 5.22151209e-09] [ 2.57742988e-10 6.00433045e-26 -5.22151209e-09] [-2.57742988e-10 -6.00433045e-26 5.22151209e-09]] stress = [-1.23548713e-10 1.24724378e-10 -5.01072231e-11 5.08104945e-29 -6.38764959e-11 1.20415725e-28] energy per atom = -9.219756554644114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0