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 16:31:02 -138.540769 5.461057 BFGS: 1 16:31:02 -141.412524 5.127213 BFGS: 2 16:31:02 -143.782579 4.812575 BFGS: 3 16:31:02 -145.803007 4.462749 BFGS: 4 16:31:02 -147.574801 4.077524 BFGS: 5 16:31:02 -149.158815 3.697099 BFGS: 6 16:31:03 -150.584002 3.290319 BFGS: 7 16:31:03 -151.870387 2.840308 BFGS: 8 16:31:03 -153.033152 2.352241 BFGS: 9 16:31:03 -154.082868 2.366816 BFGS: 10 16:31:03 -155.008009 2.376461 BFGS: 11 16:31:03 -155.741432 2.370372 BFGS: 12 16:31:03 -156.339715 2.352217 BFGS: 13 16:31:03 -156.842608 2.326248 BFGS: 14 16:31:03 -157.270484 2.293753 BFGS: 15 16:31:04 -157.528670 2.338987 BFGS: 16 16:31:04 -157.844854 2.458907 BFGS: 17 16:31:04 -158.147807 2.195162 BFGS: 18 16:31:04 -158.415671 2.137083 BFGS: 19 16:31:04 -158.658945 2.102830 BFGS: 20 16:31:04 -158.883914 2.072667 BFGS: 21 16:31:04 -159.095010 2.044681 BFGS: 22 16:31:04 -159.295114 2.017556 BFGS: 23 16:31:04 -159.486138 1.990391 BFGS: 24 16:31:04 -159.669389 1.962606 BFGS: 25 16:31:04 -159.845795 1.933845 BFGS: 26 16:31:04 -160.016048 1.903915 BFGS: 27 16:31:05 -160.180689 1.872734 BFGS: 28 16:31:05 -160.340153 1.840295 BFGS: 29 16:31:05 -160.494804 1.806634 BFGS: 30 16:31:05 -160.644951 1.771815 BFGS: 31 16:31:05 -160.790854 1.735910 BFGS: 32 16:31:05 -160.932738 1.698997 BFGS: 33 16:31:05 -161.070791 1.661150 BFGS: 34 16:31:05 -161.205175 1.622437 BFGS: 35 16:31:05 -161.336024 1.582918 BFGS: 36 16:31:05 -161.463448 1.542648 BFGS: 37 16:31:05 -161.587542 1.501674 BFGS: 38 16:31:06 -161.708380 1.460039 BFGS: 39 16:31:06 -161.826025 1.417780 BFGS: 40 16:31:06 -161.940526 1.374931 BFGS: 41 16:31:06 -162.051923 1.331524 BFGS: 42 16:31:06 -162.160249 1.287590 BFGS: 43 16:31:06 -162.265529 1.243156 BFGS: 44 16:31:06 -162.367781 1.198252 BFGS: 45 16:31:06 -162.467022 1.152908 BFGS: 46 16:31:06 -162.563262 1.107151 BFGS: 47 16:31:06 -162.656510 1.061012 BFGS: 48 16:31:07 -162.746771 1.014521 BFGS: 49 16:31:07 -162.834050 0.967711 BFGS: 50 16:31:07 -162.918347 0.920614 BFGS: 51 16:31:07 -162.999664 0.873265 BFGS: 52 16:31:07 -163.078000 0.825702 BFGS: 53 16:31:07 -163.153354 0.777962 BFGS: 54 16:31:07 -163.225721 0.730088 BFGS: 55 16:31:07 -163.295100 0.682124 BFGS: 56 16:31:07 -163.361487 0.634121 BFGS: 57 16:31:07 -163.424877 0.586137 BFGS: 58 16:31:07 -163.485267 0.538247 BFGS: 59 16:31:07 -163.542654 0.490552 BFGS: 60 16:31:08 -163.602139 1.380293 BFGS: 61 16:31:08 -163.657359 1.857152 BFGS: 62 16:31:08 -163.706494 2.003181 BFGS: 63 16:31:08 -163.754691 2.237308 BFGS: 64 16:31:08 -163.802573 2.541214 BFGS: 65 16:31:08 -163.853167 2.974728 BFGS: 66 16:31:08 -163.918072 3.730076 BFGS: 67 16:31:08 -164.032524 5.041091 BFGS: 68 16:31:08 -164.110572 5.459404 BFGS: 69 16:31:08 -164.202500 5.712855 BFGS: 70 16:31:08 -164.296622 5.561754 BFGS: 71 16:31:08 -164.392341 4.837045 BFGS: 72 16:31:09 -164.481381 3.387795 BFGS: 73 16:31:09 -164.567206 1.842617 BFGS: 74 16:31:09 -164.683226 1.223232 BFGS: 75 16:31:09 -164.836778 1.617735 BFGS: 76 16:31:09 -164.996779 1.881741 BFGS: 77 16:31:09 -165.165210 2.079843 BFGS: 78 16:31:09 -165.340941 2.244545 BFGS: 79 16:31:09 -165.523406 2.387653 BFGS: 80 16:31:09 -165.712744 2.515018 BFGS: 81 16:31:09 -165.904882 2.621989 BFGS: 82 16:31:09 -166.095298 2.687496 BFGS: 83 16:31:10 -166.284877 2.690045 BFGS: 84 16:31:10 -166.479539 2.615101 BFGS: 85 16:31:10 -166.685862 2.482346 BFGS: 86 16:31:10 -166.920217 2.833911 BFGS: 87 16:31:10 -167.296264 2.907317 BFGS: 88 16:31:10 -167.771727 2.688150 BFGS: 89 16:31:10 -168.261923 2.682988 BFGS: 90 16:31:10 -168.729552 2.790645 BFGS: 91 16:31:10 -169.170627 2.742715 BFGS: 92 16:31:10 -169.595256 2.529603 BFGS: 93 16:31:10 -170.021206 2.070763 BFGS: 94 16:31:10 -170.373886 1.547885 BFGS: 95 16:31:11 -170.678795 1.292980 BFGS: 96 16:31:11 -170.852363 1.218620 BFGS: 97 16:31:11 -170.993045 1.162527 BFGS: 98 16:31:11 -171.112481 1.202356 BFGS: 99 16:31:11 -171.213658 1.240995 BFGS: 100 16:31:11 -171.303142 1.251122 BFGS: 101 16:31:11 -171.388407 1.227065 BFGS: 102 16:31:11 -171.472253 1.170860 BFGS: 103 16:31:11 -171.549246 1.089060 BFGS: 104 16:31:11 -171.618092 0.985635 BFGS: 105 16:31:12 -171.676412 1.049433 BFGS: 106 16:31:12 -171.722115 1.196324 BFGS: 107 16:31:12 -171.754214 1.335629 BFGS: 108 16:31:12 -171.773532 1.436575 BFGS: 109 16:31:12 -171.784066 1.426033 BFGS: 110 16:31:12 -171.805386 1.332615 BFGS: 111 16:31:12 -171.819920 1.224015 BFGS: 112 16:31:12 -171.838814 1.062057 BFGS: 113 16:31:12 -171.852438 0.951839 BFGS: 114 16:31:12 -171.864488 0.928265 BFGS: 115 16:31:13 -171.873159 0.907185 BFGS: 116 16:31:13 -171.879457 0.927012 BFGS: 117 16:31:13 -171.885870 0.936740 BFGS: 118 16:31:13 -171.890503 0.913736 BFGS: 119 16:31:13 -171.894645 0.872433 BFGS: 120 16:31:13 -171.896112 0.867657 BFGS: 121 16:31:13 -171.899817 0.888846 BFGS: 122 16:31:13 -171.902445 0.933585 BFGS: 123 16:31:13 -171.904597 0.988884 BFGS: 124 16:31:14 -171.906039 1.020450 BFGS: 125 16:31:14 -171.907812 1.040523 BFGS: 126 16:31:14 -171.909885 1.040542 BFGS: 127 16:31:14 -171.913718 1.022451 BFGS: 128 16:31:14 -171.920077 0.993575 BFGS: 129 16:31:14 -171.927111 0.979583 BFGS: 130 16:31:14 -171.934664 0.979345 BFGS: 131 16:31:15 -171.942502 1.007022 BFGS: 132 16:31:15 -171.950457 1.047685 BFGS: 133 16:31:15 -171.958439 1.085997 BFGS: 134 16:31:15 -171.966475 1.122477 BFGS: 135 16:31:15 -171.974675 1.158452 BFGS: 136 16:31:15 -171.983125 1.194622 BFGS: 137 16:31:15 -171.991831 1.230658 BFGS: 138 16:31:15 -172.000772 1.266092 BFGS: 139 16:31:16 -172.009930 1.300755 BFGS: 140 16:31:16 -172.019287 1.334666 BFGS: 141 16:31:16 -172.028827 1.367983 BFGS: 142 16:31:16 -172.038528 1.400906 BFGS: 143 16:31:16 -172.048365 1.433651 BFGS: 144 16:31:16 -172.058307 1.466409 BFGS: 145 16:31:16 -172.068323 1.499335 BFGS: 146 16:31:16 -172.078377 1.532523 BFGS: 147 16:31:17 -172.088427 1.565997 BFGS: 148 16:31:17 -172.098370 1.599539 BFGS: 149 16:31:17 -172.110011 1.638122 BFGS: 150 16:31:17 -172.122046 1.673878 BFGS: 151 16:31:17 -172.134202 1.710387 BFGS: 152 16:31:17 -172.146525 1.749097 BFGS: 153 16:31:17 -172.159567 1.790042 BFGS: 154 16:31:17 -172.173676 1.834244 BFGS: 155 16:31:18 -172.189024 1.879348 BFGS: 156 16:31:18 -172.205700 1.924394 BFGS: 157 16:31:18 -172.223689 1.967202 BFGS: 158 16:31:18 -172.242871 2.006166 BFGS: 159 16:31:18 -172.263062 2.039638 BFGS: 160 16:31:18 -172.284038 2.066618 BFGS: 161 16:31:18 -172.305582 2.086617 BFGS: 162 16:31:19 -172.327511 2.099728 BFGS: 163 16:31:19 -172.349691 2.106391 BFGS: 164 16:31:19 -172.372040 2.107234 BFGS: 165 16:31:19 -172.394533 2.102888 BFGS: 166 16:31:19 -172.417194 2.094195 BFGS: 167 16:31:19 -172.439891 2.083375 BFGS: 168 16:31:19 -172.462616 2.069768 BFGS: 169 16:31:20 -172.485311 2.054422 BFGS: 170 16:31:20 -172.507996 2.036787 BFGS: 171 16:31:20 -172.530612 2.017756 BFGS: 172 16:31:20 -172.553187 1.996722 BFGS: 173 16:31:20 -172.575654 1.974588 BFGS: 174 16:31:20 -172.598057 1.950596 BFGS: 175 16:31:20 -172.620307 1.925799 BFGS: 176 16:31:21 -172.642483 1.899183 BFGS: 177 16:31:21 -172.664452 1.872058 BFGS: 178 16:31:21 -172.686350 1.843146 BFGS: 179 16:31:21 -172.707978 1.813862 BFGS: 180 16:31:21 -172.729533 1.783077 BFGS: 181 16:31:21 -172.750795 1.751679 BFGS: 182 16:31:21 -172.771940 1.719282 BFGS: 183 16:31:21 -172.792016 1.645448 BFGS: 184 16:31:21 -172.812485 1.602347 BFGS: 185 16:31:22 -172.832660 1.558064 BFGS: 186 16:31:22 -172.852646 1.514334 BFGS: 187 16:31:22 -172.872419 1.469250 BFGS: 188 16:31:22 -172.892068 1.424422 BFGS: 189 16:31:22 -172.911545 1.378866 BFGS: 190 16:31:22 -172.930907 1.333373 BFGS: 191 16:31:22 -172.950130 1.288439 BFGS: 192 16:31:22 -172.969221 1.245155 BFGS: 193 16:31:22 -172.988135 1.208745 BFGS: 194 16:31:23 -173.007021 1.198553 BFGS: 195 16:31:23 -173.026033 1.196692 BFGS: 196 16:31:23 -173.045115 1.235258 BFGS: 197 16:31:23 -173.064239 1.424356 BFGS: 198 16:31:23 -173.083384 1.620111 BFGS: 199 16:31:23 -173.102532 1.822603 BFGS: 200 16:31:23 -173.121667 2.032703 BFGS: 201 16:31:23 -173.140784 2.251517 BFGS: 202 16:31:24 -173.159888 2.480138 BFGS: 203 16:31:24 -173.178996 2.719591 BFGS: 204 16:31:24 -173.198131 2.970814 BFGS: 205 16:31:24 -173.217324 3.234665 BFGS: 206 16:31:24 -173.236611 3.511949 BFGS: 207 16:31:24 -173.256036 3.803430 BFGS: 208 16:31:24 -173.275650 4.109855 BFGS: 209 16:31:24 -173.295507 4.431963 BFGS: 210 16:31:25 -173.315672 4.770496 BFGS: 211 16:31:25 -173.336214 5.126201 BFGS: 212 16:31:25 -173.357212 5.499824 BFGS: 213 16:31:25 -173.378752 5.892107 BFGS: 214 16:31:25 -173.400931 6.303768 BFGS: 215 16:31:25 -173.423857 6.735493 BFGS: 216 16:31:25 -173.447649 7.187913 BFGS: 217 16:31:26 -173.472433 7.661609 BFGS: 218 16:31:26 -173.498344 8.157119 BFGS: 219 16:31:26 -173.525510 8.675011 BFGS: 220 16:31:26 -173.554036 9.216009 BFGS: 221 16:31:26 -173.583975 9.781214 BFGS: 222 16:31:26 -173.615338 10.371884 BFGS: 223 16:31:26 -173.648136 10.988424 BFGS: 224 16:31:27 -173.682388 11.630707 BFGS: 225 16:31:27 -173.718119 12.298234 BFGS: 226 16:31:27 -173.755356 12.990158 BFGS: 227 16:31:27 -173.794130 13.705258 BFGS: 228 16:31:27 -173.834476 14.441914 BFGS: 229 16:31:27 -173.876429 15.198077 BFGS: 230 16:31:28 -173.920028 15.971254 BFGS: 231 16:31:28 -173.965313 16.758483 BFGS: 232 16:31:28 -174.012322 17.556332 BFGS: 233 16:31:28 -174.061068 18.360603 BFGS: 234 16:31:28 -174.111480 19.165279 BFGS: 235 16:31:28 -174.163394 19.962552 BFGS: 236 16:31:28 -174.216586 20.743632 BFGS: 237 16:31:29 -174.270825 21.500101 BFGS: 238 16:31:29 -174.325920 22.225118 BFGS: 239 16:31:29 -174.381728 22.913775 BFGS: 240 16:31:29 -174.438136 23.562727 BFGS: 241 16:31:29 -174.495043 24.169665 BFGS: 242 16:31:29 -174.552351 24.732981 BFGS: 243 16:31:29 -174.609965 25.251611 BFGS: 244 16:31:30 -174.667789 25.724959 BFGS: 245 16:31:30 -174.725733 26.152850 BFGS: 246 16:31:30 -174.783705 26.535468 BFGS: 247 16:31:30 -174.841615 26.873177 BFGS: 248 16:31:30 -174.899246 27.160911 BFGS: 249 16:31:30 -174.956662 27.410661 BFGS: 250 16:31:30 -175.013979 27.622852 BFGS: 251 16:31:31 -175.071019 27.799273 BFGS: 252 16:31:31 -175.126519 27.937481 BFGS: 253 16:31:31 -175.181297 28.043618 BFGS: 254 16:31:31 -175.234590 28.118011 BFGS: 255 16:31:31 -175.287639 28.165553 BFGS: 256 16:31:31 -175.339055 28.186999 BFGS: 257 16:31:31 -175.390893 28.184509 BFGS: 258 16:31:32 -175.440659 28.162053 BFGS: 259 16:31:32 -175.491687 28.115441 BFGS: 260 16:31:32 -175.540148 28.056281 BFGS: 261 16:31:32 -175.590317 27.971212 BFGS: 262 16:31:32 -175.638113 27.879132 BFGS: 263 16:31:32 -175.687221 27.762565 BFGS: 264 16:31:32 -175.734735 27.639994 BFGS: 265 16:31:33 -175.782972 27.496965 BFGS: 266 16:31:33 -175.830261 27.347198 BFGS: 267 16:31:33 -175.877900 27.180867 BFGS: 268 16:31:33 -175.924970 27.007325 BFGS: 269 16:31:33 -175.972185 26.810253 BFGS: 270 16:31:33 -176.021780 26.552830 BFGS: 271 16:31:34 -176.077389 26.311872 BFGS: 272 16:31:34 -176.125735 26.050660 BFGS: 273 16:31:34 -176.176007 25.782444 BFGS: 274 16:31:34 -176.224973 25.513101 BFGS: 275 16:31:34 -176.274030 25.232345 BFGS: 276 16:31:34 -176.322592 24.948571 BFGS: 277 16:31:34 -176.370977 24.656670 BFGS: 278 16:31:35 -176.419008 24.360967 BFGS: 279 16:31:35 -176.466783 24.059633 BFGS: 280 16:31:35 -176.514242 23.754803 BFGS: 281 16:31:35 -176.561417 23.446029 BFGS: 282 16:31:35 -176.608288 23.134456 BFGS: 283 16:31:35 -176.654866 22.820165 BFGS: 284 16:31:35 -176.701147 22.503854 BFGS: 285 16:31:36 -176.747135 22.185780 BFGS: 286 16:31:36 -176.792832 21.866432 BFGS: 287 16:31:36 -176.838242 21.546104 BFGS: 288 16:31:36 -176.883368 21.225170 BFGS: 289 16:31:36 -176.928218 20.903908 BFGS: 290 16:31:36 -176.972795 20.582618 BFGS: 291 16:31:36 -177.017108 20.261545 BFGS: 292 16:31:37 -177.061164 19.940932 BFGS: 293 16:31:37 -177.104972 19.620991 BFGS: 294 16:31:37 -177.148543 19.301919 BFGS: 295 16:31:37 -177.191887 18.983890 BFGS: 296 16:31:37 -177.235016 18.667057 BFGS: 297 16:31:37 -177.277944 18.351557 BFGS: 298 16:31:38 -177.320685 18.037510 BFGS: 299 16:31:38 -177.363254 17.725022 BFGS: 300 16:31:38 -177.405668 17.414180 BFGS: 301 16:31:38 -177.447945 17.105055 BFGS: 302 16:31:38 -177.490105 16.797702 BFGS: 303 16:31:38 -177.532167 16.492184 BFGS: 304 16:31:38 -177.574156 16.188770 BFGS: 305 16:31:39 -177.616087 15.888401 BFGS: 306 16:31:39 -177.657968 15.592110 BFGS: 307 16:31:39 -177.699852 15.300114 BFGS: 308 16:31:39 -177.742045 15.010675 BFGS: 309 16:31:39 -177.784957 14.720220 BFGS: 310 16:31:39 -177.828834 14.431399 BFGS: 311 16:31:40 -177.873776 14.152620 BFGS: 312 16:31:40 -177.919859 13.896229 BFGS: 313 16:31:40 -177.967226 13.671347 BFGS: 314 16:31:40 -178.015204 13.457700 BFGS: 315 16:31:40 -178.068331 13.219844 BFGS: 316 16:31:40 -178.127282 12.935544 BFGS: 317 16:31:41 -178.191228 12.629456 BFGS: 318 16:31:41 -178.259225 12.280937 BFGS: 319 16:31:41 -178.322760 11.810328 BFGS: 320 16:31:41 -178.418811 11.428056 BFGS: 321 16:31:41 -178.510250 11.033067 BFGS: 322 16:31:41 -178.600571 10.647456 BFGS: 323 16:31:41 -178.690890 10.270381 BFGS: 324 16:31:42 -178.781923 9.898579 BFGS: 325 16:31:42 -178.873891 9.532157 BFGS: 326 16:31:42 -178.966890 9.169674 BFGS: 327 16:31:42 -179.060823 8.811500 BFGS: 328 16:31:42 -179.155592 8.457497 BFGS: 329 16:31:42 -179.251039 8.108502 BFGS: 330 16:31:42 -179.347024 7.765238 BFGS: 331 16:31:43 -179.443384 7.428979 BFGS: 332 16:31:43 -179.539967 7.101081 BFGS: 333 16:31:43 -179.636604 6.783271 BFGS: 334 16:31:43 -179.733131 6.477398 BFGS: 335 16:31:43 -179.829386 6.185289 BFGS: 336 16:31:43 -179.925252 5.907981 BFGS: 337 16:31:44 -180.020755 5.644375 BFGS: 338 16:31:44 -180.116096 5.391422 BFGS: 339 16:31:44 -180.211210 5.147943 BFGS: 340 16:31:44 -180.306051 4.912783 BFGS: 341 16:31:44 -180.400538 4.685449 BFGS: 342 16:31:44 -180.494595 4.465518 BFGS: 343 16:31:44 -180.588135 4.252840 BFGS: 344 16:31:44 -180.681070 4.047347 BFGS: 345 16:31:45 -180.773310 3.849099 BFGS: 346 16:31:45 -180.864767 3.658219 BFGS: 347 16:31:45 -180.955355 3.474901 BFGS: 348 16:31:45 -181.044991 3.299364 BFGS: 349 16:31:45 -181.133600 3.131834 BFGS: 350 16:31:45 -181.221114 2.972506 BFGS: 351 16:31:45 -181.307476 2.821494 BFGS: 352 16:31:46 -181.392638 2.678780 BFGS: 353 16:31:46 -181.476565 2.544150 BFGS: 354 16:31:46 -181.559227 2.417155 BFGS: 355 16:31:46 -181.640605 2.297069 BFGS: 356 16:31:46 -181.720681 2.182900 BFGS: 357 16:31:46 -181.799436 2.073433 BFGS: 358 16:31:46 -181.876847 1.967332 BFGS: 359 16:31:47 -181.952881 1.863266 BFGS: 360 16:31:47 -182.027496 1.760065 BFGS: 361 16:31:47 -182.100647 1.656852 BFGS: 362 16:31:47 -182.172290 1.604750 BFGS: 363 16:31:47 -182.242402 1.633002 BFGS: 364 16:31:47 -182.310979 1.659072 BFGS: 365 16:31:47 -182.378056 1.682585 BFGS: 366 16:31:48 -182.443733 1.703079 BFGS: 367 16:31:48 -182.508214 1.719892 BFGS: 368 16:31:48 -182.570578 1.731736 BFGS: 369 16:31:48 -182.588847 2.046838 BFGS: 370 16:31:48 -182.640649 1.960324 BFGS: 371 16:31:48 -182.700311 1.821752 BFGS: 372 16:31:48 -182.759673 1.718980 BFGS: 373 16:31:48 -182.822789 1.628921 BFGS: 374 16:31:48 -182.886949 1.549169 BFGS: 375 16:31:49 -182.950618 1.477592 BFGS: 376 16:31:49 -183.012943 1.418299 BFGS: 377 16:31:49 -183.072932 1.362687 BFGS: 378 16:31:49 -183.130422 1.309112 BFGS: 379 16:31:49 -183.185555 1.257209 BFGS: 380 16:31:49 -183.238468 1.206605 BFGS: 381 16:31:49 -183.289262 1.157006 BFGS: 382 16:31:49 -183.338011 1.108179 BFGS: 383 16:31:50 -183.384755 1.100744 BFGS: 384 16:31:50 -183.429517 1.111621 BFGS: 385 16:31:50 -183.472304 1.122521 BFGS: 386 16:31:50 -183.513116 1.132937 BFGS: 387 16:31:50 -183.551952 1.142436 BFGS: 388 16:31:50 -183.588818 1.150694 BFGS: 389 16:31:50 -183.623730 1.157526 BFGS: 390 16:31:50 -183.656716 1.162890 BFGS: 391 16:31:50 -183.687821 1.166869 BFGS: 392 16:31:51 -183.717095 1.169633 BFGS: 393 16:31:51 -183.744600 1.171388 BFGS: 394 16:31:51 -183.770401 1.172335 BFGS: 395 16:31:51 -183.794569 1.172639 BFGS: 396 16:31:51 -183.817178 1.172393 BFGS: 397 16:31:51 -183.838279 1.169421 BFGS: 398 16:31:51 -183.857687 1.158690 BFGS: 399 16:31:51 -183.874894 1.140419 BFGS: 400 16:31:52 -183.889607 1.121411 BFGS: 401 16:31:52 -183.902543 1.100790 BFGS: 402 16:31:52 -183.914173 1.102950 BFGS: 403 16:31:52 -183.924985 1.103447 BFGS: 404 16:31:52 -183.935425 1.100656 BFGS: 405 16:31:52 -183.945882 1.094017 BFGS: 406 16:31:53 -183.956687 1.083496 BFGS: 407 16:31:53 -183.968100 1.068809 BFGS: 408 16:31:53 -183.980311 1.049807 BFGS: 409 16:31:53 -183.993448 1.026351 BFGS: 410 16:31:53 -184.007588 0.998336 BFGS: 411 16:31:53 -184.022762 0.965668 BFGS: 412 16:31:53 -184.038988 0.921826 BFGS: 413 16:31:54 -184.056210 0.888323 BFGS: 414 16:31:54 -184.074016 0.860483 BFGS: 415 16:31:54 -184.091914 0.832691 BFGS: 416 16:31:54 -184.109837 0.803603 BFGS: 417 16:31:54 -184.127731 0.772682 BFGS: 418 16:31:54 -184.145553 0.739535 BFGS: 419 16:31:54 -184.163253 0.703843 BFGS: 420 16:31:55 -184.180792 0.665241 BFGS: 421 16:31:55 -184.198136 0.623302 BFGS: 422 16:31:55 -184.215258 0.577432 BFGS: 423 16:31:55 -184.232147 0.526762 BFGS: 424 16:31:55 -184.248770 0.470044 BFGS: 425 16:31:55 -184.264779 0.406624 BFGS: 426 16:31:55 -184.280230 0.376282 BFGS: 427 16:31:56 -184.294591 0.483187 BFGS: 428 16:31:56 -184.307644 0.590706 BFGS: 429 16:31:56 -184.317937 0.614582 BFGS: 430 16:31:56 -184.325599 0.597635 BFGS: 431 16:31:56 -184.331852 0.566925 BFGS: 432 16:31:56 -184.336228 0.533715 BFGS: 433 16:31:56 -184.339607 0.461217 BFGS: 434 16:31:57 -184.340346 0.444613 BFGS: 435 16:31:57 -184.340736 0.446482 BFGS: 436 16:31:57 -184.341166 0.457930 BFGS: 437 16:31:57 -184.341430 0.467954 BFGS: 438 16:31:57 -184.341553 0.473387 BFGS: 439 16:31:57 -184.341623 0.467997 BFGS: 440 16:31:57 -184.341691 0.467304 BFGS: 441 16:31:57 -184.341745 0.471099 BFGS: 442 16:31:58 -184.341779 0.474420 BFGS: 443 16:31:58 -184.341803 0.477234 BFGS: 444 16:31:58 -184.341827 0.479675 BFGS: 445 16:31:58 -184.341850 0.481616 BFGS: 446 16:31:58 -184.341866 0.482103 BFGS: 447 16:31:58 -184.341874 0.481557 BFGS: 448 16:31:58 -184.341879 0.480614 BFGS: 449 16:31:59 -184.341882 0.479548 BFGS: 450 16:31:59 -184.341884 0.478440 BFGS: 451 16:31:59 -184.341886 0.477339 BFGS: 452 16:31:59 -184.341888 0.476466 BFGS: 453 16:31:59 -184.341890 0.475846 BFGS: 454 16:31:59 -184.341891 0.475442 BFGS: 455 16:31:59 -184.341892 0.475235 BFGS: 456 16:31:59 -184.341892 0.475164 BFGS: 457 16:31:59 -184.341892 0.475155 BFGS: 458 16:32:00 -184.341892 0.475156 BFGS: 459 16:32:00 -184.341893 0.475160 BFGS: 460 16:32:00 -184.341893 0.475161 BFGS: 461 16:32:00 -184.341893 0.475163 BFGS: 462 16:32:00 -184.341893 0.475163 BFGS: 463 16:32:00 -184.341893 0.475164 BFGS: 464 16:32:00 -184.341893 0.475164 BFGS: 465 16:32:01 -184.341893 0.475164 BFGS: 466 16:32:01 -184.341893 0.475164 BFGS: 467 16:32:01 -184.341893 0.475164 BFGS: 468 16:32:01 -184.341893 0.475163 BFGS: 469 16:32:01 -184.341893 0.475163 BFGS: 470 16:32:01 -184.341893 0.475162 BFGS: 471 16:32:01 -184.341893 0.475162 BFGS: 472 16:32:01 -184.341893 0.475160 BFGS: 473 16:32:02 -184.341893 0.475157 BFGS: 474 16:32:02 -184.341893 0.475153 BFGS: 475 16:32:02 -184.341893 0.475145 BFGS: 476 16:32:02 -184.341893 0.475131 BFGS: 477 16:32:02 -184.341894 0.475108 BFGS: 478 16:32:02 -184.341895 0.475065 BFGS: 479 16:32:02 -184.341900 0.474986 BFGS: 480 16:32:03 -184.341911 0.474826 BFGS: 481 16:32:03 -184.341941 0.474490 BFGS: 482 16:32:03 -184.342018 0.473742 BFGS: 483 16:32:03 -184.342220 0.472007 BFGS: 484 16:32:03 -184.342744 0.481817 BFGS: 485 16:32:03 -184.344091 0.502855 BFGS: 486 16:32:03 -184.347448 0.524589 BFGS: 487 16:32:04 -184.355068 0.523180 BFGS: 488 16:32:04 -184.365154 0.465917 BFGS: 489 16:32:04 -184.378271 0.328316 BFGS: 490 16:32:04 -184.391780 0.099330 BFGS: 491 16:32:04 -184.394513 0.034340 BFGS: 492 16:32:04 -184.395116 0.014220 BFGS: 493 16:32:04 -184.395130 0.001949 BFGS: 494 16:32:04 -184.395131 0.000530 BFGS: 495 16:32:04 -184.395131 0.000091 BFGS: 496 16:32:05 -184.395131 0.000020 BFGS: 497 16:32:05 -184.395131 0.000004 BFGS: 498 16:32:05 -184.395131 0.000001 BFGS: 499 16:32:05 -184.395131 0.000000 BFGS: 500 16:32:05 -184.395131 0.000000 BFGS: 501 16:32:05 -184.395131 0.000000 BFGS: 502 16:32:05 -184.395131 0.000000 Minimization converged after 502 steps. Maximum force component: 5.538592171366387e-09 eV/Angstrom Maximum stress component: 1.7595125367939452e-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 1.29094969e-31 5.88991644e-01] [7.75607251e-01 5.00000000e-01 4.11008356e-01] [2.24392749e-01 5.00000000e-01 5.88991644e-01] [8.96034341e-01 7.85795466e-32 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 3.74188317e-32 1.39243685e-01] [3.15343648e-01 0.00000000e+00 8.60756315e-01] [1.84656352e-01 5.00000000e-01 1.39243685e-01] [8.15343648e-01 5.00000000e-01 8.60756315e-01] [6.21778109e-01 4.86444813e-32 7.18604928e-01] [3.78221891e-01 4.02252441e-32 2.81395072e-01] [1.21778109e-01 5.00000000e-01 7.18604928e-01] [8.78221891e-01 5.00000000e-01 2.81395072e-01] [4.15298791e-01 4.67735397e-32 7.53453472e-01] [5.84701209e-01 1.06643670e-31 2.46546528e-01] [9.15298791e-01 5.00000000e-01 7.53453472e-01] [8.47012094e-02 5.00000000e-01 2.46546528e-01]] cellpar = Cell([[10.78871051746298, -1.119301890679407e-16, -4.16592302772389], [3.9492900629394415e-17, 3.2940503680980706, -3.720579892839025e-17], [-5.2784553982846205, -1.4898398354701543e-17, 7.814492271722125]]) forces = [[ 4.65643535e-10 3.97929773e-26 -3.88001006e-09] [-4.65643535e-10 -3.97929773e-26 3.88001006e-09] [ 4.65643535e-10 3.97929773e-26 -3.88001006e-09] [-4.65643535e-10 -3.97929773e-26 3.88001006e-09] [ 8.26845783e-10 -2.11370357e-26 7.22099209e-10] [-8.26845783e-10 2.11371372e-26 -7.22099209e-10] [ 8.26845783e-10 -2.11371372e-26 7.22099209e-10] [-8.26845783e-10 2.11371372e-26 -7.22099209e-10] [ 3.05819942e-09 -6.36145181e-26 1.46313540e-09] [-3.05819942e-09 6.36145181e-26 -1.46313540e-09] [ 3.05819942e-09 -6.36145181e-26 1.46313540e-09] [-3.05819942e-09 6.36145181e-26 -1.46313540e-09] [-8.35563464e-10 7.93543113e-26 -5.53859217e-09] [ 8.35563464e-10 -7.93543925e-26 5.53859217e-09] [-8.35563464e-10 7.93543113e-26 -5.53859217e-09] [ 8.35563464e-10 -7.93543113e-26 5.53859217e-09] [-1.45092404e-09 -2.19705312e-26 3.63023912e-09] [ 1.45092404e-09 2.19705312e-26 -3.63023912e-09] [-1.45092404e-09 -2.19705312e-26 3.63023912e-09] [ 1.45092404e-09 2.19705312e-26 -3.63023912e-09]] stress = [ 1.33851998e-10 1.75951254e-10 -1.61474378e-10 -1.08370313e-27 1.71528253e-11 -1.29298663e-27] 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