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: Mo Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 bcc [3.149100035429001] 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 17:44:02 -1708.767128 0.8752 MDMin: 1 17:44:04 -1708.882148 0.6682 MDMin: 2 17:44:05 -1709.039195 0.3080 MDMin: 3 17:44:07 -1709.074259 0.2307 MDMin: 4 17:44:10 -1709.077181 0.1406 MDMin: 5 17:44:13 -1709.080420 0.0690 MDMin: 6 17:44:16 -1709.081220 0.0577 MDMin: 7 17:44:18 -1709.081474 0.0338 MDMin: 8 17:44:20 -1709.081664 0.0370 MDMin: 9 17:44:21 -1709.081796 0.0288 MDMin: 10 17:44:22 -1709.081895 0.0244 MDMin: 11 17:44:25 -1709.081971 0.0354 MDMin: 12 17:44:27 -1709.082025 0.0224 MDMin: 13 17:44:30 -1709.082065 0.0184 MDMin: 14 17:44:32 -1709.082102 0.0169 MDMin: 15 17:44:34 -1709.082135 0.0147 MDMin: 16 17:44:37 -1709.082158 0.0146 MDMin: 17 17:44:39 -1709.082175 0.0080 MDMin: 18 17:44:42 -1709.082192 0.0099 MDMin: 19 17:44:45 -1709.082207 0.0078 MDMin: 20 17:44:48 -1709.082216 0.0087 MDMin: 21 17:44:51 -1709.082223 0.0061 MDMin: 22 17:44:52 -1709.082230 0.0068 MDMin: 23 17:44:54 -1709.082236 0.0077 MDMin: 24 17:44:56 -1709.082240 0.0084 MDMin: 25 17:45:00 -1709.082242 0.0091 MDMin: 26 17:45:02 -1709.082245 0.0100 MDMin: 27 17:45:04 -1709.082248 0.0112 MDMin: 28 17:45:05 -1709.082249 0.0122 MDMin: 29 17:45:07 -1709.082250 0.0130 MDMin: 30 17:45:09 -1709.082251 0.0142 MDMin: 31 17:45:10 -1709.082252 0.0157 MDMin: 32 17:45:11 -1709.082252 0.0170 MDMin: 33 17:45:11 -1709.082253 0.0179 MDMin: 34 17:45:14 -1709.082253 0.0191 MDMin: 35 17:45:15 -1709.082253 0.0206 MDMin: 36 17:45:17 -1709.082253 0.0220 MDMin: 37 17:45:20 -1709.082253 0.0230 MDMin: 38 17:45:22 -1709.082254 0.0240 MDMin: 39 17:45:25 -1709.082254 0.0253 MDMin: 40 17:45:27 -1709.082254 0.0265 MDMin: 41 17:45:29 -1709.082253 0.0273 MDMin: 42 17:45:32 -1709.082253 0.0279 MDMin: 43 17:45:35 -1709.082253 0.0286 MDMin: 44 17:45:38 -1709.082253 0.0292 MDMin: 45 17:45:41 -1709.082253 0.0296 MDMin: 46 17:45:43 -1709.082253 0.0298 MDMin: 47 17:45:46 -1709.082253 0.0299 MDMin: 48 17:45:48 -1709.082253 0.0299 MDMin: 49 17:45:51 -1709.082253 0.0337 MDMin: 50 17:45:53 -1709.082253 0.0389 MDMin: 51 17:45:56 -1709.082253 0.0442 MDMin: 52 17:45:58 -1709.082253 0.0509 MDMin: 53 17:46:01 -1709.082253 0.0585 MDMin: 54 17:46:03 -1709.082252 0.0658 MDMin: 55 17:46:05 -1709.082252 0.0726 MDMin: 56 17:46:07 -1709.082252 0.0801 MDMin: 57 17:46:10 -1709.082252 0.0884 MDMin: 58 17:46:12 -1709.082252 0.0964 MDMin: 59 17:46:15 -1709.082252 0.1033 MDMin: 60 17:46:17 -1709.082252 0.1097 MDMin: 61 17:46:20 -1709.082252 0.1162 MDMin: 62 17:46:24 -1709.082250 0.0757 MDMin: 63 17:46:27 -1709.082249 0.0756 MDMin: 64 17:46:30 -1709.082245 0.0746 MDMin: 65 17:46:33 -1709.082240 0.0716 MDMin: 66 17:46:36 -1709.082236 0.0681 MDMin: 67 17:46:38 -1709.082235 0.0667 MDMin: 68 17:46:41 -1709.082233 0.0625 MDMin: 69 17:46:44 -1709.082230 0.0548 MDMin: 70 17:46:47 -1709.082229 0.0452 MDMin: 71 17:46:50 -1709.082229 0.0420 MDMin: 72 17:46:51 -1709.082229 0.0408 MDMin: 73 17:46:54 -1709.082229 0.0368 MDMin: 74 17:46:56 -1709.082229 0.0324 MDMin: 75 17:46:59 -1709.082230 0.0295 MDMin: 76 17:47:00 -1709.082231 0.0289 MDMin: 77 17:47:01 -1709.082232 0.0320 MDMin: 78 17:47:04 -1709.082234 0.0366 MDMin: 79 17:47:07 -1709.082235 0.0412 MDMin: 80 17:47:08 -1709.082237 0.0442 MDMin: 81 17:47:10 -1709.082238 0.0479 MDMin: 82 17:47:12 -1709.082241 0.0534 MDMin: 83 17:47:14 -1709.082240 0.0348 MDMin: 84 17:47:16 -1709.082240 0.0356 MDMin: 85 17:47:19 -1709.082238 0.0414 MDMin: 86 17:47:21 -1709.082236 0.0505 MDMin: 87 17:47:23 -1709.082234 0.0593 MDMin: 88 17:47:24 -1709.082234 0.0628 MDMin: 89 17:47:25 -1709.082233 0.0682 MDMin: 90 17:47:27 -1709.082232 0.0767 MDMin: 91 17:47:29 -1709.082231 0.0851 MDMin: 92 17:47:31 -1709.082230 0.0891 MDMin: 93 17:47:33 -1709.082230 0.0919 MDMin: 94 17:47:36 -1709.082230 0.0963 MDMin: 95 17:47:39 -1709.082229 0.1005 MDMin: 96 17:47:39 -1709.082229 0.1016 MDMin: 97 17:47:42 -1709.082229 0.1013 MDMin: 98 17:47:44 -1709.082229 0.0998 MDMin: 99 17:47:47 -1709.082229 0.0950 MDMin: 100 17:47:51 -1709.082229 0.0875 MDMin: 101 17:47:54 -1709.082229 0.0845 MDMin: 102 17:47:55 -1709.082229 0.0798 MDMin: 103 17:47:57 -1709.082229 0.0714 MDMin: 104 17:47:58 -1709.082230 0.0619 MDMin: 105 17:48:00 -1709.082230 0.0583 MDMin: 106 17:48:03 -1709.082231 0.1658 MDMin: 107 17:48:06 -1709.082231 0.0508 MDMin: 108 17:48:10 -1709.082231 0.0491 MDMin: 109 17:48:12 -1709.082232 0.0436 MDMin: 110 17:48:14 -1709.082233 0.0357 MDMin: 111 17:48:17 -1709.082234 0.0300 MDMin: 112 17:48:19 -1709.082235 0.0367 MDMin: 113 17:48:21 -1709.082235 0.0309 MDMin: 114 17:48:25 -1709.082236 0.0329 MDMin: 115 17:48:27 -1709.082237 0.0315 MDMin: 116 17:48:30 -1709.082237 0.0267 MDMin: 117 17:48:32 -1709.082238 0.0241 MDMin: 118 17:48:33 -1709.082239 0.0237 MDMin: 119 17:48:34 -1709.082239 0.0250 MDMin: 120 17:48:35 -1709.082240 0.0362 MDMin: 121 17:48:35 -1709.082241 0.0690 MDMin: 122 17:48:36 -1709.082242 0.0629 MDMin: 123 17:48:37 -1709.082242 0.0433 MDMin: 124 17:48:39 -1709.082243 0.0232 MDMin: 125 17:48:42 -1709.082245 0.0240 MDMin: 126 17:48:43 -1709.082247 0.0251 MDMin: 127 17:48:46 -1709.082248 0.0305 MDMin: 128 17:48:48 -1709.082248 0.0256 MDMin: 129 17:48:50 -1709.082249 0.0262 MDMin: 130 17:48:53 -1709.082250 0.0269 MDMin: 131 17:48:56 -1709.082251 0.0274 MDMin: 132 17:48:58 -1709.082251 0.0279 MDMin: 133 17:49:00 -1709.082252 0.0287 MDMin: 134 17:49:03 -1709.082253 0.0298 MDMin: 135 17:49:05 -1709.082254 0.0306 MDMin: 136 17:49:08 -1709.082255 0.0313 MDMin: 137 17:49:10 -1709.082256 0.0324 MDMin: 138 17:49:10 -1709.082257 0.0339 MDMin: 139 17:49:12 -1709.082258 0.0352 MDMin: 140 17:49:14 -1709.082258 0.0362 MDMin: 141 17:49:16 -1709.082259 0.0376 MDMin: 142 17:49:19 -1709.082260 0.2373 MDMin: 143 17:49:22 -1709.082261 0.0842 MDMin: 144 17:49:23 -1709.082262 0.1011 MDMin: 145 17:49:26 -1709.082263 0.1140 MDMin: 146 17:49:30 -1709.082264 0.1242 MDMin: 147 17:49:32 -1709.082265 0.1294 MDMin: 148 17:49:34 -1709.082265 0.1341 MDMin: 149 17:49:37 -1709.082266 0.1406 MDMin: 150 17:49:40 -1709.082267 0.1469 MDMin: 151 17:49:42 -1709.082268 0.1501 MDMin: 152 17:49:45 -1709.082268 0.1516 MDMin: 153 17:49:48 -1709.082269 0.1531 MDMin: 154 17:49:50 -1709.082270 0.1531 MDMin: 155 17:49:51 -1709.082271 0.1516 MDMin: 156 17:49:53 -1709.082271 0.1499 MDMin: 157 17:49:56 -1709.082272 0.1467 MDMin: 158 17:49:59 -1709.082272 0.1407 MDMin: 159 17:50:01 -1709.082273 0.1341 MDMin: 160 17:50:02 -1709.082274 0.1296 MDMin: 161 17:50:04 -1709.082274 0.1231 MDMin: 162 17:50:07 -1709.082275 0.1129 MDMin: 163 17:50:10 -1709.082276 0.1030 MDMin: 164 17:50:12 -1709.082276 0.0975 MDMin: 165 17:50:17 -1709.082276 0.0903 MDMin: 166 17:50:20 -1709.082277 0.0802 MDMin: 167 17:50:23 -1709.082278 0.0709 MDMin: 168 17:50:25 -1709.082278 0.0664 MDMin: 169 17:50:26 -1709.082279 0.0609 MDMin: 170 17:50:29 -1709.082279 0.0531 MDMin: 171 17:50:31 -1709.082280 0.0462 MDMin: 172 17:50:32 -1709.082280 0.0431 MDMin: 173 17:50:35 -1709.082280 0.0393 MDMin: 174 17:50:37 -1709.082281 0.0339 MDMin: 175 17:50:39 -1709.082281 0.0294 MDMin: 176 17:50:42 -1709.082282 0.0275 MDMin: 177 17:50:44 -1709.082282 0.0250 MDMin: 178 17:50:46 -1709.082282 0.0233 MDMin: 179 17:50:50 -1709.082283 0.0233 MDMin: 180 17:50:52 -1709.082283 0.0233 MDMin: 181 17:50:55 -1709.082283 0.0233 MDMin: 182 17:50:57 -1709.082284 0.0232 MDMin: 183 17:50:59 -1709.082284 0.0230 MDMin: 184 17:51:01 -1709.082284 0.0230 MDMin: 185 17:51:02 -1709.082284 0.0228 MDMin: 186 17:51:05 -1709.082285 0.0226 MDMin: 187 17:51:06 -1709.082285 0.0224 MDMin: 188 17:51:07 -1709.082285 0.0223 MDMin: 189 17:51:07 -1709.082285 0.0221 MDMin: 190 17:51:08 -1709.082285 0.0219 MDMin: 191 17:51:11 -1709.082286 0.0216 MDMin: 192 17:51:13 -1709.082286 0.0214 MDMin: 193 17:51:15 -1709.082286 0.0213 MDMin: 194 17:51:19 -1709.082286 0.0211 MDMin: 195 17:51:22 -1709.082286 0.0208 MDMin: 196 17:51:24 -1709.082286 0.0205 MDMin: 197 17:51:26 -1709.082286 0.0204 MDMin: 198 17:51:28 -1709.082286 0.0202 MDMin: 199 17:51:30 -1709.082286 0.0199 MDMin: 200 17:51:32 -1709.082286 0.0196 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1709.081852 Iterations: 16 Function evaluations: 32 Formation Energy: 2.814647661037725 Migration Energy: 1.3057188168786524 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:51:42 -2960.989150 0.8750 MDMin: 1 17:51:45 -2961.104042 0.6680 MDMin: 2 17:51:50 -2961.260707 0.3080 MDMin: 3 17:51:52 -2961.295891 0.2316 MDMin: 4 17:51:56 -2961.298720 0.1416 MDMin: 5 17:51:58 -2961.301919 0.0677 MDMin: 6 17:52:01 -2961.302690 0.0595 MDMin: 7 17:52:03 -2961.302928 0.0300 MDMin: 8 17:52:05 -2961.303138 0.0364 MDMin: 9 17:52:09 -2961.303281 0.0288 MDMin: 10 17:52:11 -2961.303387 0.0225 MDMin: 11 17:52:13 -2961.303479 0.0342 MDMin: 12 17:52:16 -2961.303549 0.0241 MDMin: 13 17:52:19 -2961.303599 0.0201 MDMin: 14 17:52:23 -2961.303644 0.0162 MDMin: 15 17:52:27 -2961.303691 0.0147 MDMin: 16 17:52:29 -2961.303727 0.0172 MDMin: 17 17:52:31 -2961.303752 0.0090 MDMin: 18 17:52:34 -2961.303776 0.0098 MDMin: 19 17:52:38 -2961.303801 0.0080 MDMin: 20 17:52:41 -2961.303820 0.0112 MDMin: 21 17:52:43 -2961.303832 0.0049 MDMin: 22 17:52:46 -2961.303844 0.0061 MDMin: 23 17:52:49 -2961.303857 0.0056 MDMin: 24 17:52:52 -2961.303866 0.0077 MDMin: 25 17:52:54 -2961.303872 0.0062 MDMin: 26 17:52:57 -2961.303878 0.0068 MDMin: 27 17:52:59 -2961.303885 0.0076 MDMin: 28 17:53:02 -2961.303890 0.0083 MDMin: 29 17:53:04 -2961.303893 0.0089 MDMin: 30 17:53:07 -2961.303896 0.0096 MDMin: 31 17:53:10 -2961.303899 0.0107 MDMin: 32 17:53:13 -2961.303902 0.0117 MDMin: 33 17:53:16 -2961.303903 0.0124 MDMin: 34 17:53:17 -2961.303904 0.0134 MDMin: 35 17:53:19 -2961.303906 0.0147 MDMin: 36 17:53:22 -2961.303907 0.0160 MDMin: 37 17:53:25 -2961.303908 0.0169 MDMin: 38 17:53:27 -2961.303909 0.0179 MDMin: 39 17:53:29 -2961.303909 0.0192 MDMin: 40 17:53:32 -2961.303910 0.0207 MDMin: 41 17:53:35 -2961.303910 0.0219 MDMin: 42 17:53:38 -2961.303910 0.0229 MDMin: 43 17:53:40 -2961.303911 0.0240 MDMin: 44 17:53:42 -2961.303911 0.0254 MDMin: 45 17:53:44 -2961.303911 0.0267 MDMin: 46 17:53:47 -2961.303911 0.0318 MDMin: 47 17:53:48 -2961.303911 0.0375 MDMin: 48 17:53:49 -2961.303911 0.0451 MDMin: 49 17:53:51 -2961.303911 0.0539 MDMin: 50 17:53:53 -2961.303911 0.0623 MDMin: 51 17:53:56 -2961.303911 0.0703 MDMin: 52 17:53:59 -2961.303911 0.0793 MDMin: 53 17:54:01 -2961.303911 0.0895 MDMin: 54 17:54:02 -2961.303911 0.0990 MDMin: 55 17:54:04 -2961.303911 0.1070 MDMin: 56 17:54:06 -2961.303911 0.1147 MDMin: 57 17:54:08 -2961.303911 0.1223 MDMin: 58 17:54:11 -2961.303911 0.1287 MDMin: 59 17:54:13 -2961.303911 0.1331 MDMin: 60 17:54:15 -2961.303910 0.0647 MDMin: 61 17:54:18 -2961.303909 0.0649 MDMin: 62 17:54:21 -2961.303904 0.0650 MDMin: 63 17:54:23 -2961.303899 0.0639 MDMin: 64 17:54:26 -2961.303896 0.0616 MDMin: 65 17:54:29 -2961.303896 0.0607 MDMin: 66 17:54:31 -2961.303894 0.0581 MDMin: 67 17:54:33 -2961.303893 0.0527 MDMin: 68 17:54:36 -2961.303894 0.0441 MDMin: 69 17:54:37 -2961.303898 0.0335 MDMin: 70 17:54:40 -2961.303901 0.0333 MDMin: 71 17:54:41 -2961.303902 0.0346 MDMin: 72 17:54:43 -2961.303905 0.0398 MDMin: 73 17:54:46 -2961.303906 0.0547 MDMin: 74 17:54:48 -2961.303906 0.0571 MDMin: 75 17:54:51 -2961.303905 0.0641 MDMin: 76 17:54:52 -2961.303903 0.0748 MDMin: 77 17:54:55 -2961.303902 0.0851 MDMin: 78 17:54:58 -2961.303901 0.0888 MDMin: 79 17:55:00 -2961.303901 0.0912 MDMin: 80 17:55:03 -2961.303900 0.0958 MDMin: 81 17:55:05 -2961.303899 0.1001 MDMin: 82 17:55:06 -2961.303898 0.1000 MDMin: 83 17:55:10 -2961.303898 0.0985 MDMin: 84 17:55:11 -2961.303898 0.0975 MDMin: 85 17:55:12 -2961.303897 0.0937 MDMin: 86 17:55:14 -2961.303896 0.0860 MDMin: 87 17:55:15 -2961.303896 0.0791 MDMin: 88 17:55:17 -2961.303896 0.0767 MDMin: 89 17:55:20 -2961.303895 0.0693 MDMin: 90 17:55:22 -2961.303895 0.0583 MDMin: 91 17:55:24 -2961.303894 0.0513 MDMin: 92 17:55:26 -2961.303894 0.0496 MDMin: 93 17:55:28 -2961.303894 0.1642 MDMin: 94 17:55:30 -2961.303894 0.0400 MDMin: 95 17:55:31 -2961.303894 0.0386 MDMin: 96 17:55:32 -2961.303894 0.0341 MDMin: 97 17:55:33 -2961.303894 0.0281 MDMin: 98 17:55:35 -2961.303893 0.0270 MDMin: 99 17:55:36 -2961.303893 0.0274 MDMin: 100 17:55:37 -2961.303893 0.0277 MDMin: 101 17:55:39 -2961.303893 0.0281 MDMin: 102 17:55:41 -2961.303893 0.0285 MDMin: 103 17:55:41 -2961.303893 0.0303 MDMin: 104 17:55:42 -2961.303893 0.0305 MDMin: 105 17:55:43 -2961.303893 0.0285 MDMin: 106 17:55:46 -2961.303893 0.0232 MDMin: 107 17:55:48 -2961.303893 0.0227 MDMin: 108 17:55:50 -2961.303893 0.0224 MDMin: 109 17:55:52 -2961.303894 0.0245 MDMin: 110 17:55:54 -2961.303894 0.0396 MDMin: 111 17:55:55 -2961.303894 0.0873 MDMin: 112 17:55:58 -2961.303894 0.0942 MDMin: 113 17:55:59 -2961.303894 0.0395 MDMin: 114 17:56:00 -2961.303894 0.1533 MDMin: 115 17:56:01 -2961.303894 0.0918 MDMin: 116 17:56:02 -2961.303894 0.0479 MDMin: 117 17:56:03 -2961.303894 0.0402 MDMin: 118 17:56:06 -2961.303894 0.0421 MDMin: 119 17:56:07 -2961.303895 0.0216 MDMin: 120 17:56:09 -2961.303895 0.0228 MDMin: 121 17:56:11 -2961.303895 0.0243 MDMin: 122 17:56:13 -2961.303895 0.0255 MDMin: 123 17:56:15 -2961.303896 0.0240 MDMin: 124 17:56:16 -2961.303896 0.0246 MDMin: 125 17:56:18 -2961.303896 0.0254 MDMin: 126 17:56:20 -2961.303896 0.0264 MDMin: 127 17:56:21 -2961.303896 0.0269 MDMin: 128 17:56:23 -2961.303897 0.0275 MDMin: 129 17:56:25 -2961.303897 0.0284 MDMin: 130 17:56:27 -2961.303897 0.0295 MDMin: 131 17:56:30 -2961.303897 0.0304 MDMin: 132 17:56:32 -2961.303897 0.0312 MDMin: 133 17:56:34 -2961.303898 0.0323 MDMin: 134 17:56:35 -2961.303898 0.0339 MDMin: 135 17:56:36 -2961.303898 0.0354 MDMin: 136 17:56:36 -2961.303898 0.2182 MDMin: 137 17:56:37 -2961.303898 0.0780 MDMin: 138 17:56:39 -2961.303899 0.0943 MDMin: 139 17:56:41 -2961.303899 0.1072 MDMin: 140 17:56:42 -2961.303899 0.1197 MDMin: 141 17:56:42 -2961.303900 0.1259 MDMin: 142 17:56:43 -2961.303900 0.1296 MDMin: 143 17:56:44 -2961.303900 0.1363 MDMin: 144 17:56:48 -2961.303900 0.1441 MDMin: 145 17:56:50 -2961.303900 0.1485 MDMin: 146 17:56:53 -2961.303901 0.1499 MDMin: 147 17:56:55 -2961.303901 0.1517 MDMin: 148 17:56:56 -2961.303901 0.1522 MDMin: 149 17:56:57 -2961.303901 0.1505 MDMin: 150 17:56:59 -2961.303901 0.1486 MDMin: 151 17:57:00 -2961.303901 0.1459 MDMin: 152 17:57:01 -2961.303902 0.1404 MDMin: 153 17:57:02 -2961.303902 0.1324 MDMin: 154 17:57:02 -2961.303902 0.1266 MDMin: 155 17:57:03 -2961.303902 0.1218 MDMin: 156 17:57:04 -2961.303902 0.1131 MDMin: 157 17:57:04 -2961.303903 0.1003 MDMin: 158 17:57:07 -2961.303903 0.0910 MDMin: 159 17:57:08 -2961.303903 0.0871 MDMin: 160 17:57:11 -2961.303903 0.0781 MDMin: 161 17:57:12 -2961.303903 0.0638 MDMin: 162 17:57:15 -2961.303903 0.0475 MDMin: 163 17:57:16 -2961.303904 0.0425 MDMin: 164 17:57:17 -2961.303904 0.0410 MDMin: 165 17:57:19 -2961.303904 0.0356 MDMin: 166 17:57:21 -2961.303904 0.0322 MDMin: 167 17:57:24 -2961.303904 0.0301 MDMin: 168 17:57:25 -2961.303904 0.0268 MDMin: 169 17:57:26 -2961.303904 0.0234 MDMin: 170 17:57:28 -2961.303904 0.0234 MDMin: 171 17:57:30 -2961.303904 0.0234 MDMin: 172 17:57:31 -2961.303904 0.0234 MDMin: 173 17:57:33 -2961.303904 0.0233 MDMin: 174 17:57:34 -2961.303905 0.0230 MDMin: 175 17:57:35 -2961.303905 0.0229 MDMin: 176 17:57:35 -2961.303905 0.0229 MDMin: 177 17:57:36 -2961.303905 0.0227 MDMin: 178 17:57:38 -2961.303905 0.0223 MDMin: 179 17:57:40 -2961.303905 0.0219 MDMin: 180 17:57:42 -2961.303905 0.0218 MDMin: 181 17:57:43 -2961.303905 0.0217 MDMin: 182 17:57:45 -2961.303905 0.0215 MDMin: 183 17:57:47 -2961.303905 0.0212 MDMin: 184 17:57:49 -2961.303905 0.0210 MDMin: 185 17:57:50 -2961.303905 0.0209 MDMin: 186 17:57:52 -2961.303904 0.0207 MDMin: 187 17:57:54 -2961.303904 0.0204 MDMin: 188 17:57:55 -2961.303904 0.0201 MDMin: 189 17:57:57 -2961.303904 0.0199 MDMin: 190 17:57:58 -2961.303904 0.0198 MDMin: 191 17:58:00 -2961.303904 0.0196 MDMin: 192 17:58:00 -2961.303904 0.0193 MDMin: 193 17:58:02 -2961.303904 0.0190 MDMin: 194 17:58:04 -2961.303904 0.0189 MDMin: 195 17:58:05 -2961.303904 0.0187 MDMin: 196 17:58:07 -2961.303904 0.0185 MDMin: 197 17:58:09 -2961.303904 0.0182 MDMin: 198 17:58:11 -2961.303904 0.0180 MDMin: 199 17:58:12 -2961.303903 0.0179 MDMin: 200 17:58:13 -2961.303903 0.0177 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2961.303642 Iterations: 16 Function evaluations: 32 Formation Energy: 2.8139208473853614 Migration Energy: 1.3047504043020126 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:58:22 -4708.593451 0.8745 MDMin: 1 17:58:23 -4708.708539 0.6675 MDMin: 2 17:58:24 -4708.865161 0.3078 MDMin: 3 17:58:26 -4708.900218 0.2314 MDMin: 4 17:58:27 -4708.903102 0.1413 MDMin: 5 17:58:28 -4708.906313 0.0677 MDMin: 6 17:58:29 -4708.907059 0.0581 MDMin: 7 17:58:30 -4708.907287 0.0280 MDMin: 8 17:58:31 -4708.907495 0.0356 MDMin: 9 17:58:33 -4708.907635 0.0285 MDMin: 10 17:58:34 -4708.907740 0.0221 MDMin: 11 17:58:35 -4708.907834 0.0344 MDMin: 12 17:58:37 -4708.907907 0.0248 MDMin: 13 17:58:38 -4708.907959 0.0202 MDMin: 14 17:58:40 -4708.908008 0.0166 MDMin: 15 17:58:41 -4708.908060 0.0153 MDMin: 16 17:58:42 -4708.908102 0.0186 MDMin: 17 17:58:43 -4708.908131 0.0097 MDMin: 18 17:58:44 -4708.908160 0.0106 MDMin: 19 17:58:45 -4708.908191 0.0087 MDMin: 20 17:58:46 -4708.908215 0.0128 MDMin: 21 17:58:47 -4708.908231 0.0056 MDMin: 22 17:58:47 -4708.908247 0.0069 MDMin: 23 17:58:48 -4708.908265 0.0062 MDMin: 24 17:58:49 -4708.908279 0.0093 MDMin: 25 17:58:50 -4708.908288 0.0049 MDMin: 26 17:58:52 -4708.908297 0.0053 MDMin: 27 17:58:53 -4708.908308 0.0058 MDMin: 28 17:58:54 -4708.908316 0.0071 MDMin: 29 17:58:55 -4708.908321 0.0068 MDMin: 30 17:58:56 -4708.908326 0.0073 MDMin: 31 17:58:57 -4708.908333 0.0081 MDMin: 32 17:58:58 -4708.908338 0.0089 MDMin: 33 17:58:59 -4708.908340 0.0094 MDMin: 34 17:59:00 -4708.908343 0.0101 MDMin: 35 17:59:01 -4708.908347 0.0111 MDMin: 36 17:59:02 -4708.908350 0.0121 MDMin: 37 17:59:04 -4708.908351 0.0129 MDMin: 38 17:59:06 -4708.908353 0.0137 MDMin: 39 17:59:07 -4708.908355 0.0148 MDMin: 40 17:59:07 -4708.908357 0.0161 MDMin: 41 17:59:08 -4708.908358 0.0173 MDMin: 42 17:59:10 -4708.908359 0.0182 MDMin: 43 17:59:11 -4708.908360 0.0193 MDMin: 44 17:59:13 -4708.908360 0.0239 MDMin: 45 17:59:14 -4708.908361 0.0300 MDMin: 46 17:59:16 -4708.908362 0.0359 MDMin: 47 17:59:17 -4708.908362 0.0424 MDMin: 48 17:59:19 -4708.908363 0.0508 MDMin: 49 17:59:21 -4708.908363 0.0609 MDMin: 50 17:59:22 -4708.908363 0.0707 MDMin: 51 17:59:24 -4708.908364 0.0799 MDMin: 52 17:59:25 -4708.908364 0.0899 MDMin: 53 17:59:25 -4708.908364 0.1008 MDMin: 54 17:59:26 -4708.908364 0.1111 MDMin: 55 17:59:26 -4708.908364 0.1194 MDMin: 56 17:59:27 -4708.908364 0.1267 MDMin: 57 17:59:27 -4708.908364 0.1334 MDMin: 58 17:59:29 -4708.908364 0.1384 MDMin: 59 17:59:30 -4708.908364 0.1413 MDMin: 60 17:59:30 -4708.908364 0.0571 MDMin: 61 17:59:30 -4708.908362 0.0574 MDMin: 62 17:59:31 -4708.908358 0.0581 MDMin: 63 17:59:32 -4708.908353 0.0582 MDMin: 64 17:59:34 -4708.908351 0.0573 MDMin: 65 17:59:35 -4708.908350 0.0567 MDMin: 66 17:59:36 -4708.908349 0.0552 MDMin: 67 17:59:37 -4708.908350 0.0516 MDMin: 68 17:59:38 -4708.908353 0.0456 MDMin: 69 17:59:40 -4708.908356 0.0415 MDMin: 70 17:59:41 -4708.908357 0.0406 MDMin: 71 17:59:42 -4708.908361 0.0370 MDMin: 72 17:59:44 -4708.908362 0.0747 MDMin: 73 17:59:45 -4708.908362 0.0771 MDMin: 74 17:59:45 -4708.908361 0.0840 MDMin: 75 17:59:46 -4708.908360 0.0929 MDMin: 76 17:59:47 -4708.908359 0.0995 MDMin: 77 17:59:48 -4708.908359 0.1010 MDMin: 78 17:59:49 -4708.908359 0.1016 MDMin: 79 17:59:50 -4708.908358 0.1017 MDMin: 80 17:59:51 -4708.908357 0.0983 MDMin: 81 17:59:52 -4708.908357 0.0903 MDMin: 82 17:59:53 -4708.908356 0.0875 MDMin: 83 17:59:54 -4708.908356 0.0832 MDMin: 84 17:59:55 -4708.908355 0.0753 MDMin: 85 17:59:56 -4708.908355 0.0648 MDMin: 86 17:59:57 -4708.908355 0.0603 MDMin: 87 17:59:57 -4708.908354 0.0579 MDMin: 88 17:59:58 -4708.908354 0.0516 MDMin: 89 17:59:59 -4708.908353 0.0416 MDMin: 90 18:00:00 -4708.908353 0.1485 MDMin: 91 18:00:00 -4708.908353 0.0320 MDMin: 92 18:00:01 -4708.908353 0.0276 MDMin: 93 18:00:01 -4708.908352 0.0242 MDMin: 94 18:00:02 -4708.908352 0.0242 MDMin: 95 18:00:03 -4708.908352 0.0250 MDMin: 96 18:00:03 -4708.908352 0.0253 MDMin: 97 18:00:04 -4708.908351 0.0256 MDMin: 98 18:00:06 -4708.908351 0.0259 MDMin: 99 18:00:07 -4708.908351 0.0262 MDMin: 100 18:00:08 -4708.908351 0.0266 MDMin: 101 18:00:09 -4708.908351 0.0273 MDMin: 102 18:00:10 -4708.908351 0.0284 MDMin: 103 18:00:11 -4708.908351 0.0263 MDMin: 104 18:00:12 -4708.908351 0.0234 MDMin: 105 18:00:12 -4708.908351 0.0214 MDMin: 106 18:00:13 -4708.908350 0.0211 MDMin: 107 18:00:13 -4708.908350 0.0217 MDMin: 108 18:00:14 -4708.908350 0.0278 MDMin: 109 18:00:14 -4708.908350 0.0684 MDMin: 110 18:00:15 -4708.908350 0.0574 MDMin: 111 18:00:15 -4708.908350 0.0392 MDMin: 112 18:00:16 -4708.908350 0.0459 MDMin: 113 18:00:16 -4708.908350 0.0756 MDMin: 114 18:00:17 -4708.908350 0.1090 MDMin: 115 18:00:17 -4708.908350 0.0517 MDMin: 116 18:00:18 -4708.908350 0.0376 MDMin: 117 18:00:18 -4708.908350 0.0214 MDMin: 118 18:00:19 -4708.908350 0.0222 MDMin: 119 18:00:19 -4708.908350 0.0232 MDMin: 120 18:00:19 -4708.908350 0.0412 MDMin: 121 18:00:20 -4708.908350 0.0245 MDMin: 122 18:00:20 -4708.908350 0.0249 MDMin: 123 18:00:21 -4708.908350 0.0255 MDMin: 124 18:00:21 -4708.908350 0.0263 MDMin: 125 18:00:22 -4708.908350 0.0268 MDMin: 126 18:00:22 -4708.908350 0.0274 MDMin: 127 18:00:23 -4708.908350 0.0281 MDMin: 128 18:00:23 -4708.908350 0.0291 MDMin: 129 18:00:24 -4708.908350 0.0301 MDMin: 130 18:00:24 -4708.908350 0.0309 MDMin: 131 18:00:25 -4708.908350 0.0319 MDMin: 132 18:00:25 -4708.908350 0.0334 MDMin: 133 18:00:25 -4708.908350 0.0349 MDMin: 134 18:00:26 -4708.908350 0.1950 MDMin: 135 18:00:26 -4708.908350 0.0782 MDMin: 136 18:00:27 -4708.908350 0.0935 MDMin: 137 18:00:27 -4708.908351 0.1050 MDMin: 138 18:00:27 -4708.908351 0.1153 MDMin: 139 18:00:28 -4708.908351 0.1204 MDMin: 140 18:00:28 -4708.908351 0.1258 MDMin: 141 18:00:28 -4708.908351 0.1333 MDMin: 142 18:00:29 -4708.908351 0.1404 MDMin: 143 18:00:29 -4708.908351 0.1443 MDMin: 144 18:00:29 -4708.908351 0.1467 MDMin: 145 18:00:30 -4708.908351 0.1496 MDMin: 146 18:00:30 -4708.908351 0.1517 MDMin: 147 18:00:31 -4708.908351 0.1518 MDMin: 148 18:00:31 -4708.908351 0.1512 MDMin: 149 18:00:32 -4708.908351 0.1494 MDMin: 150 18:00:32 -4708.908351 0.1453 MDMin: 151 18:00:33 -4708.908351 0.1404 MDMin: 152 18:00:33 -4708.908351 0.1368 MDMin: 153 18:00:34 -4708.908351 0.1311 MDMin: 154 18:00:35 -4708.908351 0.1220 MDMin: 155 18:00:35 -4708.908351 0.1129 MDMin: 156 18:00:35 -4708.908351 0.1075 MDMin: 157 18:00:36 -4708.908351 0.1003 MDMin: 158 18:00:36 -4708.908351 0.0897 MDMin: 159 18:00:37 -4708.908351 0.0803 MDMin: 160 18:00:37 -4708.908351 0.0754 MDMin: 161 18:00:38 -4708.908352 0.0692 MDMin: 162 18:00:38 -4708.908352 0.0606 MDMin: 163 18:00:39 -4708.908352 0.0532 MDMin: 164 18:00:39 -4708.908352 0.0497 MDMin: 165 18:00:39 -4708.908352 0.0452 MDMin: 166 18:00:40 -4708.908352 0.0391 MDMin: 167 18:00:40 -4708.908352 0.0339 MDMin: 168 18:00:40 -4708.908352 0.0318 MDMin: 169 18:00:41 -4708.908352 0.0288 MDMin: 170 18:00:41 -4708.908352 0.0246 MDMin: 171 18:00:41 -4708.908352 0.0235 MDMin: 172 18:00:42 -4708.908352 0.0235 MDMin: 173 18:00:42 -4708.908352 0.0234 MDMin: 174 18:00:43 -4708.908352 0.0233 MDMin: 175 18:00:44 -4708.908352 0.0232 MDMin: 176 18:00:44 -4708.908352 0.0232 MDMin: 177 18:00:45 -4708.908352 0.0230 MDMin: 178 18:00:46 -4708.908352 0.0227 MDMin: 179 18:00:47 -4708.908352 0.0223 MDMin: 180 18:00:47 -4708.908352 0.0221 MDMin: 181 18:00:48 -4708.908352 0.0220 MDMin: 182 18:00:49 -4708.908352 0.0218 MDMin: 183 18:00:50 -4708.908352 0.0216 MDMin: 184 18:00:51 -4708.908352 0.0215 MDMin: 185 18:00:52 -4708.908352 0.0213 MDMin: 186 18:00:52 -4708.908352 0.0210 MDMin: 187 18:00:53 -4708.908352 0.0208 MDMin: 188 18:00:54 -4708.908352 0.0207 MDMin: 189 18:00:55 -4708.908352 0.0205 MDMin: 190 18:00:56 -4708.908351 0.0202 MDMin: 191 18:00:57 -4708.908351 0.0199 MDMin: 192 18:00:57 -4708.908351 0.0198 MDMin: 193 18:00:58 -4708.908351 0.0196 MDMin: 194 18:00:58 -4708.908351 0.0194 MDMin: 195 18:00:58 -4708.908351 0.0191 MDMin: 196 18:00:59 -4708.908351 0.0190 MDMin: 197 18:00:59 -4708.908351 0.0188 MDMin: 198 18:01:00 -4708.908351 0.0186 MDMin: 199 18:01:00 -4708.908351 0.0184 MDMin: 200 18:01:01 -4708.908351 0.0182 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4708.959683 Iterations: 14 Function evaluations: 28 Formation Energy: 2.813557405116626 Migration Energy: 1.2529417456426017 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.3057188168786524, 2.814647661037725] [6, 1.3047504043020126, 2.8139208473853614] [7, 1.2529417456426017, 2.813557405116626] [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: [1.3057188168786524, 1.3047504043020126] Fitting Results: (array([1.30342017, 0.2873312 ]), 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: [1.3047504043020126, 1.2529417456426017] Fitting Results: (array([ 1.16482623, 30.22362128]), 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: [1.3057188168786524, 1.3047504043020126, 1.2529417456426017] Fitting Results: (array([1.24128884, 8.97675829]), array([0.00074503]), 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: [2.814647661037725, 2.8139208473853614] Fitting Results: (array([2.81292248, 0.21564801]), 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: [2.8139208473853614, 2.813557405116626] Fitting Results: (array([2.81293927, 0.21202134]), 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: [2.814647661037725, 2.8139208473853614, 2.813557405116626] Fitting Results: (array([2.81293 , 0.21459532]), array([1.09342969e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.164826231702187, 0.07646261077443506] Vacancy Formation Energy: [2.8129392670847597, 9.263139488346894e-06] 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" 1.164826231702187 "source-unit" "eV" "source-std-uncert-value" 0.07646261077443506 } "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" 3.149100035429001 "source-unit" "angstrom" } "host-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "host-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } } { "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" 2.8129392670847597 "source-unit" "eV" "source-std-uncert-value" 9.263139488346894e-06 } "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" 3.149100035429001 "source-unit" "angstrom" } "host-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "host-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.760660386176017 "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" 3.149100035429001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.149100035429001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.149100035429001 "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" [ "Mo" ] } } ]