Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Nb Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000 bcc [3.294839940965176] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:49:17 -1865.693269 0.8999 MDMin: 1 15:49:17 -1865.810348 0.6910 MDMin: 2 15:49:18 -1866.014777 0.3664 MDMin: 3 15:49:18 -1866.137424 0.1921 MDMin: 4 15:49:19 -1866.174286 0.1640 MDMin: 5 15:49:19 -1866.179011 0.1182 MDMin: 6 15:49:20 -1866.183423 0.1006 MDMin: 7 15:49:21 -1866.186078 0.0861 MDMin: 8 15:49:21 -1866.187761 0.0769 MDMin: 9 15:49:22 -1866.188810 0.0786 MDMin: 10 15:49:23 -1866.189894 0.0700 MDMin: 11 15:49:24 -1866.191536 0.0671 MDMin: 12 15:49:25 -1866.192498 0.0598 MDMin: 13 15:49:25 -1866.193169 0.0546 MDMin: 14 15:49:26 -1866.193928 0.0573 MDMin: 15 15:49:27 -1866.194639 0.0517 MDMin: 16 15:49:28 -1866.195621 0.0438 MDMin: 17 15:49:28 -1866.196073 0.0505 MDMin: 18 15:49:29 -1866.196472 0.0402 MDMin: 19 15:49:29 -1866.196929 0.0460 MDMin: 20 15:49:30 -1866.197475 0.0414 MDMin: 21 15:49:31 -1866.198102 0.0356 MDMin: 22 15:49:31 -1866.198336 0.0424 MDMin: 23 15:49:32 -1866.198646 0.0329 MDMin: 24 15:49:32 -1866.198911 0.0390 MDMin: 25 15:49:33 -1866.199298 0.0352 MDMin: 26 15:49:35 -1866.199654 0.0352 MDMin: 27 15:49:36 -1866.199830 0.0317 MDMin: 28 15:49:37 -1866.200022 0.0336 MDMin: 29 15:49:38 -1866.200215 0.0324 MDMin: 30 15:49:39 -1866.200487 0.0327 MDMin: 31 15:49:40 -1866.200653 0.0304 MDMin: 32 15:49:41 -1866.200822 0.0255 MDMin: 33 15:49:42 -1866.200906 0.0331 MDMin: 34 15:49:43 -1866.201134 0.0278 MDMin: 35 15:49:43 -1866.201234 0.0295 MDMin: 36 15:49:44 -1866.201373 0.0274 MDMin: 37 15:49:45 -1866.201460 0.0285 MDMin: 38 15:49:46 -1866.201585 0.0274 MDMin: 39 15:49:46 -1866.201679 0.0276 MDMin: 40 15:49:47 -1866.201779 0.0266 MDMin: 41 15:49:48 -1866.201857 0.0267 MDMin: 42 15:49:49 -1866.201939 0.0262 MDMin: 43 15:49:49 -1866.202016 0.0262 MDMin: 44 15:49:50 -1866.202087 0.0257 MDMin: 45 15:49:51 -1866.202158 0.0256 MDMin: 46 15:49:51 -1866.202214 0.0251 MDMin: 47 15:49:52 -1866.202280 0.0251 MDMin: 48 15:49:52 -1866.202324 0.0246 MDMin: 49 15:49:53 -1866.202387 0.0246 MDMin: 50 15:49:54 -1866.202420 0.0242 MDMin: 51 15:49:55 -1866.202480 0.0241 MDMin: 52 15:49:57 -1866.202504 0.0238 MDMin: 53 15:49:58 -1866.202557 0.0190 MDMin: 54 15:49:59 -1866.202548 0.0283 MDMin: 55 15:50:00 -1866.202636 0.0212 MDMin: 56 15:50:02 -1866.202674 0.0265 MDMin: 57 15:50:03 -1866.202735 0.0213 MDMin: 58 15:50:05 -1866.202761 0.0257 MDMin: 59 15:50:07 -1866.202810 0.0213 MDMin: 60 15:50:09 -1866.202830 0.0252 MDMin: 61 15:50:11 -1866.202871 0.0213 MDMin: 62 15:50:12 -1866.202901 0.0249 MDMin: 63 15:50:14 -1866.202936 0.0215 MDMin: 64 15:50:15 -1866.202945 0.0241 MDMin: 65 15:50:17 -1866.202972 0.0213 MDMin: 66 15:50:19 -1866.203005 0.0153 MDMin: 67 15:50:21 -1866.202960 0.0313 MDMin: 68 15:50:22 -1866.203012 0.0229 MDMin: 69 15:50:24 -1866.203061 0.0148 MDMin: 70 15:50:25 -1866.203036 0.0325 MDMin: 71 15:50:26 -1866.203085 0.0223 MDMin: 72 15:50:26 -1866.203125 0.0144 MDMin: 73 15:50:28 -1866.203104 0.0330 MDMin: 74 15:50:29 -1866.203148 0.0225 MDMin: 75 15:50:32 -1866.203189 0.0141 MDMin: 76 15:50:34 -1866.203153 0.0330 MDMin: 77 15:50:36 -1866.203188 0.0237 MDMin: 78 15:50:38 -1866.203225 0.0146 MDMin: 79 15:50:39 -1866.203212 0.0115 MDMin: 80 15:50:39 -1866.203165 0.0356 MDMin: 81 15:50:40 -1866.203212 0.0236 MDMin: 82 15:50:40 -1866.203249 0.0147 MDMin: 83 15:50:41 -1866.203228 0.0340 MDMin: 84 15:50:42 -1866.203260 0.0252 MDMin: 85 15:50:43 -1866.203293 0.0144 MDMin: 86 15:50:45 -1866.203276 0.0116 MDMin: 87 15:50:47 -1866.203226 0.0359 MDMin: 88 15:50:50 -1866.203268 0.0247 MDMin: 89 15:50:53 -1866.203301 0.0149 MDMin: 90 15:50:54 -1866.203281 0.0124 MDMin: 91 15:50:56 -1866.203224 0.0365 MDMin: 92 15:50:58 -1866.203262 0.0255 MDMin: 93 15:51:00 -1866.203291 0.0153 MDMin: 94 15:51:02 -1866.203266 0.0129 MDMin: 95 15:51:04 -1866.203223 0.0093 MDMin: 96 15:51:05 -1866.203193 0.0052 MDMin: 97 15:51:07 -1866.203166 0.0039 MDMin: 98 15:51:08 -1866.203128 0.0383 MDMin: 99 15:51:11 -1866.203168 0.0270 MDMin: 100 15:51:13 -1866.203202 0.0166 MDMin: 101 15:51:15 -1866.203182 0.0137 MDMin: 102 15:51:18 -1866.203142 0.0101 MDMin: 103 15:51:20 -1866.203103 0.0378 MDMin: 104 15:51:21 -1866.203141 0.0267 MDMin: 105 15:51:22 -1866.203169 0.0162 MDMin: 106 15:51:22 -1866.203144 0.0133 MDMin: 107 15:51:23 -1866.203102 0.0097 MDMin: 108 15:51:24 -1866.203067 0.0057 MDMin: 109 15:51:26 -1866.203038 0.0034 MDMin: 110 15:51:28 -1866.203011 0.0026 MDMin: 111 15:51:30 -1866.202984 0.0022 MDMin: 112 15:51:31 -1866.202950 0.0392 MDMin: 113 15:51:32 -1866.202990 0.0281 MDMin: 114 15:51:34 -1866.203025 0.0173 MDMin: 115 15:51:35 -1866.203010 0.0144 MDMin: 116 15:51:37 -1866.202973 0.0108 MDMin: 117 15:51:39 -1866.202944 0.0066 MDMin: 118 15:51:40 -1866.202919 0.0385 MDMin: 119 15:51:41 -1866.202957 0.0273 MDMin: 120 15:51:42 -1866.202987 0.0167 MDMin: 121 15:51:43 -1866.202965 0.0139 MDMin: 122 15:51:44 -1866.202926 0.0102 MDMin: 123 15:51:45 -1866.202896 0.0060 MDMin: 124 15:51:46 -1866.202873 0.0035 MDMin: 125 15:51:48 -1866.202846 0.0025 MDMin: 126 15:51:49 -1866.202816 0.0020 MDMin: 127 15:51:50 -1866.202791 0.0016 MDMin: 128 15:51:50 -1866.202766 0.0395 MDMin: 129 15:51:51 -1866.202807 0.0284 MDMin: 130 15:51:51 -1866.202844 0.0175 MDMin: 131 15:51:52 -1866.202833 0.0146 MDMin: 132 15:51:53 -1866.202800 0.0110 MDMin: 133 15:51:53 -1866.202774 0.0067 MDMin: 134 15:51:54 -1866.202754 0.0034 MDMin: 135 15:51:55 -1866.202722 0.0390 MDMin: 136 15:51:55 -1866.202760 0.0279 MDMin: 137 15:51:56 -1866.202793 0.0170 MDMin: 138 15:51:57 -1866.202776 0.0141 MDMin: 139 15:51:57 -1866.202740 0.0106 MDMin: 140 15:51:58 -1866.202712 0.0064 MDMin: 141 15:51:59 -1866.202689 0.0032 MDMin: 142 15:52:00 -1866.202664 0.0024 MDMin: 143 15:52:02 -1866.202639 0.0019 MDMin: 144 15:52:04 -1866.202618 0.0015 MDMin: 145 15:52:07 -1866.202597 0.0014 MDMin: 146 15:52:07 -1866.202574 0.0012 MDMin: 147 15:52:08 -1866.202544 0.0398 MDMin: 148 15:52:09 -1866.202586 0.0287 MDMin: 149 15:52:10 -1866.202626 0.0177 MDMin: 150 15:52:12 -1866.202620 0.0148 MDMin: 151 15:52:12 -1866.202592 0.0112 MDMin: 152 15:52:13 -1866.202570 0.0069 MDMin: 153 15:52:14 -1866.202553 0.0034 MDMin: 154 15:52:14 -1866.202531 0.0389 MDMin: 155 15:52:15 -1866.202570 0.0279 MDMin: 156 15:52:16 -1866.202605 0.0170 MDMin: 157 15:52:17 -1866.202591 0.0141 MDMin: 158 15:52:17 -1866.202559 0.0106 MDMin: 159 15:52:18 -1866.202534 0.0064 MDMin: 160 15:52:19 -1866.202513 0.0031 MDMin: 161 15:52:19 -1866.202491 0.0023 MDMin: 162 15:52:20 -1866.202469 0.0019 MDMin: 163 15:52:21 -1866.202449 0.0015 MDMin: 164 15:52:21 -1866.202430 0.0013 MDMin: 165 15:52:22 -1866.202409 0.0011 MDMin: 166 15:52:22 -1866.202381 0.0397 MDMin: 167 15:52:23 -1866.202423 0.0287 MDMin: 168 15:52:24 -1866.202465 0.0177 MDMin: 169 15:52:24 -1866.202462 0.0147 MDMin: 170 15:52:25 -1866.202437 0.0112 MDMin: 171 15:52:25 -1866.202417 0.0069 MDMin: 172 15:52:26 -1866.202402 0.0033 MDMin: 173 15:52:27 -1866.202384 0.0389 MDMin: 174 15:52:28 -1866.202424 0.0278 MDMin: 175 15:52:28 -1866.202460 0.0170 MDMin: 176 15:52:29 -1866.202449 0.0141 MDMin: 177 15:52:30 -1866.202419 0.0105 MDMin: 178 15:52:31 -1866.202396 0.0064 MDMin: 179 15:52:32 -1866.202376 0.0031 MDMin: 180 15:52:35 -1866.202355 0.0023 MDMin: 181 15:52:36 -1866.202335 0.0018 MDMin: 182 15:52:38 -1866.202317 0.0015 MDMin: 183 15:52:40 -1866.202299 0.0013 MDMin: 184 15:52:41 -1866.202280 0.0011 MDMin: 185 15:52:42 -1866.202253 0.0396 MDMin: 186 15:52:42 -1866.202295 0.0287 MDMin: 187 15:52:44 -1866.202339 0.0177 MDMin: 188 15:52:44 -1866.202337 0.0147 MDMin: 189 15:52:45 -1866.202315 0.0112 MDMin: 190 15:52:46 -1866.202296 0.0069 MDMin: 191 15:52:46 -1866.202282 0.0033 MDMin: 192 15:52:47 -1866.202265 0.0388 MDMin: 193 15:52:49 -1866.202305 0.0277 MDMin: 194 15:52:51 -1866.202342 0.0169 MDMin: 195 15:52:53 -1866.202332 0.0141 MDMin: 196 15:52:55 -1866.202304 0.0105 MDMin: 197 15:52:56 -1866.202282 0.0064 MDMin: 198 15:52:58 -1866.202264 0.0031 MDMin: 199 15:53:00 -1866.202244 0.0023 MDMin: 200 15:53:01 -1866.202224 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1866.185610 Iterations: 16 Function evaluations: 32 Formation Energy: 2.6971343210434497 Migration Energy: 1.1018703164127146 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:53:12 -3232.511718 0.8997 MDMin: 1 15:53:13 -3232.628980 0.6906 MDMin: 2 15:53:14 -3232.833484 0.3663 MDMin: 3 15:53:15 -3232.956799 0.1942 MDMin: 4 15:53:16 -3232.995274 0.1650 MDMin: 5 15:53:18 -3233.000645 0.1178 MDMin: 6 15:53:20 -3233.004711 0.1024 MDMin: 7 15:53:22 -3233.006989 0.0880 MDMin: 8 15:53:23 -3233.008156 0.0805 MDMin: 9 15:53:25 -3233.009513 0.0805 MDMin: 10 15:53:26 -3233.011002 0.0703 MDMin: 11 15:53:28 -3233.012605 0.0655 MDMin: 12 15:53:29 -3233.013195 0.0587 MDMin: 13 15:53:31 -3233.013972 0.0524 MDMin: 14 15:53:33 -3233.014713 0.0582 MDMin: 15 15:53:35 -3233.015666 0.0499 MDMin: 16 15:53:37 -3233.016413 0.0481 MDMin: 17 15:53:40 -3233.016712 0.0447 MDMin: 18 15:53:42 -3233.017276 0.0458 MDMin: 19 15:53:44 -3233.017817 0.0433 MDMin: 20 15:53:46 -3233.018557 0.0381 MDMin: 21 15:53:47 -3233.018860 0.0432 MDMin: 22 15:53:48 -3233.019194 0.0327 MDMin: 23 15:53:49 -3233.019487 0.0397 MDMin: 24 15:53:50 -3233.019948 0.0358 MDMin: 25 15:53:52 -3233.020418 0.0364 MDMin: 26 15:53:53 -3233.020677 0.0321 MDMin: 27 15:53:53 -3233.020900 0.0334 MDMin: 28 15:53:54 -3233.021099 0.0327 MDMin: 29 15:53:55 -3233.021446 0.0333 MDMin: 30 15:53:56 -3233.021675 0.0314 MDMin: 31 15:53:57 -3233.021886 0.0262 MDMin: 32 15:53:58 -3233.022018 0.0326 MDMin: 33 15:53:59 -3233.022215 0.0279 MDMin: 34 15:54:00 -3233.022385 0.0303 MDMin: 35 15:54:02 -3233.022537 0.0279 MDMin: 36 15:54:02 -3233.022687 0.0285 MDMin: 37 15:54:03 -3233.022790 0.0276 MDMin: 38 15:54:05 -3233.022950 0.0280 MDMin: 39 15:54:06 -3233.023046 0.0272 MDMin: 40 15:54:08 -3233.023189 0.0213 MDMin: 41 15:54:08 -3233.023251 0.0307 MDMin: 42 15:54:09 -3233.023413 0.0230 MDMin: 43 15:54:10 -3233.023469 0.0281 MDMin: 44 15:54:11 -3233.023599 0.0214 MDMin: 45 15:54:11 -3233.023672 0.0286 MDMin: 46 15:54:12 -3233.023807 0.0211 MDMin: 47 15:54:13 -3233.023831 0.0280 MDMin: 48 15:54:14 -3233.023947 0.0209 MDMin: 49 15:54:14 -3233.024025 0.0149 MDMin: 50 15:54:15 -3233.024034 0.0297 MDMin: 51 15:54:17 -3233.024139 0.0229 MDMin: 52 15:54:18 -3233.024207 0.0243 MDMin: 53 15:54:19 -3233.024279 0.0189 MDMin: 54 15:54:20 -3233.024292 0.0271 MDMin: 55 15:54:22 -3233.024378 0.0206 MDMin: 56 15:54:24 -3233.024414 0.0259 MDMin: 57 15:54:26 -3233.024487 0.0199 MDMin: 58 15:54:27 -3233.024516 0.0262 MDMin: 59 15:54:27 -3233.024588 0.0202 MDMin: 60 15:54:28 -3233.024600 0.0261 MDMin: 61 15:54:28 -3233.024665 0.0199 MDMin: 62 15:54:29 -3233.024706 0.0264 MDMin: 63 15:54:29 -3233.024770 0.0203 MDMin: 64 15:54:30 -3233.024764 0.0267 MDMin: 65 15:54:31 -3233.024820 0.0202 MDMin: 66 15:54:31 -3233.024857 0.0136 MDMin: 67 15:54:32 -3233.024827 0.0331 MDMin: 68 15:54:33 -3233.024907 0.0212 MDMin: 69 15:54:34 -3233.024951 0.0145 MDMin: 70 15:54:35 -3233.024914 0.0328 MDMin: 71 15:54:36 -3233.024967 0.0218 MDMin: 72 15:54:37 -3233.025007 0.0140 MDMin: 73 15:54:38 -3233.025001 0.0112 MDMin: 74 15:54:40 -3233.024963 0.0353 MDMin: 75 15:54:41 -3233.025013 0.0239 MDMin: 76 15:54:43 -3233.025060 0.0148 MDMin: 77 15:54:45 -3233.025046 0.0332 MDMin: 78 15:54:46 -3233.025092 0.0210 MDMin: 79 15:54:47 -3233.025123 0.0134 MDMin: 80 15:54:48 -3233.025105 0.0108 MDMin: 81 15:54:49 -3233.025049 0.0362 MDMin: 82 15:54:50 -3233.025103 0.0230 MDMin: 83 15:54:51 -3233.025140 0.0148 MDMin: 84 15:54:51 -3233.025125 0.0119 MDMin: 85 15:54:52 -3233.025066 0.0365 MDMin: 86 15:54:52 -3233.025111 0.0246 MDMin: 87 15:54:53 -3233.025144 0.0148 MDMin: 88 15:54:53 -3233.025123 0.0120 MDMin: 89 15:54:54 -3233.025083 0.0091 MDMin: 90 15:54:56 -3233.025056 0.0055 MDMin: 91 15:54:58 -3233.025031 0.0040 MDMin: 92 15:54:58 -3233.024993 0.0382 MDMin: 93 15:55:00 -3233.025040 0.0258 MDMin: 94 15:55:01 -3233.025076 0.0161 MDMin: 95 15:55:02 -3233.025060 0.0127 MDMin: 96 15:55:03 -3233.025020 0.0371 MDMin: 97 15:55:03 -3233.025061 0.0254 MDMin: 98 15:55:04 -3233.025091 0.0153 MDMin: 99 15:55:05 -3233.025067 0.0126 MDMin: 100 15:55:05 -3233.025028 0.0089 MDMin: 101 15:55:06 -3233.025001 0.0052 MDMin: 102 15:55:07 -3233.024976 0.0038 MDMin: 103 15:55:07 -3233.024939 0.0385 MDMin: 104 15:55:09 -3233.024982 0.0269 MDMin: 105 15:55:10 -3233.025018 0.0166 MDMin: 106 15:55:10 -3233.025002 0.0135 MDMin: 107 15:55:11 -3233.024965 0.0098 MDMin: 108 15:55:12 -3233.024926 0.0380 MDMin: 109 15:55:12 -3233.024966 0.0268 MDMin: 110 15:55:14 -3233.024996 0.0161 MDMin: 111 15:55:15 -3233.024974 0.0133 MDMin: 112 15:55:16 -3233.024934 0.0097 MDMin: 113 15:55:17 -3233.024903 0.0056 MDMin: 114 15:55:19 -3233.024879 0.0037 MDMin: 115 15:55:20 -3233.024853 0.0028 MDMin: 116 15:55:22 -3233.024825 0.0023 MDMin: 117 15:55:24 -3233.024792 0.0393 MDMin: 118 15:55:26 -3233.024833 0.0282 MDMin: 119 15:55:28 -3233.024871 0.0172 MDMin: 120 15:55:30 -3233.024858 0.0143 MDMin: 121 15:55:31 -3233.024824 0.0108 MDMin: 122 15:55:34 -3233.024796 0.0066 MDMin: 123 15:55:34 -3233.024767 0.0386 MDMin: 124 15:55:36 -3233.024806 0.0274 MDMin: 125 15:55:38 -3233.024838 0.0166 MDMin: 126 15:55:40 -3233.024818 0.0138 MDMin: 127 15:55:42 -3233.024780 0.0101 MDMin: 128 15:55:43 -3233.024752 0.0060 MDMin: 129 15:55:45 -3233.024729 0.0036 MDMin: 130 15:55:47 -3233.024703 0.0025 MDMin: 131 15:55:48 -3233.024673 0.0020 MDMin: 132 15:55:50 -3233.024648 0.0017 MDMin: 133 15:55:51 -3233.024627 0.0396 MDMin: 134 15:55:52 -3233.024668 0.0285 MDMin: 135 15:55:53 -3233.024707 0.0174 MDMin: 136 15:55:55 -3233.024698 0.0145 MDMin: 137 15:55:57 -3233.024667 0.0110 MDMin: 138 15:55:58 -3233.024641 0.0067 MDMin: 139 15:56:00 -3233.024620 0.0386 MDMin: 140 15:56:02 -3233.024659 0.0275 MDMin: 141 15:56:03 -3233.024692 0.0166 MDMin: 142 15:56:05 -3233.024675 0.0139 MDMin: 143 15:56:06 -3233.024640 0.0103 MDMin: 144 15:56:07 -3233.024613 0.0060 MDMin: 145 15:56:08 -3233.024592 0.0035 MDMin: 146 15:56:09 -3233.024567 0.0025 MDMin: 147 15:56:11 -3233.024540 0.0020 MDMin: 148 15:56:11 -3233.024517 0.0016 MDMin: 149 15:56:13 -3233.024499 0.0014 MDMin: 150 15:56:15 -3233.024467 0.0397 MDMin: 151 15:56:16 -3233.024509 0.0287 MDMin: 152 15:56:18 -3233.024550 0.0176 MDMin: 153 15:56:19 -3233.024543 0.0146 MDMin: 154 15:56:20 -3233.024515 0.0111 MDMin: 155 15:56:21 -3233.024492 0.0068 MDMin: 156 15:56:22 -3233.024474 0.0034 MDMin: 157 15:56:23 -3233.024450 0.0390 MDMin: 158 15:56:24 -3233.024490 0.0279 MDMin: 159 15:56:24 -3233.024525 0.0169 MDMin: 160 15:56:25 -3233.024511 0.0141 MDMin: 161 15:56:26 -3233.024479 0.0105 MDMin: 162 15:56:27 -3233.024453 0.0063 MDMin: 163 15:56:29 -3233.024431 0.0032 MDMin: 164 15:56:30 -3233.024409 0.0023 MDMin: 165 15:56:32 -3233.024386 0.0019 MDMin: 166 15:56:33 -3233.024366 0.0015 MDMin: 167 15:56:34 -3233.024347 0.0013 MDMin: 168 15:56:35 -3233.024325 0.0397 MDMin: 169 15:56:37 -3233.024367 0.0287 MDMin: 170 15:56:38 -3233.024409 0.0176 MDMin: 171 15:56:40 -3233.024404 0.0146 MDMin: 172 15:56:41 -3233.024378 0.0111 MDMin: 173 15:56:43 -3233.024357 0.0068 MDMin: 174 15:56:44 -3233.024340 0.0034 MDMin: 175 15:56:46 -3233.024313 0.0390 MDMin: 176 15:56:47 -3233.024353 0.0279 MDMin: 177 15:56:48 -3233.024390 0.0169 MDMin: 178 15:56:48 -3233.024378 0.0141 MDMin: 179 15:56:49 -3233.024347 0.0106 MDMin: 180 15:56:50 -3233.024323 0.0063 MDMin: 181 15:56:50 -3233.024303 0.0032 MDMin: 182 15:56:51 -3233.024281 0.0023 MDMin: 183 15:56:52 -3233.024260 0.0019 MDMin: 184 15:56:52 -3233.024241 0.0015 MDMin: 185 15:56:53 -3233.024223 0.0013 MDMin: 186 15:56:54 -3233.024203 0.0011 MDMin: 187 15:56:54 -3233.024179 0.0397 MDMin: 188 15:56:55 -3233.024221 0.0288 MDMin: 189 15:56:56 -3233.024264 0.0176 MDMin: 190 15:56:57 -3233.024262 0.0147 MDMin: 191 15:56:57 -3233.024239 0.0112 MDMin: 192 15:56:58 -3233.024219 0.0069 MDMin: 193 15:57:00 -3233.024204 0.0034 MDMin: 194 15:57:00 -3233.024184 0.0389 MDMin: 195 15:57:01 -3233.024224 0.0279 MDMin: 196 15:57:02 -3233.024261 0.0169 MDMin: 197 15:57:02 -3233.024251 0.0141 MDMin: 198 15:57:03 -3233.024222 0.0105 MDMin: 199 15:57:04 -3233.024199 0.0063 MDMin: 200 15:57:04 -3233.024180 0.0031 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3233.007587 Iterations: 16 Function evaluations: 32 Formation Energy: 2.6949816347255364 Migration Energy: 1.0981094981511887 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:57:09 -5140.046126 0.9045 MDMin: 1 15:57:11 -5140.164247 0.6936 MDMin: 2 15:57:12 -5140.369649 0.3660 MDMin: 3 15:57:12 -5140.493099 0.1942 MDMin: 4 15:57:13 -5140.531702 0.1661 MDMin: 5 15:57:14 -5140.537007 0.1183 MDMin: 6 15:57:15 -5140.541130 0.1022 MDMin: 7 15:57:16 -5140.543451 0.0886 MDMin: 8 15:57:17 -5140.544608 0.0803 MDMin: 9 15:57:17 -5140.545962 0.0803 MDMin: 10 15:57:18 -5140.547446 0.0702 MDMin: 11 15:57:18 -5140.549039 0.0653 MDMin: 12 15:57:19 -5140.549619 0.0584 MDMin: 13 15:57:19 -5140.550362 0.0590 MDMin: 14 15:57:20 -5140.551006 0.0542 MDMin: 15 15:57:21 -5140.552066 0.0521 MDMin: 16 15:57:21 -5140.552563 0.0470 MDMin: 17 15:57:22 -5140.553003 0.0424 MDMin: 18 15:57:23 -5140.553516 0.0471 MDMin: 19 15:57:23 -5140.554047 0.0423 MDMin: 20 15:57:24 -5140.554723 0.0354 MDMin: 21 15:57:25 -5140.555025 0.0429 MDMin: 22 15:57:25 -5140.555329 0.0330 MDMin: 23 15:57:26 -5140.555651 0.0393 MDMin: 24 15:57:27 -5140.556057 0.0354 MDMin: 25 15:57:27 -5140.556509 0.0290 MDMin: 26 15:57:28 -5140.556694 0.0375 MDMin: 27 15:57:28 -5140.556962 0.0281 MDMin: 28 15:57:29 -5140.557153 0.0345 MDMin: 29 15:57:30 -5140.557471 0.0310 MDMin: 30 15:57:30 -5140.557748 0.0317 MDMin: 31 15:57:31 -5140.557928 0.0287 MDMin: 32 15:57:31 -5140.558097 0.0302 MDMin: 33 15:57:32 -5140.558264 0.0293 MDMin: 34 15:57:33 -5140.558499 0.0299 MDMin: 35 15:57:34 -5140.558660 0.0283 MDMin: 36 15:57:34 -5140.558832 0.0229 MDMin: 37 15:57:35 -5140.558921 0.0312 MDMin: 38 15:57:35 -5140.559133 0.0231 MDMin: 39 15:57:36 -5140.559213 0.0298 MDMin: 40 15:57:37 -5140.559388 0.0225 MDMin: 41 15:57:37 -5140.559502 0.0286 MDMin: 42 15:57:39 -5140.559635 0.0237 MDMin: 43 15:57:40 -5140.559728 0.0265 MDMin: 44 15:57:41 -5140.559828 0.0249 MDMin: 45 15:57:43 -5140.559938 0.0259 MDMin: 46 15:57:43 -5140.560021 0.0249 MDMin: 47 15:57:44 -5140.560128 0.0194 MDMin: 48 15:57:45 -5140.560161 0.0291 MDMin: 49 15:57:46 -5140.560299 0.0213 MDMin: 50 15:57:47 -5140.560359 0.0267 MDMin: 51 15:57:48 -5140.560464 0.0203 MDMin: 52 15:57:49 -5140.560511 0.0271 MDMin: 53 15:57:51 -5140.560625 0.0198 MDMin: 54 15:57:52 -5140.560655 0.0271 MDMin: 55 15:57:53 -5140.560759 0.0198 MDMin: 56 15:57:54 -5140.560819 0.0267 MDMin: 57 15:57:54 -5140.560915 0.0197 MDMin: 58 15:57:55 -5140.560921 0.0262 MDMin: 59 15:57:56 -5140.561002 0.0198 MDMin: 60 15:57:56 -5140.561053 0.0138 MDMin: 61 15:57:57 -5140.561055 0.0305 MDMin: 62 15:57:57 -5140.561135 0.0219 MDMin: 63 15:57:58 -5140.561188 0.0234 MDMin: 64 15:57:59 -5140.561243 0.0179 MDMin: 65 15:57:59 -5140.561249 0.0274 MDMin: 66 15:58:00 -5140.561321 0.0198 MDMin: 67 15:58:00 -5140.561347 0.0267 MDMin: 68 15:58:01 -5140.561408 0.0192 MDMin: 69 15:58:01 -5140.561431 0.0269 MDMin: 70 15:58:02 -5140.561492 0.0197 MDMin: 71 15:58:02 -5140.561497 0.0270 MDMin: 72 15:58:03 -5140.561551 0.0195 MDMin: 73 15:58:03 -5140.561582 0.0130 MDMin: 74 15:58:04 -5140.561539 0.0334 MDMin: 75 15:58:05 -5140.561617 0.0208 MDMin: 76 15:58:05 -5140.561655 0.0140 MDMin: 77 15:58:06 -5140.561636 0.0326 MDMin: 78 15:58:06 -5140.561687 0.0212 MDMin: 79 15:58:07 -5140.561722 0.0135 MDMin: 80 15:58:07 -5140.561706 0.0330 MDMin: 81 15:58:08 -5140.561764 0.0209 MDMin: 82 15:58:08 -5140.561797 0.0136 MDMin: 83 15:58:09 -5140.561753 0.0333 MDMin: 84 15:58:09 -5140.561801 0.0213 MDMin: 85 15:58:10 -5140.561831 0.0135 MDMin: 86 15:58:10 -5140.561816 0.0105 MDMin: 87 15:58:11 -5140.561788 0.0352 MDMin: 88 15:58:11 -5140.561831 0.0247 MDMin: 89 15:58:12 -5140.561871 0.0147 MDMin: 90 15:58:12 -5140.561846 0.0335 MDMin: 91 15:58:13 -5140.561889 0.0209 MDMin: 92 15:58:13 -5140.561914 0.0132 MDMin: 93 15:58:14 -5140.561888 0.0105 MDMin: 94 15:58:15 -5140.561834 0.0366 MDMin: 95 15:58:15 -5140.561888 0.0223 MDMin: 96 15:58:16 -5140.561918 0.0145 MDMin: 97 15:58:16 -5140.561895 0.0111 MDMin: 98 15:58:17 -5140.561841 0.0363 MDMin: 99 15:58:17 -5140.561879 0.0255 MDMin: 100 15:58:18 -5140.561910 0.0148 MDMin: 101 15:58:18 -5140.561888 0.0124 MDMin: 102 15:58:19 -5140.561843 0.0095 MDMin: 103 15:58:19 -5140.561809 0.0057 MDMin: 104 15:58:20 -5140.561782 0.0038 MDMin: 105 15:58:20 -5140.561739 0.0383 MDMin: 106 15:58:21 -5140.561786 0.0255 MDMin: 107 15:58:22 -5140.561818 0.0161 MDMin: 108 15:58:23 -5140.561797 0.0124 MDMin: 109 15:58:25 -5140.561755 0.0084 MDMin: 110 15:58:26 -5140.561709 0.0379 MDMin: 111 15:58:26 -5140.561749 0.0265 MDMin: 112 15:58:27 -5140.561779 0.0160 MDMin: 113 15:58:27 -5140.561755 0.0131 MDMin: 114 15:58:28 -5140.561712 0.0096 MDMin: 115 15:58:28 -5140.561682 0.0054 MDMin: 116 15:58:29 -5140.561661 0.0042 MDMin: 117 15:58:30 -5140.561633 0.0030 MDMin: 118 15:58:30 -5140.561596 0.0024 MDMin: 119 15:58:31 -5140.561551 0.0392 MDMin: 120 15:58:32 -5140.561592 0.0279 MDMin: 121 15:58:33 -5140.561629 0.0171 MDMin: 122 15:58:34 -5140.561615 0.0141 MDMin: 123 15:58:34 -5140.561578 0.0107 MDMin: 124 15:58:35 -5140.561547 0.0065 MDMin: 125 15:58:35 -5140.561517 0.0385 MDMin: 126 15:58:36 -5140.561557 0.0270 MDMin: 127 15:58:37 -5140.561588 0.0165 MDMin: 128 15:58:37 -5140.561567 0.0135 MDMin: 129 15:58:38 -5140.561526 0.0098 MDMin: 130 15:58:38 -5140.561497 0.0059 MDMin: 131 15:58:39 -5140.561474 0.0037 MDMin: 132 15:58:39 -5140.561447 0.0026 MDMin: 133 15:58:40 -5140.561414 0.0020 MDMin: 134 15:58:40 -5140.561382 0.0394 MDMin: 135 15:58:41 -5140.561423 0.0283 MDMin: 136 15:58:41 -5140.561462 0.0173 MDMin: 137 15:58:41 -5140.561451 0.0143 MDMin: 138 15:58:42 -5140.561418 0.0108 MDMin: 139 15:58:42 -5140.561392 0.0066 MDMin: 140 15:58:43 -5140.561367 0.0385 MDMin: 141 15:58:44 -5140.561406 0.0272 MDMin: 142 15:58:45 -5140.561439 0.0165 MDMin: 143 15:58:45 -5140.561420 0.0137 MDMin: 144 15:58:46 -5140.561383 0.0101 MDMin: 145 15:58:46 -5140.561355 0.0060 MDMin: 146 15:58:46 -5140.561333 0.0035 MDMin: 147 15:58:47 -5140.561308 0.0025 MDMin: 148 15:58:47 -5140.561279 0.0020 MDMin: 149 15:58:48 -5140.561253 0.0016 MDMin: 150 15:58:49 -5140.561229 0.0395 MDMin: 151 15:58:49 -5140.561271 0.0285 MDMin: 152 15:58:50 -5140.561311 0.0174 MDMin: 153 15:58:50 -5140.561302 0.0145 MDMin: 154 15:58:51 -5140.561272 0.0110 MDMin: 155 15:58:51 -5140.561247 0.0067 MDMin: 156 15:58:52 -5140.561228 0.0035 MDMin: 157 15:58:52 -5140.561195 0.0390 MDMin: 158 15:58:53 -5140.561235 0.0279 MDMin: 159 15:58:53 -5140.561270 0.0169 MDMin: 160 15:58:54 -5140.561255 0.0140 MDMin: 161 15:58:54 -5140.561221 0.0105 MDMin: 162 15:58:55 -5140.561194 0.0063 MDMin: 163 15:58:55 -5140.561172 0.0033 MDMin: 164 15:58:55 -5140.561149 0.0024 MDMin: 165 15:58:56 -5140.561125 0.0020 MDMin: 166 15:58:56 -5140.561104 0.0016 MDMin: 167 15:58:57 -5140.561084 0.0014 MDMin: 168 15:58:57 -5140.561062 0.0012 MDMin: 169 15:58:58 -5140.561030 0.0398 MDMin: 170 15:58:58 -5140.561073 0.0288 MDMin: 171 15:58:58 -5140.561115 0.0176 MDMin: 172 15:58:59 -5140.561110 0.0146 MDMin: 173 15:58:59 -5140.561084 0.0112 MDMin: 174 15:59:00 -5140.561062 0.0068 MDMin: 175 15:59:00 -5140.561045 0.0034 MDMin: 176 15:59:00 -5140.561025 0.0389 MDMin: 177 15:59:01 -5140.561065 0.0279 MDMin: 178 15:59:01 -5140.561102 0.0169 MDMin: 179 15:59:02 -5140.561090 0.0140 MDMin: 180 15:59:02 -5140.561059 0.0105 MDMin: 181 15:59:02 -5140.561034 0.0063 MDMin: 182 15:59:03 -5140.561014 0.0032 MDMin: 183 15:59:03 -5140.560993 0.0023 MDMin: 184 15:59:03 -5140.560971 0.0019 MDMin: 185 15:59:04 -5140.560951 0.0015 MDMin: 186 15:59:04 -5140.560933 0.0014 MDMin: 187 15:59:05 -5140.560909 0.0396 MDMin: 188 15:59:05 -5140.560952 0.0287 MDMin: 189 15:59:06 -5140.560995 0.0175 MDMin: 190 15:59:06 -5140.560991 0.0146 MDMin: 191 15:59:06 -5140.560967 0.0111 MDMin: 192 15:59:07 -5140.560946 0.0068 MDMin: 193 15:59:07 -5140.560931 0.0034 MDMin: 194 15:59:08 -5140.560908 0.0389 MDMin: 195 15:59:09 -5140.560948 0.0279 MDMin: 196 15:59:10 -5140.560985 0.0169 MDMin: 197 15:59:10 -5140.560974 0.0140 MDMin: 198 15:59:10 -5140.560945 0.0105 MDMin: 199 15:59:11 -5140.560922 0.0063 MDMin: 200 15:59:11 -5140.560902 0.0032 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5140.544316 Iterations: 15 Function evaluations: 30 Formation Energy: 2.693838528735796 Migration Energy: 1.097030907599219 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1018703164127146, 2.6971343210434497] [6, 1.0981094981511887, 2.6949816347255364] [7, 1.097030907599219, 2.693838528735796] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.1018703164127146, 1.0981094981511887] Fitting Results: (array([1.09294354, 1.11584718]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.0981094981511887, 1.097030907599219] Fitting Results: (array([1.09519645, 0.62921746]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.1018703164127146, 1.0981094981511887, 1.097030907599219] Fitting Results: (array([1.09395352, 0.97459609]), array([1.96867489e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.6971343210434497, 2.6949816347255364] Fitting Results: (array([2.69202465, 0.63870913]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6949816347255364, 2.693838528735796] Fitting Results: (array([2.69189435, 0.66685383]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6971343210434497, 2.6949816347255364, 2.693838528735796] Fitting Results: (array([2.69196624, 0.64687852]), array([6.58521732e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.0951964543769712, 0.0012429388836114885] Vacancy Formation Energy: [2.69189434846978, 7.188658106871415e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.0951964543769712 "source-unit" "eV" "source-std-uncert-value" 0.0012429388836114885 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-c" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 2.69189434846978 "source-unit" "eV" "source-std-uncert-value" 7.188658106871415e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-c" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.01995674439163 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.294839940965176 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Nb" ] } } ]