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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 ==== 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 18:12:54 -138.540769 5.4611 BFGS: 1 18:12:54 -141.412524 5.1272 BFGS: 2 18:12:54 -143.782579 4.8126 BFGS: 3 18:12:54 -145.803007 4.4627 BFGS: 4 18:12:54 -147.574801 4.0775 BFGS: 5 18:12:54 -149.158815 3.6971 BFGS: 6 18:12:54 -150.584002 3.2903 BFGS: 7 18:12:54 -151.870387 2.8403 BFGS: 8 18:12:54 -153.033152 2.3522 BFGS: 9 18:12:54 -154.082868 2.3668 BFGS: 10 18:12:54 -155.008009 2.3765 BFGS: 11 18:12:54 -155.741432 2.3704 BFGS: 12 18:12:54 -156.339715 2.3522 BFGS: 13 18:12:54 -156.842608 2.3262 BFGS: 14 18:12:54 -157.270484 2.2938 BFGS: 15 18:12:54 -157.528670 2.3390 BFGS: 16 18:12:54 -157.844854 2.4589 BFGS: 17 18:12:54 -158.147807 2.1952 BFGS: 18 18:12:54 -158.415672 2.1371 BFGS: 19 18:12:54 -158.658945 2.1028 BFGS: 20 18:12:54 -158.883914 2.0727 BFGS: 21 18:12:54 -159.095010 2.0447 BFGS: 22 18:12:54 -159.295114 2.0176 BFGS: 23 18:12:54 -159.486138 1.9904 BFGS: 24 18:12:54 -159.669389 1.9626 BFGS: 25 18:12:54 -159.845795 1.9338 BFGS: 26 18:12:54 -160.016048 1.9039 BFGS: 27 18:12:54 -160.180689 1.8727 BFGS: 28 18:12:54 -160.340153 1.8403 BFGS: 29 18:12:54 -160.494804 1.8066 BFGS: 30 18:12:54 -160.644951 1.7718 BFGS: 31 18:12:54 -160.790854 1.7359 BFGS: 32 18:12:54 -160.932738 1.6990 BFGS: 33 18:12:54 -161.070792 1.6612 BFGS: 34 18:12:54 -161.205175 1.6224 BFGS: 35 18:12:54 -161.336024 1.5829 BFGS: 36 18:12:54 -161.463448 1.5426 BFGS: 37 18:12:54 -161.587542 1.5017 BFGS: 38 18:12:54 -161.708380 1.4600 BFGS: 39 18:12:54 -161.826025 1.4178 BFGS: 40 18:12:54 -161.940526 1.3749 BFGS: 41 18:12:54 -162.051923 1.3315 BFGS: 42 18:12:54 -162.160249 1.2876 BFGS: 43 18:12:54 -162.265529 1.2432 BFGS: 44 18:12:54 -162.367781 1.1983 BFGS: 45 18:12:54 -162.467022 1.1529 BFGS: 46 18:12:54 -162.563262 1.1072 BFGS: 47 18:12:54 -162.656510 1.0610 BFGS: 48 18:12:54 -162.746771 1.0145 BFGS: 49 18:12:54 -162.834050 0.9677 BFGS: 50 18:12:54 -162.918347 0.9206 BFGS: 51 18:12:54 -162.999664 0.8733 BFGS: 52 18:12:54 -163.078001 0.8257 BFGS: 53 18:12:54 -163.153354 0.7780 BFGS: 54 18:12:54 -163.225721 0.7301 BFGS: 55 18:12:55 -163.295100 0.6821 BFGS: 56 18:12:55 -163.361487 0.6341 BFGS: 57 18:12:55 -163.424877 0.5861 BFGS: 58 18:12:55 -163.485267 0.5382 BFGS: 59 18:12:55 -163.542654 0.4906 BFGS: 60 18:12:55 -163.602139 1.3803 BFGS: 61 18:12:55 -163.657359 1.8572 BFGS: 62 18:12:55 -163.706494 2.0032 BFGS: 63 18:12:55 -163.754691 2.2373 BFGS: 64 18:12:55 -163.802573 2.5412 BFGS: 65 18:12:55 -163.853167 2.9747 BFGS: 66 18:12:55 -163.918072 3.7301 BFGS: 67 18:12:55 -164.032523 5.0411 BFGS: 68 18:12:55 -164.110571 5.4594 BFGS: 69 18:12:55 -164.202499 5.7128 BFGS: 70 18:12:55 -164.296620 5.5617 BFGS: 71 18:12:55 -164.392339 4.8370 BFGS: 72 18:12:55 -164.481376 3.3878 BFGS: 73 18:12:55 -164.567197 1.8427 BFGS: 74 18:12:55 -164.683219 1.2232 BFGS: 75 18:12:55 -164.836761 1.6177 BFGS: 76 18:12:55 -164.996754 1.8817 BFGS: 77 18:12:55 -165.165178 2.0798 BFGS: 78 18:12:55 -165.340904 2.2445 BFGS: 79 18:12:55 -165.523364 2.3876 BFGS: 80 18:12:55 -165.712698 2.5150 BFGS: 81 18:12:55 -165.904834 2.6219 BFGS: 82 18:12:55 -166.095248 2.6875 BFGS: 83 18:12:55 -166.284822 2.6900 BFGS: 84 18:12:55 -166.479474 2.6151 BFGS: 85 18:12:55 -166.685780 2.4823 BFGS: 86 18:12:55 -166.920098 2.8339 BFGS: 87 18:12:55 -167.296095 2.9073 BFGS: 88 18:12:55 -167.771535 2.6882 BFGS: 89 18:12:55 -168.261718 2.6831 BFGS: 90 18:12:55 -168.729344 2.7908 BFGS: 91 18:12:55 -169.170417 2.7429 BFGS: 92 18:12:55 -169.595056 2.5299 BFGS: 93 18:12:55 -170.021038 2.0713 BFGS: 94 18:12:55 -170.373731 1.5479 BFGS: 95 18:12:55 -170.678739 1.2930 BFGS: 96 18:12:55 -170.852318 1.2186 BFGS: 97 18:12:55 -170.993010 1.1625 BFGS: 98 18:12:55 -171.112457 1.2024 BFGS: 99 18:12:55 -171.213639 1.2411 BFGS: 100 18:12:55 -171.303127 1.2512 BFGS: 101 18:12:55 -171.388397 1.2271 BFGS: 102 18:12:55 -171.472248 1.1709 BFGS: 103 18:12:55 -171.549244 1.0891 BFGS: 104 18:12:55 -171.618093 0.9857 BFGS: 105 18:12:55 -171.676414 1.0494 BFGS: 106 18:12:55 -171.722119 1.1963 BFGS: 107 18:12:55 -171.754221 1.3356 BFGS: 108 18:12:55 -171.773544 1.4366 BFGS: 109 18:12:55 -171.784078 1.4261 BFGS: 110 18:12:55 -171.805402 1.3326 BFGS: 111 18:12:55 -171.819931 1.2240 BFGS: 112 18:12:55 -171.838821 1.0622 BFGS: 113 18:12:55 -171.852444 0.9520 BFGS: 114 18:12:55 -171.864499 0.9283 BFGS: 115 18:12:55 -171.873177 0.9073 BFGS: 116 18:12:55 -171.879481 0.9270 BFGS: 117 18:12:55 -171.885892 0.9368 BFGS: 118 18:12:55 -171.890522 0.9138 BFGS: 119 18:12:55 -171.894668 0.8724 BFGS: 120 18:12:55 -171.896133 0.8677 BFGS: 121 18:12:55 -171.899844 0.8889 BFGS: 122 18:12:55 -171.902471 0.9337 BFGS: 123 18:12:55 -171.904622 0.9890 BFGS: 124 18:12:55 -171.906064 1.0205 BFGS: 125 18:12:55 -171.907837 1.0406 BFGS: 126 18:12:55 -171.909911 1.0405 BFGS: 127 18:12:55 -171.913748 1.0224 BFGS: 128 18:12:55 -171.920112 0.9936 BFGS: 129 18:12:55 -171.927144 0.9796 BFGS: 130 18:12:55 -171.934696 0.9794 BFGS: 131 18:12:55 -171.942533 1.0071 BFGS: 132 18:12:55 -171.950487 1.0478 BFGS: 133 18:12:55 -171.958467 1.0861 BFGS: 134 18:12:55 -171.966502 1.1226 BFGS: 135 18:12:55 -171.974701 1.1585 BFGS: 136 18:12:55 -171.983149 1.1947 BFGS: 137 18:12:55 -171.991855 1.2307 BFGS: 138 18:12:55 -172.000795 1.2661 BFGS: 139 18:12:55 -172.009951 1.3007 BFGS: 140 18:12:55 -172.019308 1.3346 BFGS: 141 18:12:55 -172.028847 1.3679 BFGS: 142 18:12:55 -172.038548 1.4008 BFGS: 143 18:12:55 -172.048385 1.4335 BFGS: 144 18:12:55 -172.058327 1.4662 BFGS: 145 18:12:55 -172.068343 1.4991 BFGS: 146 18:12:55 -172.078397 1.5322 BFGS: 147 18:12:55 -172.088447 1.5657 BFGS: 148 18:12:55 -172.098393 1.5992 BFGS: 149 18:12:55 -172.110028 1.6377 BFGS: 150 18:12:55 -172.122046 1.6734 BFGS: 151 18:12:55 -172.134189 1.7099 BFGS: 152 18:12:55 -172.146510 1.7487 BFGS: 153 18:12:55 -172.159560 1.7898 BFGS: 154 18:12:55 -172.173683 1.8341 BFGS: 155 18:12:55 -172.189046 1.8792 BFGS: 156 18:12:55 -172.205736 1.9243 BFGS: 157 18:12:55 -172.223736 1.9671 BFGS: 158 18:12:55 -172.242928 2.0060 BFGS: 159 18:12:55 -172.263129 2.0394 BFGS: 160 18:12:55 -172.284114 2.0664 BFGS: 161 18:12:55 -172.305669 2.0863 BFGS: 162 18:12:55 -172.327610 2.0994 BFGS: 163 18:12:55 -172.349804 2.1061 BFGS: 164 18:12:55 -172.372168 2.1069 BFGS: 165 18:12:55 -172.394675 2.1026 BFGS: 166 18:12:55 -172.417347 2.0939 BFGS: 167 18:12:55 -172.440055 2.0831 BFGS: 168 18:12:55 -172.462789 2.0695 BFGS: 169 18:12:55 -172.485491 2.0541 BFGS: 170 18:12:55 -172.508183 2.0365 BFGS: 171 18:12:55 -172.530805 2.0174 BFGS: 172 18:12:55 -172.553385 1.9964 BFGS: 173 18:12:55 -172.575854 1.9742 BFGS: 174 18:12:55 -172.598260 1.9502 BFGS: 175 18:12:55 -172.620512 1.9254 BFGS: 176 18:12:55 -172.642689 1.8988 BFGS: 177 18:12:55 -172.664657 1.8717 BFGS: 178 18:12:55 -172.686554 1.8428 BFGS: 179 18:12:55 -172.708180 1.8135 BFGS: 180 18:12:55 -172.729732 1.7827 BFGS: 181 18:12:55 -172.750990 1.7513 BFGS: 182 18:12:55 -172.772131 1.7189 BFGS: 183 18:12:55 -172.792167 1.6440 BFGS: 184 18:12:55 -172.812633 1.6014 BFGS: 185 18:12:55 -172.832788 1.5569 BFGS: 186 18:12:55 -172.852766 1.5135 BFGS: 187 18:12:55 -172.872514 1.4684 BFGS: 188 18:12:55 -172.892142 1.4237 BFGS: 189 18:12:55 -172.911593 1.3783 BFGS: 190 18:12:55 -172.930923 1.3330 BFGS: 191 18:12:55 -172.950110 1.2884 BFGS: 192 18:12:55 -172.969154 1.2458 BFGS: 193 18:12:55 -172.988013 1.2117 BFGS: 194 18:12:55 -173.006921 1.2079 BFGS: 195 18:12:55 -173.025760 1.1962 BFGS: 196 18:12:55 -173.053201 1.7076 BFGS: 197 18:12:55 -173.082469 2.0293 BFGS: 198 18:12:55 -173.114737 2.3490 BFGS: 199 18:12:56 -173.148801 2.6857 BFGS: 200 18:12:56 -173.183179 3.0332 BFGS: 201 18:12:56 -173.217955 3.4085 BFGS: 202 18:12:56 -173.253044 3.8165 BFGS: 203 18:12:56 -173.288815 4.2716 BFGS: 204 18:12:56 -173.325553 4.7855 BFGS: 205 18:12:56 -173.363876 5.3812 BFGS: 206 18:12:56 -173.404535 6.0875 BFGS: 207 18:12:56 -173.448871 6.9569 BFGS: 208 18:12:56 -173.499043 8.0743 BFGS: 209 18:12:56 -173.559275 9.6013 BFGS: 210 18:12:56 -173.637422 11.8094 BFGS: 211 18:12:56 -173.739651 14.7926 BFGS: 212 18:12:56 -173.880592 18.4177 BFGS: 213 18:12:56 -174.061111 21.8790 BFGS: 214 18:12:56 -174.180886 23.8974 BFGS: 215 18:12:56 -174.382342 25.3927 BFGS: 216 18:12:56 -174.571817 26.1670 BFGS: 217 18:12:56 -174.753159 26.5690 BFGS: 218 18:12:56 -174.929645 26.4389 BFGS: 219 18:12:56 -175.102533 26.0399 BFGS: 220 18:12:56 -175.274576 25.3211 BFGS: 221 18:12:56 -175.447472 24.3644 BFGS: 222 18:12:56 -175.621368 23.1796 BFGS: 223 18:12:56 -175.795697 21.8091 BFGS: 224 18:12:56 -175.969023 20.2877 BFGS: 225 18:12:56 -176.138501 18.6675 BFGS: 226 18:12:56 -176.300267 17.0086 BFGS: 227 18:12:56 -176.449594 15.3802 BFGS: 228 18:12:56 -176.582373 13.8460 BFGS: 229 18:12:56 -176.696376 12.4527 BFGS: 230 18:12:56 -176.792015 11.2214 BFGS: 231 18:12:56 -176.871909 10.1476 BFGS: 232 18:12:56 -176.940429 9.2155 BFGS: 233 18:12:56 -177.001980 8.4243 BFGS: 234 18:12:56 -177.052359 7.8687 BFGS: 235 18:12:56 -177.095600 7.4911 BFGS: 236 18:12:56 -177.135279 7.2311 BFGS: 237 18:12:56 -177.173178 7.0710 BFGS: 238 18:12:56 -177.212791 7.0152 BFGS: 239 18:12:56 -177.255598 7.0658 BFGS: 240 18:12:56 -177.300126 7.2100 BFGS: 241 18:12:56 -177.344794 7.4158 BFGS: 242 18:12:56 -177.388955 7.6429 BFGS: 243 18:12:56 -177.432303 7.8583 BFGS: 244 18:12:56 -177.474458 8.0425 BFGS: 245 18:12:56 -177.514972 8.1867 BFGS: 246 18:12:56 -177.553431 8.2885 BFGS: 247 18:12:56 -177.589609 8.3512 BFGS: 248 18:12:56 -177.623577 8.3822 BFGS: 249 18:12:56 -177.655696 8.3907 BFGS: 250 18:12:56 -177.686527 8.3844 BFGS: 251 18:12:56 -177.716674 8.3683 BFGS: 252 18:12:56 -177.746662 8.3441 BFGS: 253 18:12:56 -177.776935 8.3128 BFGS: 254 18:12:56 -177.807882 8.2743 BFGS: 255 18:12:56 -177.839795 8.2279 BFGS: 256 18:12:56 -177.872839 8.1730 BFGS: 257 18:12:56 -177.907061 8.1097 BFGS: 258 18:12:56 -177.942417 8.0388 BFGS: 259 18:12:56 -177.978799 7.9618 BFGS: 260 18:12:56 -178.016047 7.8805 BFGS: 261 18:12:56 -178.053968 7.7964 BFGS: 262 18:12:56 -178.092311 7.7093 BFGS: 263 18:12:56 -178.130675 7.6097 BFGS: 264 18:12:56 -178.168808 7.5115 BFGS: 265 18:12:56 -178.206589 7.4143 BFGS: 266 18:12:56 -178.243870 7.3428 BFGS: 267 18:12:56 -178.282119 7.2665 BFGS: 268 18:12:56 -178.321380 7.2422 BFGS: 269 18:12:56 -178.368082 7.1145 BFGS: 270 18:12:56 -178.414618 6.9946 BFGS: 271 18:12:56 -178.465634 6.9785 BFGS: 272 18:12:56 -178.530249 6.9822 BFGS: 273 18:12:56 -178.611196 7.2542 BFGS: 274 18:12:56 -178.735463 7.2085 BFGS: 275 18:12:56 -178.861708 7.1793 BFGS: 276 18:12:56 -178.985257 7.1932 BFGS: 277 18:12:56 -179.085418 7.1995 BFGS: 278 18:12:56 -179.162549 7.1647 BFGS: 279 18:12:56 -179.227033 7.0920 BFGS: 280 18:12:56 -179.285675 6.9938 BFGS: 281 18:12:56 -179.341720 6.8800 BFGS: 282 18:12:56 -179.396738 6.7576 BFGS: 283 18:12:56 -179.451580 6.6317 BFGS: 284 18:12:56 -179.506764 6.5057 BFGS: 285 18:12:56 -179.562623 6.3818 BFGS: 286 18:12:56 -179.619365 6.2613 BFGS: 287 18:12:56 -179.677100 6.1444 BFGS: 288 18:12:56 -179.735860 6.0311 BFGS: 289 18:12:56 -179.795608 5.9206 BFGS: 290 18:12:56 -179.856256 5.8122 BFGS: 291 18:12:56 -179.917678 5.7046 BFGS: 292 18:12:56 -179.979718 5.5968 BFGS: 293 18:12:56 -180.042204 5.4877 BFGS: 294 18:12:56 -180.104956 5.3762 BFGS: 295 18:12:56 -180.167793 5.2616 BFGS: 296 18:12:56 -180.230537 5.1430 BFGS: 297 18:12:56 -180.293081 5.0146 BFGS: 298 18:12:56 -180.355407 4.8565 BFGS: 299 18:12:56 -180.418706 4.5887 BFGS: 300 18:12:56 -180.505862 4.0401 BFGS: 301 18:12:56 -180.600182 3.3794 BFGS: 302 18:12:56 -180.834214 2.9127 BFGS: 303 18:12:56 -181.075429 4.8923 BFGS: 304 18:12:56 -181.421878 7.8243 BFGS: 305 18:12:56 -182.015236 12.4430 BFGS: 306 18:12:56 -183.163135 19.3426 BFGS: 307 18:12:56 -186.487944 27.6614 BFGS: 308 18:12:56 -190.607742 19.9838 BFGS: 309 18:12:56 -191.190977 17.5150 BFGS: 310 18:12:56 -191.860696 14.6073 BFGS: 311 18:12:56 -192.152365 13.3371 BFGS: 312 18:12:56 -192.466423 11.9187 BFGS: 313 18:12:56 -192.723526 10.7185 BFGS: 314 18:12:56 -192.964511 9.5392 BFGS: 315 18:12:56 -193.183720 8.4129 BFGS: 316 18:12:56 -193.385364 7.3227 BFGS: 317 18:12:56 -193.570314 6.2710 BFGS: 318 18:12:56 -193.739365 5.2619 BFGS: 319 18:12:56 -193.892893 4.3031 BFGS: 320 18:12:56 -194.031094 3.4042 BFGS: 321 18:12:56 -194.154152 2.5762 BFGS: 322 18:12:56 -194.262391 2.0960 BFGS: 323 18:12:56 -194.356389 2.2818 BFGS: 324 18:12:56 -194.437035 2.5098 BFGS: 325 18:12:56 -194.505533 2.7350 BFGS: 326 18:12:56 -194.563351 2.9405 BFGS: 327 18:12:56 -194.612136 3.1193 BFGS: 328 18:12:56 -194.653597 3.2695 BFGS: 329 18:12:56 -194.689399 3.3914 BFGS: 330 18:12:56 -194.721015 3.4867 BFGS: 331 18:12:56 -194.745960 3.5608 BFGS: 332 18:12:56 -194.768864 3.6250 BFGS: 333 18:12:56 -194.792943 3.6734 BFGS: 334 18:12:56 -194.819049 3.7022 BFGS: 335 18:12:56 -194.847674 3.7083 BFGS: 336 18:12:56 -194.879139 3.6896 BFGS: 337 18:12:56 -194.913655 3.6444 BFGS: 338 18:12:56 -194.951337 3.5721 BFGS: 339 18:12:56 -194.992203 3.4721 BFGS: 340 18:12:56 -195.036127 3.3436 BFGS: 341 18:12:56 -195.082791 3.1848 BFGS: 342 18:12:56 -195.131619 2.9929 BFGS: 343 18:12:56 -195.181670 2.7638 BFGS: 344 18:12:56 -195.231455 2.4921 BFGS: 345 18:12:56 -195.277878 2.2797 BFGS: 346 18:12:56 -195.317872 2.0963 BFGS: 347 18:12:56 -195.348658 1.8657 BFGS: 348 18:12:57 -195.369174 1.6286 BFGS: 349 18:12:57 -195.383029 1.6111 BFGS: 350 18:12:57 -195.455322 1.5966 BFGS: 351 18:12:57 -195.514325 1.5507 BFGS: 352 18:12:57 -195.577083 1.4692 BFGS: 353 18:12:57 -195.657450 1.3410 BFGS: 354 18:12:57 -195.777804 1.3035 BFGS: 355 18:12:57 -195.894814 1.6448 BFGS: 356 18:12:57 -196.013518 1.7098 BFGS: 357 18:12:57 -196.062901 1.8186 BFGS: 358 18:12:57 -196.102010 1.8137 BFGS: 359 18:12:57 -196.139082 1.7505 BFGS: 360 18:12:57 -196.166773 1.6052 BFGS: 361 18:12:57 -196.190080 1.4056 BFGS: 362 18:12:57 -196.208259 1.1458 BFGS: 363 18:12:57 -196.224027 1.1035 BFGS: 364 18:12:57 -196.244064 1.1240 BFGS: 365 18:12:57 -196.268043 1.0463 BFGS: 366 18:12:57 -196.283777 0.9045 BFGS: 367 18:12:57 -196.291047 0.8384 BFGS: 368 18:12:57 -196.297446 0.8727 BFGS: 369 18:12:57 -196.306167 1.0141 BFGS: 370 18:12:57 -196.324799 1.1766 BFGS: 371 18:12:57 -196.350292 1.2474 BFGS: 372 18:12:57 -196.380077 1.2303 BFGS: 373 18:12:57 -196.414065 1.1479 BFGS: 374 18:12:57 -196.451028 1.0093 BFGS: 375 18:12:57 -196.489019 0.8146 BFGS: 376 18:12:57 -196.514812 0.6436 BFGS: 377 18:12:57 -196.532377 0.5072 BFGS: 378 18:12:57 -196.544515 0.4919 BFGS: 379 18:12:57 -196.552656 0.6082 BFGS: 380 18:12:57 -196.557690 0.7234 BFGS: 381 18:12:57 -196.560499 0.7870 BFGS: 382 18:12:57 -196.562586 0.7975 BFGS: 383 18:12:57 -196.563917 0.7738 BFGS: 384 18:12:57 -196.564573 0.7499 BFGS: 385 18:12:57 -196.564976 0.7308 BFGS: 386 18:12:57 -196.565187 0.7253 BFGS: 387 18:12:57 -196.565395 0.7252 BFGS: 388 18:12:57 -196.565497 0.7285 BFGS: 389 18:12:57 -196.565579 0.7321 BFGS: 390 18:12:57 -196.565617 0.7319 BFGS: 391 18:12:57 -196.565642 0.7293 BFGS: 392 18:12:57 -196.565653 0.7264 BFGS: 393 18:12:57 -196.565660 0.7224 BFGS: 394 18:12:57 -196.565663 0.7208 BFGS: 395 18:12:57 -196.565665 0.7189 BFGS: 396 18:12:57 -196.565666 0.7187 BFGS: 397 18:12:57 -196.565666 0.7189 BFGS: 398 18:12:57 -196.565666 0.7191 BFGS: 399 18:12:57 -196.565666 0.7194 BFGS: 400 18:12:57 -196.565666 0.7194 BFGS: 401 18:12:57 -196.565667 0.7194 BFGS: 402 18:12:57 -196.565667 0.7193 BFGS: 403 18:12:57 -196.565669 0.7188 BFGS: 404 18:12:57 -196.565673 0.7178 BFGS: 405 18:12:57 -196.565683 0.7161 BFGS: 406 18:12:57 -196.565709 0.7129 BFGS: 407 18:12:57 -196.565778 0.7072 BFGS: 408 18:12:57 -196.565956 0.6970 BFGS: 409 18:12:57 -196.566420 0.6782 BFGS: 410 18:12:57 -196.567611 0.6426 BFGS: 411 18:12:57 -196.570588 0.5745 BFGS: 412 18:12:57 -196.577486 0.4480 BFGS: 413 18:12:57 -196.590758 0.3909 BFGS: 414 18:12:57 -196.607484 0.4136 BFGS: 415 18:12:57 -196.617346 0.4004 BFGS: 416 18:12:57 -196.619660 0.3646 BFGS: 417 18:12:57 -196.619862 0.3672 BFGS: 418 18:12:57 -196.619882 0.3650 BFGS: 419 18:12:57 -196.619898 0.3611 BFGS: 420 18:12:57 -196.619905 0.3601 BFGS: 421 18:12:57 -196.619952 0.3553 BFGS: 422 18:12:57 -196.620038 0.3497 BFGS: 423 18:12:57 -196.620285 0.3391 BFGS: 424 18:12:57 -196.620879 0.3215 BFGS: 425 18:12:57 -196.622384 0.3074 BFGS: 426 18:12:57 -196.625885 0.3043 BFGS: 427 18:12:57 -196.632935 0.2787 BFGS: 428 18:12:57 -196.642529 0.2334 BFGS: 429 18:12:57 -196.649451 0.1508 BFGS: 430 18:12:57 -196.652988 0.0343 BFGS: 431 18:12:57 -196.653219 0.0071 BFGS: 432 18:12:57 -196.653238 0.0014 BFGS: 433 18:12:57 -196.653238 0.0004 BFGS: 434 18:12:57 -196.653238 0.0001 BFGS: 435 18:12:57 -196.653238 0.0000 BFGS: 436 18:12:57 -196.653238 0.0000 BFGS: 437 18:12:57 -196.653238 0.0000 BFGS: 438 18:12:57 -196.653238 0.0000 BFGS: 439 18:12:57 -196.653238 0.0000 BFGS: 440 18:12:57 -196.653238 0.0000 BFGS: 441 18:12:57 -196.653238 0.0000 BFGS: 442 18:12:57 -196.653238 0.0000 Minimization converged after 442 steps. Maximum force component: 4.5926076830404855e-09 eV/Angstrom Maximum stress component: 1.1923410197341128e-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 = [[2.59831554e-01 1.27628935e-31 3.95317718e-01] [7.40168446e-01 1.11450620e-31 6.04682282e-01] [7.59831554e-01 5.00000000e-01 3.95317718e-01] [2.40168446e-01 5.00000000e-01 6.04682282e-01] [8.90778968e-01 0.00000000e+00 1.12729223e-01] [1.09221032e-01 2.58853052e-31 8.87270777e-01] [3.90778968e-01 5.00000000e-01 1.12729223e-01] [6.09221032e-01 5.00000000e-01 8.87270777e-01] [6.89768705e-01 0.00000000e+00 1.47247450e-01] [3.10231295e-01 1.33021707e-31 8.52752550e-01] [1.89768705e-01 5.00000000e-01 1.47247450e-01] [8.10231295e-01 5.00000000e-01 8.52752550e-01] [6.15381435e-01 6.11180817e-32 7.18539344e-01] [3.84618565e-01 3.05590408e-32 2.81460656e-01] [1.15381435e-01 5.00000000e-01 7.18539344e-01] [8.84618565e-01 5.00000000e-01 2.81460656e-01] [4.27804045e-01 9.70698944e-32 7.57813319e-01] [5.72195955e-01 6.11180817e-32 2.42186681e-01] [9.27804045e-01 5.00000000e-01 7.57813319e-01] [7.21959547e-02 5.00000000e-01 2.42186681e-01]] cellpar = Cell([[10.424606684473568, -2.0388768455407075e-16, -4.121742734317729], [3.672946899255031e-17, 3.428464575571252, -6.491810613218394e-17], [-4.9535840531056925, -1.983585108913312e-17, 7.877423686973696]]) forces = [[ 3.79441478e-11 1.48640414e-26 -8.06390704e-10] [-3.79441478e-11 -1.48640414e-26 8.06390704e-10] [ 3.79441478e-11 1.48640414e-26 -8.06390704e-10] [-3.79441478e-11 -1.48640414e-26 8.06390704e-10] [-1.03841342e-09 -3.70996883e-26 3.32179781e-09] [ 1.03841342e-09 3.70996949e-26 -3.32179781e-09] [-1.03841342e-09 -3.70996883e-26 3.32179781e-09] [ 1.03841342e-09 3.70996983e-26 -3.32179781e-09] [-1.05042036e-09 4.68417432e-26 -9.18207220e-10] [ 1.05042036e-09 -4.68416164e-26 9.18207220e-10] [-1.05042036e-09 4.68417009e-26 -9.18207220e-10] [ 1.05042036e-09 -4.68416164e-26 9.18207220e-10] [ 3.10677024e-09 -6.41547734e-26 -1.05638653e-09] [-3.10677024e-09 6.41547496e-26 1.05638653e-09] [ 3.10677024e-09 -6.41547919e-26 -1.05638653e-09] [-3.10677024e-09 6.41547496e-26 1.05638653e-09] [-3.91397598e-09 1.65018763e-26 4.59260768e-09] [ 3.91397598e-09 -1.65018763e-26 -4.59260768e-09] [-3.91397598e-09 1.65018763e-26 4.59260768e-09] [ 3.91397598e-09 -1.65018763e-26 -4.59260768e-09]] stress = [-8.44035070e-11 1.19234102e-10 3.14334417e-11 -8.16424843e-28 9.73939212e-11 1.58391762e-27] energy per atom = -9.832661922607269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0