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 17:40:07 -138.540769 5.461057 BFGS: 1 17:40:07 -141.412524 5.127213 BFGS: 2 17:40:07 -143.782579 4.812575 BFGS: 3 17:40:07 -145.803007 4.462749 BFGS: 4 17:40:07 -147.574801 4.077524 BFGS: 5 17:40:07 -149.158815 3.697099 BFGS: 6 17:40:07 -150.584002 3.290319 BFGS: 7 17:40:07 -151.870387 2.840308 BFGS: 8 17:40:08 -153.033152 2.352241 BFGS: 9 17:40:08 -154.082868 2.366816 BFGS: 10 17:40:08 -155.008009 2.376462 BFGS: 11 17:40:08 -155.741432 2.370372 BFGS: 12 17:40:08 -156.339715 2.352217 BFGS: 13 17:40:08 -156.842608 2.326248 BFGS: 14 17:40:09 -157.270484 2.293753 BFGS: 15 17:40:09 -157.528670 2.338986 BFGS: 16 17:40:09 -157.844854 2.458907 BFGS: 17 17:40:09 -158.147807 2.195162 BFGS: 18 17:40:09 -158.415672 2.137083 BFGS: 19 17:40:09 -158.658945 2.102830 BFGS: 20 17:40:09 -158.883914 2.072667 BFGS: 21 17:40:09 -159.095010 2.044681 BFGS: 22 17:40:09 -159.295114 2.017556 BFGS: 23 17:40:10 -159.486138 1.990391 BFGS: 24 17:40:10 -159.669389 1.962606 BFGS: 25 17:40:10 -159.845795 1.933846 BFGS: 26 17:40:10 -160.016048 1.903915 BFGS: 27 17:40:10 -160.180689 1.872734 BFGS: 28 17:40:10 -160.340153 1.840295 BFGS: 29 17:40:10 -160.494804 1.806634 BFGS: 30 17:40:10 -160.644951 1.771815 BFGS: 31 17:40:10 -160.790854 1.735910 BFGS: 32 17:40:10 -160.932738 1.698997 BFGS: 33 17:40:10 -161.070792 1.661150 BFGS: 34 17:40:10 -161.205175 1.622437 BFGS: 35 17:40:10 -161.336024 1.582918 BFGS: 36 17:40:10 -161.463448 1.542648 BFGS: 37 17:40:10 -161.587542 1.501674 BFGS: 38 17:40:10 -161.708380 1.460039 BFGS: 39 17:40:11 -161.826025 1.417780 BFGS: 40 17:40:11 -161.940526 1.374931 BFGS: 41 17:40:11 -162.051923 1.331525 BFGS: 42 17:40:11 -162.160249 1.287590 BFGS: 43 17:40:11 -162.265529 1.243157 BFGS: 44 17:40:11 -162.367781 1.198253 BFGS: 45 17:40:11 -162.467022 1.152908 BFGS: 46 17:40:11 -162.563262 1.107151 BFGS: 47 17:40:11 -162.656510 1.061012 BFGS: 48 17:40:11 -162.746771 1.014521 BFGS: 49 17:40:11 -162.834050 0.967711 BFGS: 50 17:40:11 -162.918347 0.920614 BFGS: 51 17:40:12 -162.999664 0.873265 BFGS: 52 17:40:12 -163.078001 0.825702 BFGS: 53 17:40:12 -163.153354 0.777962 BFGS: 54 17:40:13 -163.225721 0.730088 BFGS: 55 17:40:13 -163.295100 0.682124 BFGS: 56 17:40:13 -163.361487 0.634121 BFGS: 57 17:40:13 -163.424877 0.586137 BFGS: 58 17:40:14 -163.485267 0.538247 BFGS: 59 17:40:14 -163.542654 0.490552 BFGS: 60 17:40:14 -163.602139 1.380292 BFGS: 61 17:40:14 -163.657359 1.857152 BFGS: 62 17:40:14 -163.706494 2.003181 BFGS: 63 17:40:15 -163.754691 2.237308 BFGS: 64 17:40:15 -163.802573 2.541214 BFGS: 65 17:40:15 -163.853167 2.974728 BFGS: 66 17:40:15 -163.918072 3.730077 BFGS: 67 17:40:15 -164.032523 5.041078 BFGS: 68 17:40:15 -164.110571 5.459392 BFGS: 69 17:40:15 -164.202499 5.712847 BFGS: 70 17:40:15 -164.296620 5.561741 BFGS: 71 17:40:15 -164.392339 4.837016 BFGS: 72 17:40:15 -164.481376 3.387754 BFGS: 73 17:40:16 -164.567197 1.842699 BFGS: 74 17:40:16 -164.683219 1.223232 BFGS: 75 17:40:16 -164.836761 1.617726 BFGS: 76 17:40:16 -164.996754 1.881726 BFGS: 77 17:40:16 -165.165178 2.079820 BFGS: 78 17:40:16 -165.340904 2.244514 BFGS: 79 17:40:16 -165.523364 2.387615 BFGS: 80 17:40:16 -165.712698 2.514976 BFGS: 81 17:40:16 -165.904834 2.621948 BFGS: 82 17:40:16 -166.095248 2.687467 BFGS: 83 17:40:16 -166.284822 2.690029 BFGS: 84 17:40:16 -166.479474 2.615097 BFGS: 85 17:40:16 -166.685780 2.482272 BFGS: 86 17:40:16 -166.920098 2.833852 BFGS: 87 17:40:17 -167.296095 2.907333 BFGS: 88 17:40:17 -167.771535 2.688181 BFGS: 89 17:40:17 -168.261718 2.683123 BFGS: 90 17:40:17 -168.729344 2.790835 BFGS: 91 17:40:18 -169.170417 2.742941 BFGS: 92 17:40:18 -169.595056 2.529853 BFGS: 93 17:40:18 -170.021038 2.071250 BFGS: 94 17:40:18 -170.373731 1.547915 BFGS: 95 17:40:18 -170.678739 1.292967 BFGS: 96 17:40:19 -170.852318 1.218586 BFGS: 97 17:40:19 -170.993010 1.162520 BFGS: 98 17:40:19 -171.112457 1.202415 BFGS: 99 17:40:19 -171.213639 1.241069 BFGS: 100 17:40:19 -171.303127 1.251202 BFGS: 101 17:40:19 -171.388397 1.227145 BFGS: 102 17:40:19 -171.472248 1.170937 BFGS: 103 17:40:19 -171.549244 1.089135 BFGS: 104 17:40:19 -171.618093 0.985708 BFGS: 105 17:40:19 -171.676414 1.049435 BFGS: 106 17:40:19 -171.722119 1.196328 BFGS: 107 17:40:19 -171.754221 1.335634 BFGS: 108 17:40:19 -171.773544 1.436625 BFGS: 109 17:40:20 -171.784078 1.426078 BFGS: 110 17:40:20 -171.805402 1.332629 BFGS: 111 17:40:20 -171.819931 1.224046 BFGS: 112 17:40:20 -171.838821 1.062154 BFGS: 113 17:40:20 -171.852444 0.951969 BFGS: 114 17:40:20 -171.864499 0.928325 BFGS: 115 17:40:20 -171.873177 0.907280 BFGS: 116 17:40:21 -171.879481 0.927037 BFGS: 117 17:40:21 -171.885892 0.936758 BFGS: 118 17:40:21 -171.890522 0.913753 BFGS: 119 17:40:21 -171.894668 0.872423 BFGS: 120 17:40:22 -171.896133 0.867672 BFGS: 121 17:40:22 -171.899844 0.888935 BFGS: 122 17:40:22 -171.902471 0.933703 BFGS: 123 17:40:22 -171.904622 0.988978 BFGS: 124 17:40:23 -171.906064 1.020503 BFGS: 125 17:40:23 -171.907837 1.040550 BFGS: 126 17:40:23 -171.909911 1.040547 BFGS: 127 17:40:23 -171.913748 1.022429 BFGS: 128 17:40:23 -171.920112 0.993551 BFGS: 129 17:40:24 -171.927144 0.979591 BFGS: 130 17:40:24 -171.934696 0.979383 BFGS: 131 17:40:24 -171.942533 1.007147 BFGS: 132 17:40:24 -171.950487 1.047803 BFGS: 133 17:40:24 -171.958467 1.086106 BFGS: 134 17:40:25 -171.966502 1.122576 BFGS: 135 17:40:25 -171.974701 1.158538 BFGS: 136 17:40:25 -171.983149 1.194689 BFGS: 137 17:40:25 -171.991855 1.230701 BFGS: 138 17:40:25 -172.000795 1.266104 BFGS: 139 17:40:25 -172.009951 1.300734 BFGS: 140 17:40:25 -172.019308 1.334609 BFGS: 141 17:40:26 -172.028847 1.367887 BFGS: 142 17:40:26 -172.038548 1.400770 BFGS: 143 17:40:26 -172.048385 1.433476 BFGS: 144 17:40:26 -172.058327 1.466193 BFGS: 145 17:40:26 -172.068343 1.499079 BFGS: 146 17:40:26 -172.078397 1.532228 BFGS: 147 17:40:27 -172.088447 1.565668 BFGS: 148 17:40:27 -172.098393 1.599187 BFGS: 149 17:40:27 -172.110028 1.637658 BFGS: 150 17:40:27 -172.122046 1.673371 BFGS: 151 17:40:27 -172.134189 1.709865 BFGS: 152 17:40:27 -172.146510 1.748745 BFGS: 153 17:40:28 -172.159560 1.789762 BFGS: 154 17:40:28 -172.173683 1.834095 BFGS: 155 17:40:28 -172.189046 1.879226 BFGS: 156 17:40:28 -172.205736 1.924290 BFGS: 157 17:40:28 -172.223736 1.967066 BFGS: 158 17:40:28 -172.242928 2.005991 BFGS: 159 17:40:28 -172.263129 2.039414 BFGS: 160 17:40:29 -172.284114 2.066354 BFGS: 161 17:40:29 -172.305669 2.086323 BFGS: 162 17:40:29 -172.327610 2.099421 BFGS: 163 17:40:30 -172.349804 2.106084 BFGS: 164 17:40:30 -172.372168 2.106937 BFGS: 165 17:40:30 -172.394675 2.102601 BFGS: 166 17:40:30 -172.417347 2.093898 BFGS: 167 17:40:30 -172.440055 2.083069 BFGS: 168 17:40:31 -172.462789 2.069454 BFGS: 169 17:40:31 -172.485491 2.054101 BFGS: 170 17:40:31 -172.508183 2.036459 BFGS: 171 17:40:31 -172.530805 2.017422 BFGS: 172 17:40:31 -172.553385 1.996382 BFGS: 173 17:40:31 -172.575854 1.974242 BFGS: 174 17:40:32 -172.598260 1.950245 BFGS: 175 17:40:32 -172.620512 1.925444 BFGS: 176 17:40:32 -172.642689 1.898829 BFGS: 177 17:40:32 -172.664657 1.871700 BFGS: 178 17:40:32 -172.686554 1.842794 BFGS: 179 17:40:32 -172.708180 1.813506 BFGS: 180 17:40:33 -172.729732 1.782733 BFGS: 181 17:40:33 -172.750990 1.751335 BFGS: 182 17:40:33 -172.772131 1.718929 BFGS: 183 17:40:33 -172.792167 1.644024 BFGS: 184 17:40:33 -172.812633 1.601362 BFGS: 185 17:40:33 -172.832788 1.556915 BFGS: 186 17:40:33 -172.852766 1.513479 BFGS: 187 17:40:33 -172.872514 1.468384 BFGS: 188 17:40:33 -172.892142 1.423707 BFGS: 189 17:40:33 -172.911593 1.378305 BFGS: 190 17:40:33 -172.930923 1.332990 BFGS: 191 17:40:33 -172.950110 1.288383 BFGS: 192 17:40:33 -172.969154 1.245819 BFGS: 193 17:40:34 -172.988013 1.211662 BFGS: 194 17:40:34 -173.006921 1.207926 BFGS: 195 17:40:34 -173.025760 1.196157 BFGS: 196 17:40:34 -173.053201 1.707639 BFGS: 197 17:40:34 -173.082469 2.029307 BFGS: 198 17:40:34 -173.114737 2.348990 BFGS: 199 17:40:34 -173.148802 2.685675 BFGS: 200 17:40:34 -173.183179 3.033251 BFGS: 201 17:40:34 -173.217956 3.408557 BFGS: 202 17:40:34 -173.253045 3.816548 BFGS: 203 17:40:34 -173.288816 4.271646 BFGS: 204 17:40:34 -173.325554 4.785556 BFGS: 205 17:40:34 -173.363878 5.381235 BFGS: 206 17:40:34 -173.404538 6.087576 BFGS: 207 17:40:34 -173.448873 6.956937 BFGS: 208 17:40:34 -173.499046 8.074383 BFGS: 209 17:40:34 -173.559278 9.601413 BFGS: 210 17:40:34 -173.637426 11.809487 BFGS: 211 17:40:35 -173.739655 14.792722 BFGS: 212 17:40:35 -173.880597 18.417820 BFGS: 213 17:40:35 -174.061114 21.879079 BFGS: 214 17:40:35 -174.180897 23.897508 BFGS: 215 17:40:35 -174.382320 25.392497 BFGS: 216 17:40:35 -174.571754 26.166756 BFGS: 217 17:40:35 -174.753096 26.568913 BFGS: 218 17:40:35 -174.929580 26.439039 BFGS: 219 17:40:35 -175.102464 26.040259 BFGS: 220 17:40:35 -175.274501 25.321675 BFGS: 221 17:40:35 -175.447390 24.365268 BFGS: 222 17:40:36 -175.621277 23.180718 BFGS: 223 17:40:36 -175.795595 21.810526 BFGS: 224 17:40:36 -175.968911 20.289344 BFGS: 225 17:40:36 -176.138384 18.669312 BFGS: 226 17:40:36 -176.300153 17.010530 BFGS: 227 17:40:36 -176.449494 15.382083 BFGS: 228 17:40:36 -176.582298 13.847701 BFGS: 229 17:40:37 -176.696331 12.454006 BFGS: 230 17:40:37 -176.792001 11.222387 BFGS: 231 17:40:37 -176.871921 10.148246 BFGS: 232 17:40:37 -176.940458 9.215740 BFGS: 233 17:40:37 -177.002021 8.424278 BFGS: 234 17:40:37 -177.052407 7.868335 BFGS: 235 17:40:37 -177.095651 7.490623 BFGS: 236 17:40:38 -177.135331 7.230457 BFGS: 237 17:40:38 -177.173230 7.070308 BFGS: 238 17:40:38 -177.212845 7.014455 BFGS: 239 17:40:38 -177.255659 7.065009 BFGS: 240 17:40:38 -177.300197 7.209261 BFGS: 241 17:40:38 -177.344876 7.415145 BFGS: 242 17:40:38 -177.389048 7.642341 BFGS: 243 17:40:39 -177.432405 7.857894 BFGS: 244 17:40:39 -177.474569 8.042214 BFGS: 245 17:40:39 -177.515091 8.186478 BFGS: 246 17:40:39 -177.553554 8.288257 BFGS: 247 17:40:39 -177.589735 8.350906 BFGS: 248 17:40:39 -177.623703 8.381903 BFGS: 249 17:40:40 -177.655821 8.390372 BFGS: 250 17:40:40 -177.686652 8.384112 BFGS: 251 17:40:40 -177.716800 8.367965 BFGS: 252 17:40:40 -177.746790 8.343749 BFGS: 253 17:40:40 -177.777066 8.312392 BFGS: 254 17:40:40 -177.808018 8.273859 BFGS: 255 17:40:40 -177.839936 8.227386 BFGS: 256 17:40:40 -177.872985 8.172465 BFGS: 257 17:40:40 -177.907213 8.109116 BFGS: 258 17:40:40 -177.942574 8.038209 BFGS: 259 17:40:40 -177.978961 7.961183 BFGS: 260 17:40:40 -178.016215 7.879854 BFGS: 261 17:40:41 -178.054140 7.795705 BFGS: 262 17:40:41 -178.092487 7.708632 BFGS: 263 17:40:41 -178.130852 7.608904 BFGS: 264 17:40:41 -178.168981 7.510151 BFGS: 265 17:40:41 -178.206729 7.412410 BFGS: 266 17:40:41 -178.243915 7.340154 BFGS: 267 17:40:42 -178.282010 7.262702 BFGS: 268 17:40:42 -178.321026 7.236733 BFGS: 269 17:40:42 -178.367652 7.099838 BFGS: 270 17:40:42 -178.413940 6.981635 BFGS: 271 17:40:42 -178.465433 7.011824 BFGS: 272 17:40:42 -178.530920 7.034640 BFGS: 273 17:40:43 -178.612081 7.328537 BFGS: 274 17:40:43 -178.729032 7.346989 BFGS: 275 17:40:43 -178.848721 7.278847 BFGS: 276 17:40:43 -178.977515 7.243636 BFGS: 277 17:40:43 -179.099264 7.231028 BFGS: 278 17:40:43 -179.201132 7.207557 BFGS: 279 17:40:43 -179.285843 7.144530 BFGS: 280 17:40:43 -179.363625 7.050994 BFGS: 281 17:40:44 -179.438862 6.936386 BFGS: 282 17:40:44 -179.513158 6.807183 BFGS: 283 17:40:44 -179.587090 6.667998 BFGS: 284 17:40:44 -179.660831 6.522140 BFGS: 285 17:40:44 -179.734383 6.371959 BFGS: 286 17:40:44 -179.807671 6.219102 BFGS: 287 17:40:44 -179.880577 6.064722 BFGS: 288 17:40:45 -179.952967 5.909622 BFGS: 289 17:40:45 -180.024699 5.754352 BFGS: 290 17:40:45 -180.095632 5.599283 BFGS: 291 17:40:45 -180.165626 5.444651 BFGS: 292 17:40:45 -180.234549 5.290593 BFGS: 293 17:40:45 -180.302281 5.137175 BFGS: 294 17:40:46 -180.368714 4.984413 BFGS: 295 17:40:46 -180.433754 4.832305 BFGS: 296 17:40:46 -180.497326 4.680848 BFGS: 297 17:40:46 -180.559374 4.530069 BFGS: 298 17:40:46 -180.620324 4.328335 BFGS: 299 17:40:46 -180.684561 3.959508 BFGS: 300 17:40:46 -180.778923 3.196309 BFGS: 301 17:40:46 -180.933421 2.509354 BFGS: 302 17:40:46 -181.155197 2.894219 BFGS: 303 17:40:46 -181.410875 5.089453 BFGS: 304 17:40:46 -181.638791 6.985873 BFGS: 305 17:40:47 -181.793104 8.228297 BFGS: 306 17:40:47 -182.194453 11.542352 BFGS: 307 17:40:47 -182.685047 15.125311 BFGS: 308 17:40:47 -183.296594 18.891789 BFGS: 309 17:40:47 -184.023271 22.388898 BFGS: 310 17:40:47 -184.700290 24.811516 BFGS: 311 17:40:47 -185.717907 27.167244 BFGS: 312 17:40:47 -188.164577 27.242208 BFGS: 313 17:40:47 -189.972757 22.428720 BFGS: 314 17:40:47 -191.058200 18.030476 BFGS: 315 17:40:47 -191.931121 13.804168 BFGS: 316 17:40:48 -192.568120 11.054355 BFGS: 317 17:40:48 -193.154834 8.189105 BFGS: 318 17:40:48 -193.623704 5.512110 BFGS: 319 17:40:48 -193.877423 3.994209 BFGS: 320 17:40:48 -193.968357 3.878591 BFGS: 321 17:40:48 -194.072542 3.737823 BFGS: 322 17:40:48 -194.178072 3.379073 BFGS: 323 17:40:48 -194.241309 2.918895 BFGS: 324 17:40:49 -194.277480 2.607330 BFGS: 325 17:40:49 -194.310212 2.412188 BFGS: 326 17:40:49 -194.341581 2.236471 BFGS: 327 17:40:49 -194.365287 2.111573 BFGS: 328 17:40:49 -194.393175 2.045463 BFGS: 329 17:40:49 -194.421126 2.063581 BFGS: 330 17:40:50 -194.451251 2.114421 BFGS: 331 17:40:50 -194.493806 2.167050 BFGS: 332 17:40:50 -194.541680 2.220906 BFGS: 333 17:40:50 -194.595942 2.267658 BFGS: 334 17:40:50 -194.652366 2.282706 BFGS: 335 17:40:50 -194.708579 2.270046 BFGS: 336 17:40:50 -194.763716 2.235389 BFGS: 337 17:40:50 -194.816909 2.183507 BFGS: 338 17:40:50 -194.867502 2.117889 BFGS: 339 17:40:51 -194.915191 2.043056 BFGS: 340 17:40:51 -194.960050 1.963436 BFGS: 341 17:40:51 -195.002389 1.882472 BFGS: 342 17:40:51 -195.042614 1.802835 BFGS: 343 17:40:51 -195.081149 1.726414 BFGS: 344 17:40:51 -195.118382 1.654425 BFGS: 345 17:40:51 -195.154645 1.587566 BFGS: 346 17:40:51 -195.189769 1.425398 BFGS: 347 17:40:52 -195.223109 1.389081 BFGS: 348 17:40:52 -195.256796 1.360813 BFGS: 349 17:40:52 -195.291248 1.337784 BFGS: 350 17:40:52 -195.326286 1.320172 BFGS: 351 17:40:52 -195.361776 1.308792 BFGS: 352 17:40:52 -195.397542 1.303740 BFGS: 353 17:40:52 -195.433412 1.304791 BFGS: 354 17:40:52 -195.469215 1.311342 BFGS: 355 17:40:52 -195.504784 1.322520 BFGS: 356 17:40:53 -195.539958 1.337270 BFGS: 357 17:40:53 -195.574577 1.354446 BFGS: 358 17:40:53 -195.608480 1.372885 BFGS: 359 17:40:53 -195.641505 1.391439 BFGS: 360 17:40:53 -195.673491 1.426083 BFGS: 361 17:40:53 -195.704275 1.555688 BFGS: 362 17:40:53 -195.733703 1.687648 BFGS: 363 17:40:53 -195.761630 1.821575 BFGS: 364 17:40:54 -195.787926 1.957349 BFGS: 365 17:40:54 -195.812499 2.095278 BFGS: 366 17:40:54 -195.835347 2.236729 BFGS: 367 17:40:54 -195.856142 2.380283 BFGS: 368 17:40:54 -195.873871 2.496422 BFGS: 369 17:40:54 -195.889372 2.532219 BFGS: 370 17:40:54 -195.910810 2.525155 BFGS: 371 17:40:54 -195.927222 2.496081 BFGS: 372 17:40:55 -195.943206 2.458089 BFGS: 373 17:40:55 -195.959894 2.416647 BFGS: 374 17:40:55 -195.977806 2.372995 BFGS: 375 17:40:55 -195.997264 2.327936 BFGS: 376 17:40:55 -196.018474 2.281586 BFGS: 377 17:40:55 -196.041565 2.233797 BFGS: 378 17:40:55 -196.066610 2.184200 BFGS: 379 17:40:55 -196.093635 2.132299 BFGS: 380 17:40:56 -196.122632 2.077497 BFGS: 381 17:40:56 -196.153562 2.019114 BFGS: 382 17:40:56 -196.186364 1.956391 BFGS: 383 17:40:56 -196.220949 1.888462 BFGS: 384 17:40:56 -196.257202 1.814312 BFGS: 385 17:40:56 -196.294972 1.732680 BFGS: 386 17:40:56 -196.334067 1.641925 BFGS: 387 17:40:56 -196.374228 1.539790 BFGS: 388 17:40:57 -196.415115 1.423647 BFGS: 389 17:40:57 -196.456275 1.290445 BFGS: 390 17:40:57 -196.497076 1.135976 BFGS: 391 17:40:57 -196.531376 1.192394 BFGS: 392 17:40:57 -196.555901 0.712296 BFGS: 393 17:40:57 -196.572024 0.436475 BFGS: 394 17:40:57 -196.583590 0.742507 BFGS: 395 17:40:58 -196.592388 0.390945 BFGS: 396 17:40:58 -196.597661 0.377149 BFGS: 397 17:40:58 -196.601358 0.347944 BFGS: 398 17:40:58 -196.602119 0.320126 BFGS: 399 17:40:59 -196.602790 0.303154 BFGS: 400 17:40:59 -196.603300 0.295617 BFGS: 401 17:40:59 -196.603576 0.296671 BFGS: 402 17:40:59 -196.603745 0.299991 BFGS: 403 17:40:59 -196.603867 0.302804 BFGS: 404 17:40:59 -196.603969 0.315198 BFGS: 405 17:41:00 -196.604039 0.321832 BFGS: 406 17:41:00 -196.604079 0.322017 BFGS: 407 17:41:00 -196.604100 0.319950 BFGS: 408 17:41:00 -196.604110 0.317881 BFGS: 409 17:41:01 -196.604116 0.316326 BFGS: 410 17:41:01 -196.604119 0.315392 BFGS: 411 17:41:01 -196.604122 0.314951 BFGS: 412 17:41:01 -196.604123 0.314882 BFGS: 413 17:41:01 -196.604124 0.314916 BFGS: 414 17:41:02 -196.604124 0.314919 BFGS: 415 17:41:02 -196.604124 0.314865 BFGS: 416 17:41:02 -196.604124 0.314790 BFGS: 417 17:41:02 -196.604124 0.314663 BFGS: 418 17:41:02 -196.604124 0.314638 BFGS: 419 17:41:02 -196.604124 0.314582 BFGS: 420 17:41:03 -196.604124 0.314578 BFGS: 421 17:41:03 -196.604124 0.314553 BFGS: 422 17:41:03 -196.604124 0.314535 BFGS: 423 17:41:03 -196.604124 0.314515 BFGS: 424 17:41:03 -196.604124 0.314500 BFGS: 425 17:41:04 -196.604125 0.314494 BFGS: 426 17:41:04 -196.604125 0.314506 BFGS: 427 17:41:04 -196.604126 0.314551 BFGS: 428 17:41:04 -196.604128 0.314652 BFGS: 429 17:41:04 -196.604134 0.314841 BFGS: 430 17:41:05 -196.604150 0.315159 BFGS: 431 17:41:05 -196.604192 0.315639 BFGS: 432 17:41:05 -196.604301 0.316246 BFGS: 433 17:41:05 -196.604585 0.316696 BFGS: 434 17:41:05 -196.605311 0.315948 BFGS: 435 17:41:06 -196.607103 0.311024 BFGS: 436 17:41:06 -196.611144 0.343670 BFGS: 437 17:41:06 -196.617448 0.348669 BFGS: 438 17:41:06 -196.623622 0.295144 BFGS: 439 17:41:06 -196.629174 0.281305 BFGS: 440 17:41:07 -196.632528 0.262924 BFGS: 441 17:41:07 -196.632778 0.257092 BFGS: 442 17:41:07 -196.632831 0.255356 BFGS: 443 17:41:07 -196.632852 0.254644 BFGS: 444 17:41:07 -196.632860 0.254166 BFGS: 445 17:41:07 -196.632863 0.253950 BFGS: 446 17:41:07 -196.632868 0.253465 BFGS: 447 17:41:07 -196.632873 0.253039 BFGS: 448 17:41:07 -196.632890 0.251886 BFGS: 449 17:41:07 -196.632929 0.250010 BFGS: 450 17:41:07 -196.633035 0.246306 BFGS: 451 17:41:07 -196.633302 0.239142 BFGS: 452 17:41:08 -196.633982 0.238878 BFGS: 453 17:41:08 -196.635623 0.269657 BFGS: 454 17:41:08 -196.639140 0.289639 BFGS: 455 17:41:08 -196.644879 0.257962 BFGS: 456 17:41:08 -196.650520 0.149573 BFGS: 457 17:41:08 -196.652919 0.039935 BFGS: 458 17:41:08 -196.653223 0.008592 BFGS: 459 17:41:08 -196.653236 0.002155 BFGS: 460 17:41:08 -196.653237 0.001731 BFGS: 461 17:41:08 -196.653237 0.001765 BFGS: 462 17:41:08 -196.653237 0.001837 BFGS: 463 17:41:08 -196.653237 0.001875 BFGS: 464 17:41:08 -196.653237 0.001906 BFGS: 465 17:41:08 -196.653237 0.001911 BFGS: 466 17:41:08 -196.653237 0.001933 BFGS: 467 17:41:08 -196.653237 0.001954 BFGS: 468 17:41:08 -196.653237 0.001989 BFGS: 469 17:41:08 -196.653237 0.002038 BFGS: 470 17:41:08 -196.653237 0.002102 BFGS: 471 17:41:08 -196.653237 0.002161 BFGS: 472 17:41:08 -196.653237 0.002138 BFGS: 473 17:41:08 -196.653237 0.001851 BFGS: 474 17:41:08 -196.653238 0.001143 BFGS: 475 17:41:08 -196.653238 0.000461 BFGS: 476 17:41:08 -196.653238 0.000095 BFGS: 477 17:41:08 -196.653238 0.000014 BFGS: 478 17:41:08 -196.653238 0.000002 BFGS: 479 17:41:08 -196.653238 0.000000 BFGS: 480 17:41:08 -196.653238 0.000000 BFGS: 481 17:41:09 -196.653238 0.000000 BFGS: 482 17:41:09 -196.653238 0.000000 BFGS: 483 17:41:09 -196.653238 0.000000 Minimization converged after 483 steps. Maximum force component: 8.747590578978004e-09 eV/Angstrom Maximum stress component: 6.233869161770641e-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 5.21301285e-32 3.95317718e-01] [7.40168446e-01 0.00000000e+00 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 4.67373566e-32 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 1.47247449e-01] [3.10231295e-01 0.00000000e+00 8.52752551e-01] [1.89768705e-01 5.00000000e-01 1.47247449e-01] [8.10231295e-01 5.00000000e-01 8.52752551e-01] [6.15381435e-01 0.00000000e+00 7.18539344e-01] [3.84618565e-01 0.00000000e+00 2.81460656e-01] [1.15381435e-01 5.00000000e-01 7.18539344e-01] [8.84618565e-01 5.00000000e-01 2.81460656e-01] [4.27804045e-01 0.00000000e+00 7.57813319e-01] [5.72195955e-01 0.00000000e+00 2.42186681e-01] [9.27804045e-01 5.00000000e-01 7.57813319e-01] [7.21959547e-02 5.00000000e-01 2.42186681e-01]] cellpar = Cell([[10.403179730966917, -1.7687008757442361e-16, -4.17552861193197], [5.885173100958472e-17, 3.428464575247884, -3.7704785265174363e-17], [-4.912832784334618, 6.702246041073092e-18, 7.902902817564356]]) forces = [[ 3.09091525e-09 -1.44974739e-25 5.89488086e-09] [-3.09091525e-09 1.44974739e-25 -5.89488086e-09] [ 3.09091525e-09 -1.44974739e-25 5.89488086e-09] [-3.09091525e-09 1.44974739e-25 -5.89488086e-09] [-5.53326079e-09 9.53493722e-27 8.74759058e-09] [ 5.53326079e-09 -9.53493722e-27 -8.74759058e-09] [-5.53326079e-09 9.53493722e-27 8.74759058e-09] [ 5.53326079e-09 -9.53493722e-27 -8.74759058e-09] [ 7.95160228e-10 -8.77317687e-26 5.41033111e-09] [-7.95160228e-10 8.77317687e-26 -5.41033111e-09] [ 7.95160228e-10 -8.77317687e-26 5.41033111e-09] [-7.95160228e-10 8.77317687e-26 -5.41033111e-09] [ 1.03382165e-09 -3.31756994e-27 -1.51578861e-09] [-1.03382165e-09 3.31756994e-27 1.51578861e-09] [ 1.03382165e-09 -3.31756994e-27 -1.51578861e-09] [-1.03382165e-09 3.31756994e-27 1.51578861e-09] [ 7.02070424e-09 -2.02667274e-25 3.61348954e-09] [-7.02070424e-09 2.02667274e-25 -3.61348954e-09] [ 7.02070424e-09 -2.02667274e-25 3.61348954e-09] [-7.02070424e-09 2.02667274e-25 -3.61348954e-09]] stress = [ 6.23386916e-10 -3.00912827e-10 9.83340681e-12 -5.99079623e-27 3.41228282e-10 -8.26854694e-27] energy per atom = -9.832661922607258 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0