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_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 15:30:56 -138.540769 5.461057 BFGS: 1 15:30:56 -141.412524 5.127213 BFGS: 2 15:30:56 -143.782579 4.812575 BFGS: 3 15:30:56 -145.803007 4.462749 BFGS: 4 15:30:56 -147.574801 4.077524 BFGS: 5 15:30:56 -149.158815 3.697099 BFGS: 6 15:30:56 -150.584002 3.290319 BFGS: 7 15:30:56 -151.870387 2.840308 BFGS: 8 15:30:56 -153.033152 2.352241 BFGS: 9 15:30:56 -154.082868 2.366816 BFGS: 10 15:30:56 -155.008009 2.376462 BFGS: 11 15:30:56 -155.741432 2.370372 BFGS: 12 15:30:56 -156.339715 2.352217 BFGS: 13 15:30:56 -156.842608 2.326248 BFGS: 14 15:30:56 -157.270484 2.293753 BFGS: 15 15:30:56 -157.528670 2.338986 BFGS: 16 15:30:56 -157.844854 2.458907 BFGS: 17 15:30:56 -158.147807 2.195162 BFGS: 18 15:30:56 -158.415672 2.137083 BFGS: 19 15:30:56 -158.658945 2.102830 BFGS: 20 15:30:56 -158.883914 2.072667 BFGS: 21 15:30:56 -159.095010 2.044681 BFGS: 22 15:30:56 -159.295114 2.017556 BFGS: 23 15:30:56 -159.486138 1.990391 BFGS: 24 15:30:56 -159.669389 1.962606 BFGS: 25 15:30:56 -159.845795 1.933846 BFGS: 26 15:30:56 -160.016048 1.903915 BFGS: 27 15:30:56 -160.180689 1.872734 BFGS: 28 15:30:56 -160.340153 1.840295 BFGS: 29 15:30:56 -160.494804 1.806634 BFGS: 30 15:30:56 -160.644951 1.771815 BFGS: 31 15:30:56 -160.790854 1.735910 BFGS: 32 15:30:56 -160.932738 1.698997 BFGS: 33 15:30:56 -161.070792 1.661150 BFGS: 34 15:30:56 -161.205175 1.622437 BFGS: 35 15:30:56 -161.336024 1.582918 BFGS: 36 15:30:56 -161.463448 1.542648 BFGS: 37 15:30:56 -161.587542 1.501674 BFGS: 38 15:30:56 -161.708380 1.460039 BFGS: 39 15:30:56 -161.826025 1.417780 BFGS: 40 15:30:56 -161.940526 1.374931 BFGS: 41 15:30:56 -162.051923 1.331525 BFGS: 42 15:30:56 -162.160249 1.287590 BFGS: 43 15:30:56 -162.265529 1.243157 BFGS: 44 15:30:56 -162.367781 1.198253 BFGS: 45 15:30:56 -162.467022 1.152908 BFGS: 46 15:30:56 -162.563262 1.107151 BFGS: 47 15:30:56 -162.656510 1.061012 BFGS: 48 15:30:56 -162.746771 1.014521 BFGS: 49 15:30:56 -162.834050 0.967711 BFGS: 50 15:30:56 -162.918347 0.920614 BFGS: 51 15:30:56 -162.999664 0.873265 BFGS: 52 15:30:56 -163.078001 0.825702 BFGS: 53 15:30:56 -163.153354 0.777962 BFGS: 54 15:30:56 -163.225721 0.730088 BFGS: 55 15:30:56 -163.295100 0.682124 BFGS: 56 15:30:57 -163.361487 0.634121 BFGS: 57 15:30:57 -163.424877 0.586137 BFGS: 58 15:30:57 -163.485267 0.538247 BFGS: 59 15:30:57 -163.542654 0.490552 BFGS: 60 15:30:57 -163.602139 1.380292 BFGS: 61 15:30:57 -163.657359 1.857152 BFGS: 62 15:30:57 -163.706494 2.003181 BFGS: 63 15:30:57 -163.754691 2.237308 BFGS: 64 15:30:57 -163.802573 2.541214 BFGS: 65 15:30:57 -163.853167 2.974728 BFGS: 66 15:30:57 -163.918072 3.730077 BFGS: 67 15:30:57 -164.032523 5.041078 BFGS: 68 15:30:57 -164.110571 5.459392 BFGS: 69 15:30:57 -164.202499 5.712847 BFGS: 70 15:30:57 -164.296620 5.561741 BFGS: 71 15:30:57 -164.392339 4.837016 BFGS: 72 15:30:57 -164.481376 3.387754 BFGS: 73 15:30:57 -164.567197 1.842699 BFGS: 74 15:30:57 -164.683219 1.223232 BFGS: 75 15:30:57 -164.836761 1.617726 BFGS: 76 15:30:57 -164.996754 1.881726 BFGS: 77 15:30:57 -165.165178 2.079820 BFGS: 78 15:30:57 -165.340904 2.244514 BFGS: 79 15:30:57 -165.523364 2.387615 BFGS: 80 15:30:57 -165.712698 2.514976 BFGS: 81 15:30:57 -165.904834 2.621948 BFGS: 82 15:30:57 -166.095248 2.687467 BFGS: 83 15:30:57 -166.284822 2.690029 BFGS: 84 15:30:57 -166.479474 2.615097 BFGS: 85 15:30:57 -166.685780 2.482272 BFGS: 86 15:30:57 -166.920098 2.833852 BFGS: 87 15:30:57 -167.296095 2.907333 BFGS: 88 15:30:57 -167.771535 2.688181 BFGS: 89 15:30:57 -168.261718 2.683123 BFGS: 90 15:30:57 -168.729344 2.790835 BFGS: 91 15:30:57 -169.170417 2.742941 BFGS: 92 15:30:57 -169.595056 2.529853 BFGS: 93 15:30:57 -170.021038 2.071250 BFGS: 94 15:30:57 -170.373731 1.547915 BFGS: 95 15:30:58 -170.678739 1.292967 BFGS: 96 15:30:58 -170.852318 1.218586 BFGS: 97 15:30:58 -170.993010 1.162520 BFGS: 98 15:30:58 -171.112457 1.202415 BFGS: 99 15:30:58 -171.213639 1.241069 BFGS: 100 15:30:58 -171.303127 1.251202 BFGS: 101 15:30:58 -171.388397 1.227145 BFGS: 102 15:30:58 -171.472248 1.170937 BFGS: 103 15:30:58 -171.549244 1.089135 BFGS: 104 15:30:58 -171.618093 0.985708 BFGS: 105 15:30:58 -171.676414 1.049435 BFGS: 106 15:30:58 -171.722119 1.196328 BFGS: 107 15:30:58 -171.754221 1.335634 BFGS: 108 15:30:58 -171.773544 1.436625 BFGS: 109 15:30:58 -171.784078 1.426078 BFGS: 110 15:30:58 -171.805402 1.332629 BFGS: 111 15:30:58 -171.819931 1.224046 BFGS: 112 15:30:58 -171.838821 1.062154 BFGS: 113 15:30:58 -171.852444 0.951969 BFGS: 114 15:30:58 -171.864499 0.928325 BFGS: 115 15:30:58 -171.873177 0.907280 BFGS: 116 15:30:58 -171.879481 0.927037 BFGS: 117 15:30:58 -171.885892 0.936758 BFGS: 118 15:30:58 -171.890522 0.913753 BFGS: 119 15:30:58 -171.894668 0.872423 BFGS: 120 15:30:58 -171.896133 0.867672 BFGS: 121 15:30:58 -171.899844 0.888935 BFGS: 122 15:30:58 -171.902471 0.933703 BFGS: 123 15:30:58 -171.904622 0.988978 BFGS: 124 15:30:58 -171.906064 1.020503 BFGS: 125 15:30:58 -171.907837 1.040550 BFGS: 126 15:30:58 -171.909911 1.040547 BFGS: 127 15:30:58 -171.913748 1.022429 BFGS: 128 15:30:58 -171.920112 0.993551 BFGS: 129 15:30:58 -171.927144 0.979591 BFGS: 130 15:30:58 -171.934696 0.979383 BFGS: 131 15:30:58 -171.942533 1.007147 BFGS: 132 15:30:58 -171.950487 1.047803 BFGS: 133 15:30:58 -171.958467 1.086106 BFGS: 134 15:30:58 -171.966502 1.122576 BFGS: 135 15:30:59 -171.974701 1.158538 BFGS: 136 15:30:59 -171.983149 1.194689 BFGS: 137 15:30:59 -171.991855 1.230701 BFGS: 138 15:30:59 -172.000795 1.266104 BFGS: 139 15:30:59 -172.009951 1.300734 BFGS: 140 15:30:59 -172.019308 1.334609 BFGS: 141 15:30:59 -172.028847 1.367887 BFGS: 142 15:30:59 -172.038548 1.400770 BFGS: 143 15:30:59 -172.048385 1.433476 BFGS: 144 15:30:59 -172.058327 1.466193 BFGS: 145 15:30:59 -172.068343 1.499079 BFGS: 146 15:30:59 -172.078397 1.532228 BFGS: 147 15:30:59 -172.088447 1.565668 BFGS: 148 15:30:59 -172.098393 1.599187 BFGS: 149 15:30:59 -172.110028 1.637658 BFGS: 150 15:30:59 -172.122046 1.673371 BFGS: 151 15:30:59 -172.134189 1.709865 BFGS: 152 15:30:59 -172.146510 1.748745 BFGS: 153 15:30:59 -172.159560 1.789762 BFGS: 154 15:30:59 -172.173683 1.834095 BFGS: 155 15:30:59 -172.189046 1.879226 BFGS: 156 15:30:59 -172.205736 1.924290 BFGS: 157 15:30:59 -172.223736 1.967066 BFGS: 158 15:30:59 -172.242928 2.005991 BFGS: 159 15:30:59 -172.263129 2.039414 BFGS: 160 15:30:59 -172.284114 2.066354 BFGS: 161 15:30:59 -172.305669 2.086323 BFGS: 162 15:30:59 -172.327610 2.099421 BFGS: 163 15:30:59 -172.349804 2.106084 BFGS: 164 15:30:59 -172.372168 2.106937 BFGS: 165 15:30:59 -172.394675 2.102601 BFGS: 166 15:30:59 -172.417347 2.093898 BFGS: 167 15:30:59 -172.440055 2.083069 BFGS: 168 15:30:59 -172.462789 2.069454 BFGS: 169 15:30:59 -172.485491 2.054101 BFGS: 170 15:30:59 -172.508183 2.036459 BFGS: 171 15:30:59 -172.530805 2.017422 BFGS: 172 15:30:59 -172.553385 1.996382 BFGS: 173 15:30:59 -172.575854 1.974242 BFGS: 174 15:30:59 -172.598260 1.950245 BFGS: 175 15:30:59 -172.620512 1.925444 BFGS: 176 15:30:59 -172.642689 1.898829 BFGS: 177 15:30:59 -172.664657 1.871700 BFGS: 178 15:30:59 -172.686554 1.842794 BFGS: 179 15:30:59 -172.708180 1.813506 BFGS: 180 15:30:59 -172.729732 1.782733 BFGS: 181 15:31:00 -172.750990 1.751335 BFGS: 182 15:31:00 -172.772131 1.718929 BFGS: 183 15:31:00 -172.792167 1.644024 BFGS: 184 15:31:00 -172.812633 1.601362 BFGS: 185 15:31:00 -172.832788 1.556915 BFGS: 186 15:31:00 -172.852766 1.513479 BFGS: 187 15:31:00 -172.872514 1.468384 BFGS: 188 15:31:00 -172.892142 1.423707 BFGS: 189 15:31:00 -172.911593 1.378305 BFGS: 190 15:31:00 -172.930923 1.332990 BFGS: 191 15:31:00 -172.950110 1.288383 BFGS: 192 15:31:00 -172.969154 1.245819 BFGS: 193 15:31:00 -172.988013 1.211662 BFGS: 194 15:31:00 -173.006921 1.207926 BFGS: 195 15:31:00 -173.025760 1.196157 BFGS: 196 15:31:00 -173.053201 1.707638 BFGS: 197 15:31:00 -173.082469 2.029305 BFGS: 198 15:31:00 -173.114737 2.348986 BFGS: 199 15:31:00 -173.148801 2.685667 BFGS: 200 15:31:00 -173.183179 3.033241 BFGS: 201 15:31:00 -173.217955 3.408544 BFGS: 202 15:31:00 -173.253044 3.816531 BFGS: 203 15:31:00 -173.288815 4.271625 BFGS: 204 15:31:01 -173.325553 4.785531 BFGS: 205 15:31:01 -173.363876 5.381205 BFGS: 206 15:31:01 -173.404535 6.087540 BFGS: 207 15:31:01 -173.448871 6.956894 BFGS: 208 15:31:01 -173.499043 8.074330 BFGS: 209 15:31:01 -173.559275 9.601346 BFGS: 210 15:31:01 -173.637422 11.809408 BFGS: 211 15:31:01 -173.739651 14.792637 BFGS: 212 15:31:01 -173.880592 18.417750 BFGS: 213 15:31:01 -174.061111 21.879039 BFGS: 214 15:31:01 -174.180886 23.897357 BFGS: 215 15:31:01 -174.382342 25.392659 BFGS: 216 15:31:01 -174.571817 26.167017 BFGS: 217 15:31:01 -174.753159 26.568997 BFGS: 218 15:31:01 -174.929645 26.438893 BFGS: 219 15:31:01 -175.102533 26.039910 BFGS: 220 15:31:01 -175.274576 25.321077 BFGS: 221 15:31:01 -175.447472 24.364422 BFGS: 222 15:31:01 -175.621368 23.179603 BFGS: 223 15:31:01 -175.795697 21.809144 BFGS: 224 15:31:01 -175.969023 20.287715 BFGS: 225 15:31:01 -176.138501 18.667493 BFGS: 226 15:31:01 -176.300267 17.008624 BFGS: 227 15:31:01 -176.449594 15.380231 BFGS: 228 15:31:01 -176.582373 13.846048 BFGS: 229 15:31:01 -176.696376 12.452665 BFGS: 230 15:31:01 -176.792015 11.221412 BFGS: 231 15:31:02 -176.871909 10.147630 BFGS: 232 15:31:02 -176.940429 9.215461 BFGS: 233 15:31:02 -177.001980 8.424338 BFGS: 234 15:31:02 -177.052359 7.868676 BFGS: 235 15:31:02 -177.095600 7.491136 BFGS: 236 15:31:02 -177.135279 7.231085 BFGS: 237 15:31:02 -177.173178 7.071027 BFGS: 238 15:31:02 -177.212791 7.015237 BFGS: 239 15:31:02 -177.255598 7.065807 BFGS: 240 15:31:02 -177.300126 7.210015 BFGS: 241 15:31:02 -177.344794 7.415799 BFGS: 242 15:31:02 -177.388955 7.642870 BFGS: 243 15:31:02 -177.432303 7.858304 BFGS: 244 15:31:02 -177.474458 8.042529 BFGS: 245 15:31:02 -177.514972 8.186736 BFGS: 246 15:31:02 -177.553431 8.288497 BFGS: 247 15:31:02 -177.589609 8.351157 BFGS: 248 15:31:02 -177.623577 8.382179 BFGS: 249 15:31:02 -177.655696 8.390675 BFGS: 250 15:31:02 -177.686527 8.384439 BFGS: 251 15:31:02 -177.716674 8.368314 BFGS: 252 15:31:02 -177.746662 8.344123 BFGS: 253 15:31:02 -177.776935 8.312797 BFGS: 254 15:31:02 -177.807882 8.274298 BFGS: 255 15:31:02 -177.839795 8.227865 BFGS: 256 15:31:02 -177.872839 8.172986 BFGS: 257 15:31:02 -177.907061 8.109678 BFGS: 258 15:31:02 -177.942417 8.038808 BFGS: 259 15:31:02 -177.978799 7.961815 BFGS: 260 15:31:02 -178.016047 7.880511 BFGS: 261 15:31:02 -178.053968 7.796384 BFGS: 262 15:31:02 -178.092311 7.709337 BFGS: 263 15:31:02 -178.130675 7.609738 BFGS: 264 15:31:02 -178.168808 7.511472 BFGS: 265 15:31:02 -178.206589 7.414274 BFGS: 266 15:31:02 -178.243870 7.342826 BFGS: 267 15:31:02 -178.282119 7.266524 BFGS: 268 15:31:02 -178.321380 7.242209 BFGS: 269 15:31:02 -178.368082 7.114462 BFGS: 270 15:31:02 -178.414618 6.994596 BFGS: 271 15:31:02 -178.465634 6.978490 BFGS: 272 15:31:02 -178.530249 6.982197 BFGS: 273 15:31:02 -178.611196 7.254210 BFGS: 274 15:31:02 -178.735463 7.208490 BFGS: 275 15:31:02 -178.861708 7.179347 BFGS: 276 15:31:02 -178.985257 7.193181 BFGS: 277 15:31:02 -179.085418 7.199539 BFGS: 278 15:31:02 -179.162549 7.164650 BFGS: 279 15:31:02 -179.227033 7.091982 BFGS: 280 15:31:02 -179.285675 6.993828 BFGS: 281 15:31:02 -179.341720 6.880025 BFGS: 282 15:31:02 -179.396738 6.757649 BFGS: 283 15:31:02 -179.451580 6.631732 BFGS: 284 15:31:02 -179.506764 6.505732 BFGS: 285 15:31:02 -179.562623 6.381846 BFGS: 286 15:31:02 -179.619365 6.261268 BFGS: 287 15:31:02 -179.677100 6.144406 BFGS: 288 15:31:02 -179.735860 6.031068 BFGS: 289 15:31:02 -179.795608 5.920627 BFGS: 290 15:31:02 -179.856256 5.812165 BFGS: 291 15:31:02 -179.917678 5.704600 BFGS: 292 15:31:02 -179.979718 5.596800 BFGS: 293 15:31:02 -180.042204 5.487668 BFGS: 294 15:31:02 -180.104956 5.376214 BFGS: 295 15:31:02 -180.167793 5.261612 BFGS: 296 15:31:02 -180.230537 5.142988 BFGS: 297 15:31:02 -180.293081 5.014620 BFGS: 298 15:31:03 -180.355407 4.856517 BFGS: 299 15:31:03 -180.418706 4.588749 BFGS: 300 15:31:03 -180.505862 4.040054 BFGS: 301 15:31:03 -180.600182 3.379427 BFGS: 302 15:31:03 -180.834214 2.912664 BFGS: 303 15:31:03 -181.075429 4.892274 BFGS: 304 15:31:03 -181.421878 7.824263 BFGS: 305 15:31:03 -182.015236 12.443007 BFGS: 306 15:31:03 -183.163135 19.342551 BFGS: 307 15:31:03 -186.487944 27.661424 BFGS: 308 15:31:03 -190.607742 19.983843 BFGS: 309 15:31:03 -191.190977 17.515038 BFGS: 310 15:31:03 -191.860696 14.607287 BFGS: 311 15:31:03 -192.152365 13.337113 BFGS: 312 15:31:03 -192.466423 11.918680 BFGS: 313 15:31:03 -192.723526 10.718528 BFGS: 314 15:31:03 -192.964511 9.539220 BFGS: 315 15:31:03 -193.183720 8.412907 BFGS: 316 15:31:03 -193.385364 7.322722 BFGS: 317 15:31:03 -193.570314 6.271043 BFGS: 318 15:31:03 -193.739365 5.261949 BFGS: 319 15:31:03 -193.892893 4.303075 BFGS: 320 15:31:03 -194.031094 3.404188 BFGS: 321 15:31:03 -194.154152 2.576247 BFGS: 322 15:31:03 -194.262391 2.095955 BFGS: 323 15:31:03 -194.356389 2.281824 BFGS: 324 15:31:03 -194.437035 2.509841 BFGS: 325 15:31:03 -194.505533 2.734979 BFGS: 326 15:31:03 -194.563351 2.940534 BFGS: 327 15:31:03 -194.612136 3.119332 BFGS: 328 15:31:03 -194.653597 3.269456 BFGS: 329 15:31:03 -194.689399 3.391397 BFGS: 330 15:31:03 -194.721015 3.486692 BFGS: 331 15:31:03 -194.745960 3.560847 BFGS: 332 15:31:03 -194.768864 3.625029 BFGS: 333 15:31:03 -194.792943 3.673400 BFGS: 334 15:31:03 -194.819049 3.702200 BFGS: 335 15:31:03 -194.847674 3.708339 BFGS: 336 15:31:03 -194.879139 3.689555 BFGS: 337 15:31:03 -194.913655 3.644414 BFGS: 338 15:31:03 -194.951337 3.572125 BFGS: 339 15:31:03 -194.992203 3.472136 BFGS: 340 15:31:03 -195.036127 3.343596 BFGS: 341 15:31:03 -195.082791 3.184815 BFGS: 342 15:31:03 -195.131619 2.992908 BFGS: 343 15:31:03 -195.181670 2.763778 BFGS: 344 15:31:03 -195.231455 2.492141 BFGS: 345 15:31:03 -195.277878 2.279737 BFGS: 346 15:31:03 -195.317872 2.096266 BFGS: 347 15:31:03 -195.348658 1.865681 BFGS: 348 15:31:03 -195.369174 1.628632 BFGS: 349 15:31:03 -195.383029 1.611116 BFGS: 350 15:31:03 -195.455322 1.596550 BFGS: 351 15:31:03 -195.514325 1.550687 BFGS: 352 15:31:03 -195.577083 1.469169 BFGS: 353 15:31:03 -195.657450 1.340971 BFGS: 354 15:31:03 -195.777804 1.303495 BFGS: 355 15:31:03 -195.894814 1.644814 BFGS: 356 15:31:03 -196.013518 1.709812 BFGS: 357 15:31:03 -196.062901 1.818613 BFGS: 358 15:31:04 -196.102010 1.813698 BFGS: 359 15:31:04 -196.139082 1.750451 BFGS: 360 15:31:04 -196.166773 1.605174 BFGS: 361 15:31:04 -196.190080 1.405589 BFGS: 362 15:31:04 -196.208259 1.145820 BFGS: 363 15:31:04 -196.224027 1.103490 BFGS: 364 15:31:04 -196.244064 1.123999 BFGS: 365 15:31:04 -196.268043 1.046323 BFGS: 366 15:31:04 -196.283777 0.904531 BFGS: 367 15:31:04 -196.291047 0.838447 BFGS: 368 15:31:04 -196.297446 0.872744 BFGS: 369 15:31:04 -196.306167 1.014136 BFGS: 370 15:31:04 -196.324799 1.176565 BFGS: 371 15:31:04 -196.350292 1.247368 BFGS: 372 15:31:04 -196.380077 1.230325 BFGS: 373 15:31:04 -196.414065 1.147907 BFGS: 374 15:31:04 -196.451028 1.009301 BFGS: 375 15:31:04 -196.489019 0.814649 BFGS: 376 15:31:04 -196.514812 0.643641 BFGS: 377 15:31:04 -196.532377 0.507181 BFGS: 378 15:31:04 -196.544515 0.491881 BFGS: 379 15:31:04 -196.552656 0.608233 BFGS: 380 15:31:04 -196.557690 0.723357 BFGS: 381 15:31:04 -196.560499 0.787042 BFGS: 382 15:31:04 -196.562586 0.797475 BFGS: 383 15:31:04 -196.563917 0.773805 BFGS: 384 15:31:04 -196.564573 0.749872 BFGS: 385 15:31:04 -196.564976 0.730795 BFGS: 386 15:31:04 -196.565187 0.725302 BFGS: 387 15:31:04 -196.565395 0.725157 BFGS: 388 15:31:04 -196.565497 0.728484 BFGS: 389 15:31:04 -196.565579 0.732074 BFGS: 390 15:31:04 -196.565617 0.731948 BFGS: 391 15:31:04 -196.565642 0.729295 BFGS: 392 15:31:04 -196.565653 0.726446 BFGS: 393 15:31:04 -196.565660 0.722442 BFGS: 394 15:31:04 -196.565663 0.720829 BFGS: 395 15:31:04 -196.565665 0.718851 BFGS: 396 15:31:04 -196.565666 0.718730 BFGS: 397 15:31:04 -196.565666 0.718948 BFGS: 398 15:31:04 -196.565666 0.719083 BFGS: 399 15:31:04 -196.565666 0.719396 BFGS: 400 15:31:04 -196.565666 0.719449 BFGS: 401 15:31:04 -196.565667 0.719435 BFGS: 402 15:31:04 -196.565667 0.719260 BFGS: 403 15:31:04 -196.565669 0.718767 BFGS: 404 15:31:04 -196.565673 0.717828 BFGS: 405 15:31:04 -196.565683 0.716051 BFGS: 406 15:31:04 -196.565709 0.712885 BFGS: 407 15:31:04 -196.565778 0.707211 BFGS: 408 15:31:04 -196.565956 0.696992 BFGS: 409 15:31:04 -196.566420 0.678158 BFGS: 410 15:31:04 -196.567611 0.642588 BFGS: 411 15:31:04 -196.570588 0.574476 BFGS: 412 15:31:04 -196.577486 0.447957 BFGS: 413 15:31:04 -196.590758 0.390871 BFGS: 414 15:31:04 -196.607484 0.413555 BFGS: 415 15:31:04 -196.617346 0.400418 BFGS: 416 15:31:04 -196.619660 0.364616 BFGS: 417 15:31:05 -196.619862 0.367242 BFGS: 418 15:31:05 -196.619882 0.365025 BFGS: 419 15:31:05 -196.619898 0.361068 BFGS: 420 15:31:05 -196.619905 0.360094 BFGS: 421 15:31:05 -196.619952 0.355253 BFGS: 422 15:31:05 -196.620038 0.349738 BFGS: 423 15:31:05 -196.620285 0.339093 BFGS: 424 15:31:05 -196.620879 0.321505 BFGS: 425 15:31:05 -196.622384 0.307359 BFGS: 426 15:31:05 -196.625885 0.304258 BFGS: 427 15:31:05 -196.632935 0.278716 BFGS: 428 15:31:05 -196.642529 0.233363 BFGS: 429 15:31:05 -196.649451 0.150798 BFGS: 430 15:31:05 -196.652988 0.034314 BFGS: 431 15:31:05 -196.653219 0.007114 BFGS: 432 15:31:05 -196.653238 0.001422 BFGS: 433 15:31:05 -196.653238 0.000448 BFGS: 434 15:31:05 -196.653238 0.000112 BFGS: 435 15:31:05 -196.653238 0.000035 BFGS: 436 15:31:05 -196.653238 0.000010 BFGS: 437 15:31:05 -196.653238 0.000003 BFGS: 438 15:31:05 -196.653238 0.000001 BFGS: 439 15:31:05 -196.653238 0.000000 BFGS: 440 15:31:05 -196.653238 0.000000 BFGS: 441 15:31:05 -196.653238 0.000000 BFGS: 442 15:31:05 -196.653238 0.000000 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