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 18:20:45 -138.540769 5.4611 BFGS: 1 18:20:45 -141.412524 5.1272 BFGS: 2 18:20:45 -143.782579 4.8126 BFGS: 3 18:20:45 -145.803007 4.4627 BFGS: 4 18:20:45 -147.574801 4.0775 BFGS: 5 18:20:45 -149.158815 3.6971 BFGS: 6 18:20:45 -150.584002 3.2903 BFGS: 7 18:20:45 -151.870387 2.8403 BFGS: 8 18:20:45 -153.033152 2.3522 BFGS: 9 18:20:45 -154.082868 2.3668 BFGS: 10 18:20:45 -155.008009 2.3765 BFGS: 11 18:20:45 -155.741432 2.3704 BFGS: 12 18:20:45 -156.339715 2.3522 BFGS: 13 18:20:45 -156.842608 2.3262 BFGS: 14 18:20:45 -157.270484 2.2938 BFGS: 15 18:20:45 -157.528670 2.3390 BFGS: 16 18:20:45 -157.844854 2.4589 BFGS: 17 18:20:45 -158.147807 2.1952 BFGS: 18 18:20:45 -158.415671 2.1371 BFGS: 19 18:20:45 -158.658945 2.1028 BFGS: 20 18:20:46 -158.883914 2.0727 BFGS: 21 18:20:46 -159.095010 2.0447 BFGS: 22 18:20:46 -159.295114 2.0176 BFGS: 23 18:20:46 -159.486138 1.9904 BFGS: 24 18:20:46 -159.669389 1.9626 BFGS: 25 18:20:46 -159.845795 1.9338 BFGS: 26 18:20:46 -160.016048 1.9039 BFGS: 27 18:20:46 -160.180689 1.8727 BFGS: 28 18:20:46 -160.340153 1.8403 BFGS: 29 18:20:46 -160.494804 1.8066 BFGS: 30 18:20:46 -160.644951 1.7718 BFGS: 31 18:20:46 -160.790854 1.7359 BFGS: 32 18:20:46 -160.932738 1.6990 BFGS: 33 18:20:46 -161.070791 1.6612 BFGS: 34 18:20:46 -161.205175 1.6224 BFGS: 35 18:20:46 -161.336024 1.5829 BFGS: 36 18:20:46 -161.463448 1.5426 BFGS: 37 18:20:46 -161.587542 1.5017 BFGS: 38 18:20:46 -161.708380 1.4600 BFGS: 39 18:20:46 -161.826025 1.4178 BFGS: 40 18:20:46 -161.940526 1.3749 BFGS: 41 18:20:46 -162.051923 1.3315 BFGS: 42 18:20:46 -162.160249 1.2876 BFGS: 43 18:20:46 -162.265529 1.2432 BFGS: 44 18:20:46 -162.367781 1.1983 BFGS: 45 18:20:46 -162.467022 1.1529 BFGS: 46 18:20:46 -162.563262 1.1072 BFGS: 47 18:20:46 -162.656510 1.0610 BFGS: 48 18:20:46 -162.746771 1.0145 BFGS: 49 18:20:46 -162.834050 0.9677 BFGS: 50 18:20:46 -162.918347 0.9206 BFGS: 51 18:20:46 -162.999664 0.8733 BFGS: 52 18:20:46 -163.078000 0.8257 BFGS: 53 18:20:46 -163.153354 0.7780 BFGS: 54 18:20:46 -163.225721 0.7301 BFGS: 55 18:20:46 -163.295100 0.6821 BFGS: 56 18:20:46 -163.361487 0.6341 BFGS: 57 18:20:46 -163.424877 0.5861 BFGS: 58 18:20:46 -163.485267 0.5382 BFGS: 59 18:20:46 -163.542654 0.4906 BFGS: 60 18:20:46 -163.602139 1.3803 BFGS: 61 18:20:46 -163.657359 1.8572 BFGS: 62 18:20:46 -163.706494 2.0032 BFGS: 63 18:20:46 -163.754691 2.2373 BFGS: 64 18:20:46 -163.802573 2.5412 BFGS: 65 18:20:46 -163.853167 2.9747 BFGS: 66 18:20:46 -163.918072 3.7301 BFGS: 67 18:20:46 -164.032524 5.0411 BFGS: 68 18:20:46 -164.110572 5.4594 BFGS: 69 18:20:46 -164.202500 5.7129 BFGS: 70 18:20:46 -164.296622 5.5618 BFGS: 71 18:20:46 -164.392341 4.8370 BFGS: 72 18:20:46 -164.481381 3.3878 BFGS: 73 18:20:46 -164.567206 1.8426 BFGS: 74 18:20:46 -164.683226 1.2232 BFGS: 75 18:20:46 -164.836778 1.6177 BFGS: 76 18:20:46 -164.996779 1.8817 BFGS: 77 18:20:46 -165.165210 2.0798 BFGS: 78 18:20:46 -165.340941 2.2445 BFGS: 79 18:20:46 -165.523406 2.3877 BFGS: 80 18:20:46 -165.712744 2.5150 BFGS: 81 18:20:46 -165.904882 2.6220 BFGS: 82 18:20:47 -166.095298 2.6875 BFGS: 83 18:20:47 -166.284877 2.6900 BFGS: 84 18:20:47 -166.479539 2.6151 BFGS: 85 18:20:47 -166.685862 2.4823 BFGS: 86 18:20:47 -166.920217 2.8339 BFGS: 87 18:20:47 -167.296264 2.9073 BFGS: 88 18:20:47 -167.771727 2.6881 BFGS: 89 18:20:47 -168.261923 2.6830 BFGS: 90 18:20:47 -168.729552 2.7906 BFGS: 91 18:20:47 -169.170627 2.7427 BFGS: 92 18:20:47 -169.595256 2.5296 BFGS: 93 18:20:47 -170.021206 2.0708 BFGS: 94 18:20:47 -170.373886 1.5479 BFGS: 95 18:20:47 -170.678795 1.2930 BFGS: 96 18:20:47 -170.852363 1.2186 BFGS: 97 18:20:47 -170.993045 1.1625 BFGS: 98 18:20:47 -171.112481 1.2024 BFGS: 99 18:20:47 -171.213658 1.2410 BFGS: 100 18:20:47 -171.303142 1.2511 BFGS: 101 18:20:47 -171.388407 1.2271 BFGS: 102 18:20:47 -171.472253 1.1709 BFGS: 103 18:20:47 -171.549246 1.0891 BFGS: 104 18:20:47 -171.618092 0.9856 BFGS: 105 18:20:47 -171.676412 1.0494 BFGS: 106 18:20:47 -171.722115 1.1963 BFGS: 107 18:20:47 -171.754214 1.3356 BFGS: 108 18:20:47 -171.773532 1.4366 BFGS: 109 18:20:47 -171.784066 1.4260 BFGS: 110 18:20:47 -171.805386 1.3326 BFGS: 111 18:20:47 -171.819920 1.2240 BFGS: 112 18:20:47 -171.838814 1.0621 BFGS: 113 18:20:47 -171.852438 0.9518 BFGS: 114 18:20:47 -171.864488 0.9283 BFGS: 115 18:20:47 -171.873159 0.9072 BFGS: 116 18:20:47 -171.879457 0.9270 BFGS: 117 18:20:47 -171.885870 0.9367 BFGS: 118 18:20:47 -171.890503 0.9137 BFGS: 119 18:20:47 -171.894645 0.8724 BFGS: 120 18:20:47 -171.896112 0.8677 BFGS: 121 18:20:47 -171.899817 0.8888 BFGS: 122 18:20:47 -171.902445 0.9336 BFGS: 123 18:20:47 -171.904597 0.9889 BFGS: 124 18:20:47 -171.906039 1.0205 BFGS: 125 18:20:47 -171.907812 1.0405 BFGS: 126 18:20:47 -171.909885 1.0405 BFGS: 127 18:20:47 -171.913718 1.0225 BFGS: 128 18:20:47 -171.920077 0.9936 BFGS: 129 18:20:47 -171.927111 0.9796 BFGS: 130 18:20:47 -171.934664 0.9793 BFGS: 131 18:20:47 -171.942502 1.0070 BFGS: 132 18:20:47 -171.950457 1.0477 BFGS: 133 18:20:47 -171.958439 1.0860 BFGS: 134 18:20:47 -171.966475 1.1225 BFGS: 135 18:20:47 -171.974675 1.1585 BFGS: 136 18:20:47 -171.983125 1.1946 BFGS: 137 18:20:47 -171.991831 1.2307 BFGS: 138 18:20:47 -172.000772 1.2661 BFGS: 139 18:20:47 -172.009930 1.3008 BFGS: 140 18:20:47 -172.019287 1.3347 BFGS: 141 18:20:47 -172.028827 1.3680 BFGS: 142 18:20:47 -172.038528 1.4009 BFGS: 143 18:20:47 -172.048365 1.4337 BFGS: 144 18:20:47 -172.058307 1.4664 BFGS: 145 18:20:47 -172.068323 1.4993 BFGS: 146 18:20:47 -172.078377 1.5325 BFGS: 147 18:20:47 -172.088427 1.5660 BFGS: 148 18:20:47 -172.098370 1.5995 BFGS: 149 18:20:47 -172.110011 1.6381 BFGS: 150 18:20:47 -172.122046 1.6739 BFGS: 151 18:20:47 -172.134202 1.7104 BFGS: 152 18:20:47 -172.146525 1.7491 BFGS: 153 18:20:47 -172.159567 1.7900 BFGS: 154 18:20:47 -172.173676 1.8342 BFGS: 155 18:20:47 -172.189024 1.8793 BFGS: 156 18:20:47 -172.205700 1.9244 BFGS: 157 18:20:47 -172.223689 1.9672 BFGS: 158 18:20:47 -172.242871 2.0062 BFGS: 159 18:20:47 -172.263062 2.0396 BFGS: 160 18:20:47 -172.284038 2.0666 BFGS: 161 18:20:47 -172.305582 2.0866 BFGS: 162 18:20:47 -172.327511 2.0997 BFGS: 163 18:20:47 -172.349691 2.1064 BFGS: 164 18:20:47 -172.372040 2.1072 BFGS: 165 18:20:47 -172.394533 2.1029 BFGS: 166 18:20:47 -172.417194 2.0942 BFGS: 167 18:20:47 -172.439891 2.0834 BFGS: 168 18:20:47 -172.462616 2.0698 BFGS: 169 18:20:47 -172.485311 2.0544 BFGS: 170 18:20:47 -172.507996 2.0368 BFGS: 171 18:20:47 -172.530612 2.0178 BFGS: 172 18:20:47 -172.553187 1.9967 BFGS: 173 18:20:47 -172.575654 1.9746 BFGS: 174 18:20:47 -172.598057 1.9506 BFGS: 175 18:20:47 -172.620307 1.9258 BFGS: 176 18:20:47 -172.642483 1.8992 BFGS: 177 18:20:47 -172.664452 1.8721 BFGS: 178 18:20:47 -172.686350 1.8431 BFGS: 179 18:20:47 -172.707978 1.8139 BFGS: 180 18:20:47 -172.729533 1.7831 BFGS: 181 18:20:47 -172.750795 1.7517 BFGS: 182 18:20:48 -172.771940 1.7193 BFGS: 183 18:20:48 -172.792016 1.6454 BFGS: 184 18:20:48 -172.812485 1.6023 BFGS: 185 18:20:48 -172.832660 1.5581 BFGS: 186 18:20:48 -172.852646 1.5143 BFGS: 187 18:20:48 -172.872419 1.4692 BFGS: 188 18:20:48 -172.892068 1.4244 BFGS: 189 18:20:48 -172.911545 1.3789 BFGS: 190 18:20:48 -172.930907 1.3334 BFGS: 191 18:20:48 -172.950130 1.2884 BFGS: 192 18:20:48 -172.969221 1.2452 BFGS: 193 18:20:48 -172.988135 1.2087 BFGS: 194 18:20:48 -173.007021 1.1986 BFGS: 195 18:20:48 -173.026033 1.1967 BFGS: 196 18:20:48 -173.045115 1.2353 BFGS: 197 18:20:48 -173.064239 1.4244 BFGS: 198 18:20:48 -173.083384 1.6201 BFGS: 199 18:20:48 -173.102532 1.8226 BFGS: 200 18:20:48 -173.121667 2.0327 BFGS: 201 18:20:48 -173.140784 2.2515 BFGS: 202 18:20:48 -173.159888 2.4801 BFGS: 203 18:20:48 -173.178996 2.7196 BFGS: 204 18:20:48 -173.198131 2.9708 BFGS: 205 18:20:48 -173.217324 3.2347 BFGS: 206 18:20:48 -173.236611 3.5119 BFGS: 207 18:20:48 -173.256036 3.8034 BFGS: 208 18:20:48 -173.275650 4.1099 BFGS: 209 18:20:48 -173.295507 4.4320 BFGS: 210 18:20:48 -173.315672 4.7705 BFGS: 211 18:20:48 -173.336214 5.1262 BFGS: 212 18:20:48 -173.357212 5.4998 BFGS: 213 18:20:48 -173.378752 5.8921 BFGS: 214 18:20:48 -173.400931 6.3038 BFGS: 215 18:20:48 -173.423857 6.7355 BFGS: 216 18:20:48 -173.447649 7.1879 BFGS: 217 18:20:48 -173.472433 7.6616 BFGS: 218 18:20:48 -173.498344 8.1571 BFGS: 219 18:20:48 -173.525510 8.6750 BFGS: 220 18:20:48 -173.554036 9.2160 BFGS: 221 18:20:48 -173.583975 9.7812 BFGS: 222 18:20:48 -173.615338 10.3719 BFGS: 223 18:20:48 -173.648136 10.9884 BFGS: 224 18:20:48 -173.682388 11.6307 BFGS: 225 18:20:48 -173.718119 12.2982 BFGS: 226 18:20:48 -173.755356 12.9902 BFGS: 227 18:20:48 -173.794130 13.7053 BFGS: 228 18:20:48 -173.834476 14.4419 BFGS: 229 18:20:48 -173.876429 15.1981 BFGS: 230 18:20:48 -173.920028 15.9713 BFGS: 231 18:20:48 -173.965313 16.7585 BFGS: 232 18:20:48 -174.012322 17.5563 BFGS: 233 18:20:48 -174.061068 18.3606 BFGS: 234 18:20:48 -174.111480 19.1653 BFGS: 235 18:20:48 -174.163394 19.9626 BFGS: 236 18:20:48 -174.216586 20.7436 BFGS: 237 18:20:48 -174.270825 21.5001 BFGS: 238 18:20:48 -174.325920 22.2251 BFGS: 239 18:20:49 -174.381728 22.9138 BFGS: 240 18:20:49 -174.438136 23.5627 BFGS: 241 18:20:49 -174.495043 24.1697 BFGS: 242 18:20:49 -174.552351 24.7330 BFGS: 243 18:20:49 -174.609965 25.2516 BFGS: 244 18:20:49 -174.667789 25.7250 BFGS: 245 18:20:49 -174.725733 26.1529 BFGS: 246 18:20:49 -174.783705 26.5355 BFGS: 247 18:20:49 -174.841615 26.8732 BFGS: 248 18:20:49 -174.899246 27.1609 BFGS: 249 18:20:49 -174.956662 27.4107 BFGS: 250 18:20:49 -175.013979 27.6229 BFGS: 251 18:20:49 -175.071019 27.7993 BFGS: 252 18:20:49 -175.126519 27.9375 BFGS: 253 18:20:49 -175.181297 28.0436 BFGS: 254 18:20:49 -175.234590 28.1180 BFGS: 255 18:20:49 -175.287639 28.1656 BFGS: 256 18:20:49 -175.339055 28.1870 BFGS: 257 18:20:49 -175.390893 28.1845 BFGS: 258 18:20:49 -175.440659 28.1621 BFGS: 259 18:20:49 -175.491687 28.1154 BFGS: 260 18:20:49 -175.540148 28.0563 BFGS: 261 18:20:49 -175.590317 27.9712 BFGS: 262 18:20:49 -175.638113 27.8791 BFGS: 263 18:20:49 -175.687221 27.7626 BFGS: 264 18:20:49 -175.734735 27.6400 BFGS: 265 18:20:49 -175.782972 27.4970 BFGS: 266 18:20:49 -175.830261 27.3472 BFGS: 267 18:20:49 -175.877900 27.1809 BFGS: 268 18:20:49 -175.924970 27.0073 BFGS: 269 18:20:49 -175.972185 26.8103 BFGS: 270 18:20:49 -176.021780 26.5528 BFGS: 271 18:20:49 -176.077389 26.3119 BFGS: 272 18:20:49 -176.125735 26.0507 BFGS: 273 18:20:49 -176.176007 25.7824 BFGS: 274 18:20:49 -176.224973 25.5131 BFGS: 275 18:20:49 -176.274030 25.2323 BFGS: 276 18:20:49 -176.322592 24.9486 BFGS: 277 18:20:49 -176.370977 24.6567 BFGS: 278 18:20:49 -176.419008 24.3610 BFGS: 279 18:20:49 -176.466783 24.0596 BFGS: 280 18:20:49 -176.514242 23.7548 BFGS: 281 18:20:49 -176.561417 23.4460 BFGS: 282 18:20:49 -176.608288 23.1345 BFGS: 283 18:20:49 -176.654866 22.8202 BFGS: 284 18:20:49 -176.701147 22.5039 BFGS: 285 18:20:49 -176.747135 22.1858 BFGS: 286 18:20:49 -176.792832 21.8664 BFGS: 287 18:20:49 -176.838242 21.5461 BFGS: 288 18:20:49 -176.883368 21.2252 BFGS: 289 18:20:49 -176.928218 20.9039 BFGS: 290 18:20:49 -176.972795 20.5826 BFGS: 291 18:20:49 -177.017108 20.2615 BFGS: 292 18:20:49 -177.061164 19.9409 BFGS: 293 18:20:49 -177.104972 19.6210 BFGS: 294 18:20:49 -177.148543 19.3019 BFGS: 295 18:20:49 -177.191887 18.9839 BFGS: 296 18:20:49 -177.235016 18.6671 BFGS: 297 18:20:49 -177.277944 18.3516 BFGS: 298 18:20:49 -177.320685 18.0375 BFGS: 299 18:20:49 -177.363254 17.7250 BFGS: 300 18:20:50 -177.405668 17.4142 BFGS: 301 18:20:50 -177.447945 17.1051 BFGS: 302 18:20:50 -177.490105 16.7977 BFGS: 303 18:20:50 -177.532167 16.4922 BFGS: 304 18:20:50 -177.574156 16.1888 BFGS: 305 18:20:50 -177.616087 15.8884 BFGS: 306 18:20:50 -177.657968 15.5921 BFGS: 307 18:20:50 -177.699852 15.3001 BFGS: 308 18:20:50 -177.742045 15.0107 BFGS: 309 18:20:50 -177.784957 14.7202 BFGS: 310 18:20:50 -177.828834 14.4314 BFGS: 311 18:20:50 -177.873776 14.1526 BFGS: 312 18:20:50 -177.919859 13.8962 BFGS: 313 18:20:50 -177.967226 13.6713 BFGS: 314 18:20:50 -178.015204 13.4577 BFGS: 315 18:20:50 -178.068331 13.2198 BFGS: 316 18:20:50 -178.127282 12.9355 BFGS: 317 18:20:50 -178.191228 12.6295 BFGS: 318 18:20:50 -178.259225 12.2809 BFGS: 319 18:20:50 -178.322760 11.8103 BFGS: 320 18:20:50 -178.418811 11.4281 BFGS: 321 18:20:50 -178.510250 11.0331 BFGS: 322 18:20:50 -178.600571 10.6475 BFGS: 323 18:20:50 -178.690890 10.2704 BFGS: 324 18:20:50 -178.781923 9.8986 BFGS: 325 18:20:50 -178.873891 9.5322 BFGS: 326 18:20:50 -178.966890 9.1697 BFGS: 327 18:20:50 -179.060823 8.8115 BFGS: 328 18:20:50 -179.155592 8.4575 BFGS: 329 18:20:50 -179.251039 8.1085 BFGS: 330 18:20:50 -179.347024 7.7652 BFGS: 331 18:20:50 -179.443384 7.4290 BFGS: 332 18:20:50 -179.539967 7.1011 BFGS: 333 18:20:50 -179.636604 6.7833 BFGS: 334 18:20:50 -179.733131 6.4774 BFGS: 335 18:20:50 -179.829386 6.1853 BFGS: 336 18:20:50 -179.925252 5.9080 BFGS: 337 18:20:50 -180.020755 5.6444 BFGS: 338 18:20:50 -180.116096 5.3914 BFGS: 339 18:20:50 -180.211210 5.1479 BFGS: 340 18:20:50 -180.306051 4.9128 BFGS: 341 18:20:50 -180.400538 4.6854 BFGS: 342 18:20:50 -180.494595 4.4655 BFGS: 343 18:20:50 -180.588135 4.2528 BFGS: 344 18:20:50 -180.681070 4.0473 BFGS: 345 18:20:50 -180.773310 3.8491 BFGS: 346 18:20:50 -180.864767 3.6582 BFGS: 347 18:20:50 -180.955355 3.4749 BFGS: 348 18:20:50 -181.044991 3.2994 BFGS: 349 18:20:50 -181.133600 3.1318 BFGS: 350 18:20:50 -181.221114 2.9725 BFGS: 351 18:20:50 -181.307476 2.8215 BFGS: 352 18:20:50 -181.392638 2.6788 BFGS: 353 18:20:50 -181.476565 2.5441 BFGS: 354 18:20:50 -181.559227 2.4172 BFGS: 355 18:20:50 -181.640605 2.2971 BFGS: 356 18:20:50 -181.720681 2.1829 BFGS: 357 18:20:50 -181.799436 2.0734 BFGS: 358 18:20:50 -181.876847 1.9673 BFGS: 359 18:20:50 -181.952881 1.8633 BFGS: 360 18:20:50 -182.027496 1.7601 BFGS: 361 18:20:50 -182.100647 1.6569 BFGS: 362 18:20:50 -182.172290 1.6047 BFGS: 363 18:20:51 -182.242402 1.6330 BFGS: 364 18:20:51 -182.310979 1.6591 BFGS: 365 18:20:51 -182.378056 1.6826 BFGS: 366 18:20:51 -182.443733 1.7031 BFGS: 367 18:20:51 -182.508214 1.7199 BFGS: 368 18:20:51 -182.570578 1.7317 BFGS: 369 18:20:51 -182.588847 2.0468 BFGS: 370 18:20:51 -182.640649 1.9603 BFGS: 371 18:20:51 -182.700311 1.8218 BFGS: 372 18:20:51 -182.759673 1.7190 BFGS: 373 18:20:51 -182.822789 1.6289 BFGS: 374 18:20:51 -182.886949 1.5492 BFGS: 375 18:20:51 -182.950618 1.4776 BFGS: 376 18:20:51 -183.012943 1.4183 BFGS: 377 18:20:51 -183.072932 1.3627 BFGS: 378 18:20:51 -183.130422 1.3091 BFGS: 379 18:20:51 -183.185555 1.2572 BFGS: 380 18:20:51 -183.238468 1.2066 BFGS: 381 18:20:51 -183.289262 1.1570 BFGS: 382 18:20:51 -183.338011 1.1082 BFGS: 383 18:20:51 -183.384755 1.1007 BFGS: 384 18:20:51 -183.429517 1.1116 BFGS: 385 18:20:51 -183.472304 1.1225 BFGS: 386 18:20:51 -183.513116 1.1329 BFGS: 387 18:20:51 -183.551952 1.1424 BFGS: 388 18:20:51 -183.588818 1.1507 BFGS: 389 18:20:51 -183.623730 1.1575 BFGS: 390 18:20:51 -183.656716 1.1629 BFGS: 391 18:20:51 -183.687821 1.1669 BFGS: 392 18:20:51 -183.717095 1.1696 BFGS: 393 18:20:51 -183.744600 1.1714 BFGS: 394 18:20:51 -183.770401 1.1723 BFGS: 395 18:20:51 -183.794569 1.1726 BFGS: 396 18:20:51 -183.817178 1.1724 BFGS: 397 18:20:51 -183.838279 1.1694 BFGS: 398 18:20:51 -183.857687 1.1587 BFGS: 399 18:20:51 -183.874894 1.1404 BFGS: 400 18:20:51 -183.889607 1.1214 BFGS: 401 18:20:51 -183.902543 1.1008 BFGS: 402 18:20:51 -183.914173 1.1029 BFGS: 403 18:20:51 -183.924985 1.1034 BFGS: 404 18:20:51 -183.935425 1.1007 BFGS: 405 18:20:51 -183.945882 1.0940 BFGS: 406 18:20:51 -183.956687 1.0835 BFGS: 407 18:20:51 -183.968100 1.0688 BFGS: 408 18:20:51 -183.980311 1.0498 BFGS: 409 18:20:51 -183.993448 1.0264 BFGS: 410 18:20:51 -184.007588 0.9983 BFGS: 411 18:20:51 -184.022762 0.9657 BFGS: 412 18:20:51 -184.038988 0.9218 BFGS: 413 18:20:51 -184.056210 0.8883 BFGS: 414 18:20:51 -184.074016 0.8605 BFGS: 415 18:20:51 -184.091914 0.8327 BFGS: 416 18:20:51 -184.109837 0.8036 BFGS: 417 18:20:51 -184.127731 0.7727 BFGS: 418 18:20:51 -184.145553 0.7395 BFGS: 419 18:20:51 -184.163253 0.7038 BFGS: 420 18:20:51 -184.180792 0.6652 BFGS: 421 18:20:51 -184.198136 0.6233 BFGS: 422 18:20:51 -184.215258 0.5774 BFGS: 423 18:20:51 -184.232147 0.5268 BFGS: 424 18:20:51 -184.248770 0.4700 BFGS: 425 18:20:51 -184.264779 0.4066 BFGS: 426 18:20:52 -184.280230 0.3763 BFGS: 427 18:20:52 -184.294591 0.4832 BFGS: 428 18:20:52 -184.307644 0.5907 BFGS: 429 18:20:52 -184.317937 0.6146 BFGS: 430 18:20:52 -184.325599 0.5976 BFGS: 431 18:20:52 -184.331852 0.5669 BFGS: 432 18:20:52 -184.336228 0.5337 BFGS: 433 18:20:52 -184.339607 0.4612 BFGS: 434 18:20:52 -184.340346 0.4446 BFGS: 435 18:20:52 -184.340736 0.4465 BFGS: 436 18:20:52 -184.341166 0.4579 BFGS: 437 18:20:52 -184.341430 0.4680 BFGS: 438 18:20:52 -184.341553 0.4734 BFGS: 439 18:20:52 -184.341623 0.4680 BFGS: 440 18:20:52 -184.341691 0.4673 BFGS: 441 18:20:52 -184.341745 0.4711 BFGS: 442 18:20:52 -184.341779 0.4744 BFGS: 443 18:20:52 -184.341803 0.4772 BFGS: 444 18:20:52 -184.341827 0.4797 BFGS: 445 18:20:52 -184.341850 0.4816 BFGS: 446 18:20:52 -184.341866 0.4821 BFGS: 447 18:20:52 -184.341874 0.4816 BFGS: 448 18:20:52 -184.341879 0.4806 BFGS: 449 18:20:52 -184.341882 0.4795 BFGS: 450 18:20:52 -184.341884 0.4784 BFGS: 451 18:20:52 -184.341886 0.4773 BFGS: 452 18:20:52 -184.341888 0.4765 BFGS: 453 18:20:52 -184.341890 0.4758 BFGS: 454 18:20:52 -184.341891 0.4754 BFGS: 455 18:20:52 -184.341892 0.4752 BFGS: 456 18:20:52 -184.341892 0.4752 BFGS: 457 18:20:52 -184.341892 0.4752 BFGS: 458 18:20:52 -184.341892 0.4752 BFGS: 459 18:20:52 -184.341893 0.4752 BFGS: 460 18:20:52 -184.341893 0.4752 BFGS: 461 18:20:52 -184.341893 0.4752 BFGS: 462 18:20:52 -184.341893 0.4752 BFGS: 463 18:20:52 -184.341893 0.4752 BFGS: 464 18:20:52 -184.341893 0.4752 BFGS: 465 18:20:52 -184.341893 0.4752 BFGS: 466 18:20:52 -184.341893 0.4752 BFGS: 467 18:20:52 -184.341893 0.4752 BFGS: 468 18:20:52 -184.341893 0.4752 BFGS: 469 18:20:52 -184.341893 0.4752 BFGS: 470 18:20:52 -184.341893 0.4752 BFGS: 471 18:20:52 -184.341893 0.4752 BFGS: 472 18:20:52 -184.341893 0.4752 BFGS: 473 18:20:52 -184.341893 0.4752 BFGS: 474 18:20:52 -184.341893 0.4752 BFGS: 475 18:20:52 -184.341893 0.4751 BFGS: 476 18:20:52 -184.341893 0.4751 BFGS: 477 18:20:52 -184.341894 0.4751 BFGS: 478 18:20:52 -184.341895 0.4751 BFGS: 479 18:20:52 -184.341900 0.4750 BFGS: 480 18:20:52 -184.341911 0.4748 BFGS: 481 18:20:52 -184.341941 0.4745 BFGS: 482 18:20:52 -184.342018 0.4737 BFGS: 483 18:20:52 -184.342220 0.4720 BFGS: 484 18:20:52 -184.342744 0.4818 BFGS: 485 18:20:52 -184.344091 0.5029 BFGS: 486 18:20:52 -184.347448 0.5246 BFGS: 487 18:20:53 -184.355068 0.5232 BFGS: 488 18:20:53 -184.365154 0.4659 BFGS: 489 18:20:53 -184.378271 0.3283 BFGS: 490 18:20:53 -184.391780 0.0993 BFGS: 491 18:20:53 -184.394513 0.0343 BFGS: 492 18:20:53 -184.395116 0.0142 BFGS: 493 18:20:53 -184.395130 0.0019 BFGS: 494 18:20:53 -184.395131 0.0005 BFGS: 495 18:20:53 -184.395131 0.0001 BFGS: 496 18:20:53 -184.395131 0.0000 BFGS: 497 18:20:53 -184.395131 0.0000 BFGS: 498 18:20:53 -184.395131 0.0000 BFGS: 499 18:20:53 -184.395131 0.0000 BFGS: 500 18:20:53 -184.395131 0.0000 BFGS: 501 18:20:53 -184.395131 0.0000 BFGS: 502 18:20:53 -184.395131 0.0000 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