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: Na EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 bcc [2.405484482645988] 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 11:36:58 -2065.908552 3.1883 MDMin: 1 11:36:59 -2066.678332 0.9387 MDMin: 2 11:37:01 -2066.868447 1.3067 MDMin: 3 11:37:02 -2066.954635 0.9752 MDMin: 4 11:37:03 -2067.115445 0.4717 MDMin: 5 11:37:04 -2067.159466 0.2174 MDMin: 6 11:37:05 -2067.178193 0.2894 MDMin: 7 11:37:06 -2067.173058 0.3824 MDMin: 8 11:37:07 -2067.196361 0.2887 MDMin: 9 11:37:08 -2067.216800 0.1501 MDMin: 10 11:37:09 -2067.223915 0.1162 MDMin: 11 11:37:11 -2067.226585 0.1358 MDMin: 12 11:37:12 -2067.221411 0.1955 MDMin: 13 11:37:13 -2067.228569 0.1586 MDMin: 14 11:37:14 -2067.235150 0.0914 MDMin: 15 11:37:15 -2067.237207 0.0840 MDMin: 16 11:37:17 -2067.237292 0.0847 MDMin: 17 11:37:18 -2067.234140 0.1278 MDMin: 18 11:37:19 -2067.236127 0.0996 MDMin: 19 11:37:21 -2067.239377 0.0907 MDMin: 20 11:37:22 -2067.240262 0.0758 MDMin: 21 11:37:24 -2067.239919 0.0905 MDMin: 22 11:37:25 -2067.237639 0.0880 MDMin: 23 11:37:26 -2067.238335 0.0970 MDMin: 24 11:37:28 -2067.240495 0.0714 MDMin: 25 11:37:30 -2067.241032 0.0829 MDMin: 26 11:37:32 -2067.240657 0.0707 MDMin: 27 11:37:34 -2067.238916 0.0920 MDMin: 28 11:37:36 -2067.239255 0.0658 MDMin: 29 11:37:38 -2067.240878 0.0818 MDMin: 30 11:37:40 -2067.241268 0.0718 MDMin: 31 11:37:41 -2067.240935 0.0791 MDMin: 32 11:37:43 -2067.239512 0.0617 MDMin: 33 11:37:45 -2067.239736 0.0818 MDMin: 34 11:37:46 -2067.241046 0.0660 MDMin: 35 11:37:48 -2067.241357 0.0724 MDMin: 36 11:37:50 -2067.241074 0.0642 MDMin: 37 11:37:52 -2067.239905 0.0768 MDMin: 38 11:37:54 -2067.240073 0.0579 MDMin: 39 11:37:56 -2067.241148 0.0703 MDMin: 40 11:37:58 -2067.241403 0.0633 MDMin: 41 11:37:59 -2067.241165 0.0682 MDMin: 42 11:38:01 -2067.240193 0.0542 MDMin: 43 11:38:02 -2067.240331 0.0699 MDMin: 44 11:38:04 -2067.241219 0.0572 MDMin: 45 11:38:06 -2067.241429 0.0624 MDMin: 46 11:38:07 -2067.241231 0.0552 MDMin: 47 11:38:08 -2067.240425 0.0656 MDMin: 48 11:38:09 -2067.240540 0.0493 MDMin: 49 11:38:10 -2067.241275 0.0598 MDMin: 50 11:38:12 -2067.241449 0.0537 MDMin: 51 11:38:13 -2067.241284 0.0577 MDMin: 52 11:38:15 -2067.240617 0.0454 MDMin: 53 11:38:17 -2067.240713 0.0589 MDMin: 54 11:38:19 -2067.241320 0.0478 MDMin: 55 11:38:21 -2067.241463 0.0522 MDMin: 56 11:38:23 -2067.241327 0.0457 MDMin: 57 11:38:24 -2067.240780 0.0547 MDMin: 58 11:38:26 -2067.240858 0.0408 MDMin: 59 11:38:27 -2067.241356 0.0495 MDMin: 60 11:38:28 -2067.241473 0.0441 MDMin: 61 11:38:30 -2067.241363 0.0475 MDMin: 62 11:38:32 -2067.240919 0.0380 MDMin: 63 11:38:33 -2067.240985 0.0482 MDMin: 64 11:38:35 -2067.241387 0.0387 MDMin: 65 11:38:36 -2067.241482 0.0424 MDMin: 66 11:38:39 -2067.241394 0.0369 MDMin: 67 11:38:40 -2067.241045 0.0441 MDMin: 68 11:38:41 -2067.241097 0.0337 MDMin: 69 11:38:42 -2067.241414 0.0397 MDMin: 70 11:38:43 -2067.241488 0.0354 MDMin: 71 11:38:45 -2067.241421 0.0377 MDMin: 72 11:38:47 -2067.241163 0.0308 MDMin: 73 11:38:49 -2067.241203 0.0378 MDMin: 74 11:38:50 -2067.241438 0.0310 MDMin: 75 11:38:51 -2067.241493 0.0333 MDMin: 76 11:38:52 -2067.241447 0.0295 MDMin: 77 11:38:52 -2067.241274 0.0335 MDMin: 78 11:38:53 -2067.241302 0.0267 MDMin: 79 11:38:55 -2067.241460 0.0303 MDMin: 80 11:38:56 -2067.241497 0.0280 MDMin: 81 11:38:58 -2067.241469 0.0285 MDMin: 82 11:38:59 -2067.241370 0.0250 MDMin: 83 11:39:01 -2067.241387 0.0273 MDMin: 84 11:39:02 -2067.241479 0.0250 MDMin: 85 11:39:03 -2067.241501 0.0251 MDMin: 86 11:39:04 -2067.241487 0.0240 MDMin: 87 11:39:06 -2067.241438 0.0254 MDMin: 88 11:39:08 -2067.241447 0.0231 MDMin: 89 11:39:09 -2067.241494 0.0219 MDMin: 90 11:39:10 -2067.241505 0.0221 MDMin: 91 11:39:11 -2067.241498 0.0205 MDMin: 92 11:39:13 -2067.241477 0.0218 MDMin: 93 11:39:14 -2067.241481 0.0225 MDMin: 94 11:39:16 -2067.241502 0.0204 MDMin: 95 11:39:17 -2067.241507 0.0189 MDMin: 96 11:39:19 -2067.241505 0.0195 MDMin: 97 11:39:20 -2067.241496 0.0203 MDMin: 98 11:39:22 -2067.241498 0.0199 MDMin: 99 11:39:23 -2067.241507 0.0176 MDMin: 100 11:39:25 -2067.241509 0.0173 MDMin: 101 11:39:26 -2067.241508 0.0169 MDMin: 102 11:39:27 -2067.241505 0.0185 MDMin: 103 11:39:29 -2067.241506 0.0174 MDMin: 104 11:39:30 -2067.241510 0.0163 MDMin: 105 11:39:32 -2067.241511 0.0157 MDMin: 106 11:39:33 -2067.241511 0.0155 MDMin: 107 11:39:35 -2067.241510 0.0154 MDMin: 108 11:39:36 -2067.241511 0.0165 MDMin: 109 11:39:37 -2067.241512 0.0147 MDMin: 110 11:39:38 -2067.241513 0.0142 MDMin: 111 11:39:40 -2067.241513 0.0142 MDMin: 112 11:39:41 -2067.241513 0.0151 MDMin: 113 11:39:44 -2067.241513 0.0138 MDMin: 114 11:39:45 -2067.241514 0.0132 MDMin: 115 11:39:47 -2067.241514 0.0133 MDMin: 116 11:39:48 -2067.241515 0.0128 MDMin: 117 11:39:50 -2067.241515 0.0129 MDMin: 118 11:39:51 -2067.241515 0.0134 MDMin: 119 11:39:52 -2067.241516 0.0125 MDMin: 120 11:39:53 -2067.241516 0.0122 MDMin: 121 11:39:54 -2067.241516 0.0121 MDMin: 122 11:39:54 -2067.241517 0.0122 MDMin: 123 11:39:56 -2067.241517 0.0118 MDMin: 124 11:39:57 -2067.241517 0.0116 MDMin: 125 11:39:59 -2067.241518 0.0115 MDMin: 126 11:40:00 -2067.241518 0.0114 MDMin: 127 11:40:03 -2067.241518 0.0112 MDMin: 128 11:40:04 -2067.241519 0.0111 MDMin: 129 11:40:06 -2067.241519 0.0110 MDMin: 130 11:40:07 -2067.241519 0.0109 MDMin: 131 11:40:09 -2067.241520 0.0108 MDMin: 132 11:40:09 -2067.241520 0.0107 MDMin: 133 11:40:11 -2067.241520 0.0105 MDMin: 134 11:40:12 -2067.241521 0.0105 MDMin: 135 11:40:14 -2067.241521 0.0104 MDMin: 136 11:40:16 -2067.241521 0.0103 MDMin: 137 11:40:17 -2067.241522 0.0101 MDMin: 138 11:40:19 -2067.241522 0.0101 MDMin: 139 11:40:20 -2067.241522 0.0100 MDMin: 140 11:40:22 -2067.241523 0.0100 MDMin: 141 11:40:23 -2067.241523 0.0098 MDMin: 142 11:40:24 -2067.241523 0.0098 MDMin: 143 11:40:25 -2067.241524 0.0096 MDMin: 144 11:40:26 -2067.241524 0.0096 MDMin: 145 11:40:27 -2067.241524 0.0095 MDMin: 146 11:40:29 -2067.241525 0.0095 MDMin: 147 11:40:30 -2067.241525 0.0093 MDMin: 148 11:40:31 -2067.241525 0.0093 MDMin: 149 11:40:32 -2067.241526 0.0092 MDMin: 150 11:40:33 -2067.241526 0.0092 MDMin: 151 11:40:34 -2067.241526 0.0091 MDMin: 152 11:40:35 -2067.241527 0.0090 MDMin: 153 11:40:36 -2067.241527 0.0089 MDMin: 154 11:40:36 -2067.241527 0.0089 MDMin: 155 11:40:37 -2067.241527 0.0088 MDMin: 156 11:40:39 -2067.241528 0.0088 MDMin: 157 11:40:40 -2067.241528 0.0087 MDMin: 158 11:40:41 -2067.241529 0.0086 MDMin: 159 11:40:42 -2067.241529 0.0086 MDMin: 160 11:40:43 -2067.241529 0.0086 MDMin: 161 11:40:44 -2067.241530 0.0085 MDMin: 162 11:40:45 -2067.241530 0.0084 MDMin: 163 11:40:46 -2067.241530 0.0084 MDMin: 164 11:40:48 -2067.241530 0.0083 MDMin: 165 11:40:49 -2067.241531 0.0083 MDMin: 166 11:40:49 -2067.241531 0.0082 MDMin: 167 11:40:50 -2067.241532 0.0081 MDMin: 168 11:40:51 -2067.241532 0.0081 MDMin: 169 11:40:52 -2067.241532 0.0081 MDMin: 170 11:40:52 -2067.241532 0.0080 MDMin: 171 11:40:53 -2067.241533 0.0080 MDMin: 172 11:40:54 -2067.241533 0.0079 MDMin: 173 11:40:55 -2067.241533 0.0079 MDMin: 174 11:40:55 -2067.241534 0.0079 MDMin: 175 11:40:56 -2067.241534 0.0078 MDMin: 176 11:40:57 -2067.241534 0.0078 MDMin: 177 11:40:58 -2067.241535 0.0077 MDMin: 178 11:40:58 -2067.241535 0.0077 MDMin: 179 11:40:59 -2067.241535 0.0077 MDMin: 180 11:41:00 -2067.241536 0.0076 MDMin: 181 11:41:01 -2067.241536 0.0076 MDMin: 182 11:41:02 -2067.241536 0.0075 MDMin: 183 11:41:03 -2067.241537 0.0075 MDMin: 184 11:41:03 -2067.241537 0.0075 MDMin: 185 11:41:04 -2067.241537 0.0074 MDMin: 186 11:41:05 -2067.241538 0.0074 MDMin: 187 11:41:06 -2067.241538 0.0074 MDMin: 188 11:41:08 -2067.241538 0.0073 MDMin: 189 11:41:09 -2067.241538 0.0073 MDMin: 190 11:41:09 -2067.241539 0.0073 MDMin: 191 11:41:10 -2067.241539 0.0072 MDMin: 192 11:41:11 -2067.241539 0.0072 MDMin: 193 11:41:12 -2067.241540 0.0072 MDMin: 194 11:41:14 -2067.241540 0.0071 MDMin: 195 11:41:15 -2067.241540 0.0071 MDMin: 196 11:41:16 -2067.241541 0.0071 MDMin: 197 11:41:17 -2067.241541 0.0070 MDMin: 198 11:41:18 -2067.241541 0.0070 MDMin: 199 11:41:19 -2067.241542 0.0070 MDMin: 200 11:41:20 -2067.241542 0.0070 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2067.240328 Iterations: 15 Function evaluations: 30 Formation Energy: 4.816377876762999 Migration Energy: 0.130294818170114 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:41:24 -3580.701079 3.1910 MDMin: 1 11:41:25 -3581.470752 0.9404 MDMin: 2 11:41:26 -3581.653474 1.3356 MDMin: 3 11:41:27 -3581.737519 0.9891 MDMin: 4 11:41:28 -3581.900098 0.4881 MDMin: 5 11:41:30 -3581.947008 0.2271 MDMin: 6 11:41:31 -3581.965134 0.2609 MDMin: 7 11:41:32 -3581.963385 0.3225 MDMin: 8 11:41:33 -3581.977960 0.2671 MDMin: 9 11:41:34 -3582.003255 0.1567 MDMin: 10 11:41:35 -3582.013807 0.1176 MDMin: 11 11:41:35 -3582.017126 0.1106 MDMin: 12 11:41:36 -3582.014589 0.1461 MDMin: 13 11:41:37 -3582.018122 0.1378 MDMin: 14 11:41:38 -3582.027310 0.0925 MDMin: 15 11:41:38 -3582.031169 0.0833 MDMin: 16 11:41:39 -3582.031858 0.0843 MDMin: 17 11:41:40 -3582.030066 0.0865 MDMin: 18 11:41:41 -3582.030860 0.0853 MDMin: 19 11:41:42 -3582.035100 0.0750 MDMin: 20 11:41:43 -3582.036794 0.0724 MDMin: 21 11:41:44 -3582.036757 0.0736 MDMin: 22 11:41:45 -3582.035290 0.0704 MDMin: 23 11:41:45 -3582.035470 0.0781 MDMin: 24 11:41:46 -3582.037888 0.0653 MDMin: 25 11:41:47 -3582.038796 0.0695 MDMin: 26 11:41:48 -3582.038589 0.0619 MDMin: 27 11:41:49 -3582.037426 0.0740 MDMin: 28 11:41:50 -3582.037393 0.0606 MDMin: 29 11:41:51 -3582.038965 0.0694 MDMin: 30 11:41:52 -3582.039565 0.0619 MDMin: 31 11:41:53 -3582.039354 0.0674 MDMin: 32 11:41:54 -3582.038452 0.0576 MDMin: 33 11:41:54 -3582.038324 0.0691 MDMin: 34 11:41:56 -3582.039426 0.0590 MDMin: 35 11:41:57 -3582.039889 0.0645 MDMin: 36 11:41:58 -3582.039717 0.0588 MDMin: 37 11:42:00 -3582.039013 0.0660 MDMin: 38 11:42:01 -3582.038840 0.0554 MDMin: 39 11:42:02 -3582.039653 0.0636 MDMin: 40 11:42:03 -3582.040044 0.0579 MDMin: 41 11:42:04 -3582.039913 0.0618 MDMin: 42 11:42:05 -3582.039355 0.0542 MDMin: 43 11:42:06 -3582.039161 0.0625 MDMin: 44 11:42:06 -3582.039781 0.0543 MDMin: 45 11:42:07 -3582.040128 0.0587 MDMin: 46 11:42:08 -3582.040033 0.0540 MDMin: 47 11:42:09 -3582.039585 0.0591 MDMin: 48 11:42:10 -3582.039382 0.0506 MDMin: 49 11:42:11 -3582.039865 0.0572 MDMin: 50 11:42:12 -3582.040178 0.0521 MDMin: 51 11:42:13 -3582.040114 0.0551 MDMin: 52 11:42:14 -3582.039750 0.0489 MDMin: 53 11:42:15 -3582.039546 0.0553 MDMin: 54 11:42:15 -3582.039925 0.0482 MDMin: 55 11:42:16 -3582.040212 0.0520 MDMin: 56 11:42:17 -3582.040173 0.0479 MDMin: 57 11:42:17 -3582.039876 0.0518 MDMin: 58 11:42:18 -3582.039674 0.0446 MDMin: 59 11:42:19 -3582.039972 0.0502 MDMin: 60 11:42:20 -3582.040236 0.0455 MDMin: 61 11:42:20 -3582.040218 0.0480 MDMin: 62 11:42:21 -3582.039978 0.0428 MDMin: 63 11:42:23 -3582.039780 0.0479 MDMin: 64 11:42:23 -3582.040010 0.0415 MDMin: 65 11:42:24 -3582.040254 0.0450 MDMin: 66 11:42:25 -3582.040254 0.0414 MDMin: 67 11:42:26 -3582.040060 0.0443 MDMin: 68 11:42:27 -3582.039869 0.0382 MDMin: 69 11:42:28 -3582.040041 0.0430 MDMin: 70 11:42:28 -3582.040269 0.0387 MDMin: 71 11:42:30 -3582.040284 0.0407 MDMin: 72 11:42:31 -3582.040130 0.0365 MDMin: 73 11:42:31 -3582.039948 0.0404 MDMin: 74 11:42:32 -3582.040070 0.0349 MDMin: 75 11:42:33 -3582.040280 0.0379 MDMin: 76 11:42:34 -3582.040309 0.0349 MDMin: 77 11:42:34 -3582.040191 0.0368 MDMin: 78 11:42:35 -3582.040017 0.0320 MDMin: 79 11:42:36 -3582.040095 0.0357 MDMin: 80 11:42:36 -3582.040290 0.0321 MDMin: 81 11:42:38 -3582.040332 0.0335 MDMin: 82 11:42:38 -3582.040246 0.0305 MDMin: 83 11:42:39 -3582.040085 0.0329 MDMin: 84 11:42:40 -3582.040122 0.0288 MDMin: 85 11:42:40 -3582.040300 0.0309 MDMin: 86 11:42:41 -3582.040351 0.0289 MDMin: 87 11:42:41 -3582.040295 0.0295 MDMin: 88 11:42:42 -3582.040152 0.0272 MDMin: 89 11:42:43 -3582.040153 0.0290 MDMin: 90 11:42:43 -3582.040308 0.0270 MDMin: 91 11:42:44 -3582.040362 0.0277 MDMin: 92 11:42:45 -3582.040332 0.0264 MDMin: 93 11:42:45 -3582.040234 0.0273 MDMin: 94 11:42:46 -3582.040216 0.0252 MDMin: 95 11:42:46 -3582.040320 0.0264 MDMin: 96 11:42:47 -3582.040367 0.0252 MDMin: 97 11:42:48 -3582.040357 0.0256 MDMin: 98 11:42:49 -3582.040309 0.0241 MDMin: 99 11:42:50 -3582.040288 0.0252 MDMin: 100 11:42:50 -3582.040337 0.0237 MDMin: 101 11:42:51 -3582.040373 0.0243 MDMin: 102 11:42:52 -3582.040374 0.0233 MDMin: 103 11:42:52 -3582.040354 0.0238 MDMin: 104 11:42:53 -3582.040336 0.0224 MDMin: 105 11:42:53 -3582.040354 0.0232 MDMin: 106 11:42:54 -3582.040379 0.0222 MDMin: 107 11:42:54 -3582.040384 0.0224 MDMin: 108 11:42:54 -3582.040376 0.0215 MDMin: 109 11:42:55 -3582.040364 0.0220 MDMin: 110 11:42:55 -3582.040368 0.0209 MDMin: 111 11:42:56 -3582.040384 0.0214 MDMin: 112 11:42:57 -3582.040389 0.0207 MDMin: 113 11:42:57 -3582.040387 0.0208 MDMin: 114 11:42:58 -3582.040380 0.0199 MDMin: 115 11:42:58 -3582.040379 0.0204 MDMin: 116 11:42:59 -3582.040387 0.0195 MDMin: 117 11:42:59 -3582.040391 0.0198 MDMin: 118 11:43:00 -3582.040391 0.0192 MDMin: 119 11:43:00 -3582.040389 0.0194 MDMin: 120 11:43:01 -3582.040388 0.0185 MDMin: 121 11:43:01 -3582.040390 0.0189 MDMin: 122 11:43:01 -3582.040393 0.0183 MDMin: 123 11:43:02 -3582.040394 0.0184 MDMin: 124 11:43:02 -3582.040393 0.0178 MDMin: 125 11:43:03 -3582.040392 0.0180 MDMin: 126 11:43:03 -3582.040393 0.0173 MDMin: 127 11:43:04 -3582.040395 0.0176 MDMin: 128 11:43:04 -3582.040395 0.0172 MDMin: 129 11:43:05 -3582.040395 0.0172 MDMin: 130 11:43:05 -3582.040395 0.0166 MDMin: 131 11:43:05 -3582.040395 0.0168 MDMin: 132 11:43:06 -3582.040396 0.0163 MDMin: 133 11:43:06 -3582.040397 0.0164 MDMin: 134 11:43:07 -3582.040397 0.0160 MDMin: 135 11:43:07 -3582.040397 0.0161 MDMin: 136 11:43:07 -3582.040397 0.0155 MDMin: 137 11:43:08 -3582.040397 0.0157 MDMin: 138 11:43:08 -3582.040398 0.0153 MDMin: 139 11:43:09 -3582.040398 0.0154 MDMin: 140 11:43:09 -3582.040398 0.0149 MDMin: 141 11:43:10 -3582.040398 0.0151 MDMin: 142 11:43:10 -3582.040399 0.0146 MDMin: 143 11:43:11 -3582.040399 0.0147 MDMin: 144 11:43:11 -3582.040399 0.0144 MDMin: 145 11:43:12 -3582.040399 0.0144 MDMin: 146 11:43:12 -3582.040400 0.0140 MDMin: 147 11:43:13 -3582.040400 0.0141 MDMin: 148 11:43:13 -3582.040400 0.0137 MDMin: 149 11:43:14 -3582.040400 0.0138 MDMin: 150 11:43:14 -3582.040401 0.0135 MDMin: 151 11:43:15 -3582.040401 0.0136 MDMin: 152 11:43:15 -3582.040401 0.0131 MDMin: 153 11:43:16 -3582.040401 0.0133 MDMin: 154 11:43:16 -3582.040401 0.0130 MDMin: 155 11:43:17 -3582.040402 0.0130 MDMin: 156 11:43:17 -3582.040402 0.0127 MDMin: 157 11:43:18 -3582.040402 0.0128 MDMin: 158 11:43:18 -3582.040402 0.0124 MDMin: 159 11:43:19 -3582.040402 0.0125 MDMin: 160 11:43:19 -3582.040403 0.0123 MDMin: 161 11:43:20 -3582.040403 0.0123 MDMin: 162 11:43:20 -3582.040403 0.0120 MDMin: 163 11:43:21 -3582.040403 0.0121 MDMin: 164 11:43:21 -3582.040404 0.0118 MDMin: 165 11:43:22 -3582.040404 0.0118 MDMin: 166 11:43:22 -3582.040404 0.0116 MDMin: 167 11:43:23 -3582.040404 0.0116 MDMin: 168 11:43:23 -3582.040404 0.0115 MDMin: 169 11:43:24 -3582.040405 0.0114 MDMin: 170 11:43:24 -3582.040405 0.0113 MDMin: 171 11:43:25 -3582.040405 0.0112 MDMin: 172 11:43:26 -3582.040405 0.0112 MDMin: 173 11:43:26 -3582.040405 0.0110 MDMin: 174 11:43:27 -3582.040406 0.0110 MDMin: 175 11:43:27 -3582.040406 0.0109 MDMin: 176 11:43:27 -3582.040406 0.0109 MDMin: 177 11:43:28 -3582.040406 0.0108 MDMin: 178 11:43:28 -3582.040406 0.0107 MDMin: 179 11:43:29 -3582.040407 0.0106 MDMin: 180 11:43:29 -3582.040407 0.0106 MDMin: 181 11:43:30 -3582.040407 0.0105 MDMin: 182 11:43:30 -3582.040407 0.0105 MDMin: 183 11:43:30 -3582.040407 0.0103 MDMin: 184 11:43:31 -3582.040408 0.0103 MDMin: 185 11:43:31 -3582.040408 0.0102 MDMin: 186 11:43:32 -3582.040408 0.0102 MDMin: 187 11:43:33 -3582.040408 0.0101 MDMin: 188 11:43:33 -3582.040408 0.0101 MDMin: 189 11:43:34 -3582.040409 0.0099 MDMin: 190 11:43:34 -3582.040409 0.0099 MDMin: 191 11:43:35 -3582.040409 0.0099 MDMin: 192 11:43:35 -3582.040409 0.0098 MDMin: 193 11:43:36 -3582.040409 0.0097 MDMin: 194 11:43:37 -3582.040410 0.0097 MDMin: 195 11:43:37 -3582.040410 0.0096 MDMin: 196 11:43:38 -3582.040410 0.0096 MDMin: 197 11:43:38 -3582.040410 0.0095 MDMin: 198 11:43:39 -3582.040410 0.0095 MDMin: 199 11:43:39 -3582.040411 0.0093 MDMin: 200 11:43:40 -3582.040411 0.0093 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3582.039379 Iterations: 15 Function evaluations: 30 Formation Energy: 4.637554556714349 Migration Energy: 0.12064607277898176 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:43:46 -5694.593106 3.1933 MDMin: 1 11:43:46 -5695.363483 0.9421 MDMin: 2 11:43:47 -5695.543407 1.3511 MDMin: 3 11:43:48 -5695.628897 0.9952 MDMin: 4 11:43:49 -5695.792046 0.4947 MDMin: 5 11:43:49 -5695.839359 0.2301 MDMin: 6 11:43:50 -5695.858190 0.2673 MDMin: 7 11:43:51 -5695.857680 0.3367 MDMin: 8 11:43:52 -5695.873586 0.2845 MDMin: 9 11:43:52 -5695.897973 0.1600 MDMin: 10 11:43:53 -5695.907676 0.1151 MDMin: 11 11:43:54 -5695.911092 0.1323 MDMin: 12 11:43:54 -5695.906400 0.1932 MDMin: 13 11:43:55 -5695.912748 0.1717 MDMin: 14 11:43:56 -5695.922612 0.0914 MDMin: 15 11:43:56 -5695.926361 0.0807 MDMin: 16 11:43:57 -5695.927095 0.0820 MDMin: 17 11:43:57 -5695.924482 0.1229 MDMin: 18 11:43:58 -5695.926421 0.1089 MDMin: 19 11:43:59 -5695.931163 0.0727 MDMin: 20 11:43:59 -5695.932898 0.0693 MDMin: 21 11:44:00 -5695.932932 0.0710 MDMin: 22 11:44:01 -5695.931097 0.0849 MDMin: 23 11:44:01 -5695.931908 0.0812 MDMin: 24 11:44:02 -5695.934632 0.0623 MDMin: 25 11:44:03 -5695.935580 0.0639 MDMin: 26 11:44:03 -5695.935439 0.0588 MDMin: 27 11:44:04 -5695.934119 0.0712 MDMin: 28 11:44:04 -5695.934478 0.0620 MDMin: 29 11:44:05 -5695.936234 0.0637 MDMin: 30 11:44:05 -5695.936821 0.0557 MDMin: 31 11:44:06 -5695.936648 0.0624 MDMin: 32 11:44:07 -5695.935630 0.0531 MDMin: 33 11:44:07 -5695.935806 0.0647 MDMin: 34 11:44:08 -5695.937060 0.0526 MDMin: 35 11:44:09 -5695.937466 0.0586 MDMin: 36 11:44:09 -5695.937296 0.0520 MDMin: 37 11:44:10 -5695.936486 0.0618 MDMin: 38 11:44:11 -5695.936574 0.0485 MDMin: 39 11:44:11 -5695.937529 0.0578 MDMin: 40 11:44:12 -5695.937832 0.0522 MDMin: 41 11:44:12 -5695.937678 0.0566 MDMin: 42 11:44:13 -5695.937006 0.0469 MDMin: 43 11:44:13 -5695.937051 0.0578 MDMin: 44 11:44:14 -5695.937820 0.0487 MDMin: 45 11:44:14 -5695.938060 0.0530 MDMin: 46 11:44:15 -5695.937919 0.0478 MDMin: 47 11:44:15 -5695.937352 0.0550 MDMin: 48 11:44:16 -5695.937375 0.0442 MDMin: 49 11:44:16 -5695.938010 0.0517 MDMin: 50 11:44:17 -5695.938205 0.0471 MDMin: 51 11:44:17 -5695.938081 0.0503 MDMin: 52 11:44:18 -5695.937591 0.0423 MDMin: 53 11:44:18 -5695.937603 0.0510 MDMin: 54 11:44:19 -5695.938142 0.0435 MDMin: 55 11:44:20 -5695.938305 0.0468 MDMin: 56 11:44:20 -5695.938192 0.0423 MDMin: 57 11:44:21 -5695.937770 0.0481 MDMin: 58 11:44:21 -5695.937775 0.0390 MDMin: 59 11:44:22 -5695.938234 0.0451 MDMin: 60 11:44:22 -5695.938372 0.0411 MDMin: 61 11:44:23 -5695.938272 0.0437 MDMin: 62 11:44:23 -5695.937907 0.0368 MDMin: 63 11:44:24 -5695.937908 0.0440 MDMin: 64 11:44:24 -5695.938302 0.0375 MDMin: 65 11:44:25 -5695.938420 0.0403 MDMin: 66 11:44:25 -5695.938331 0.0363 MDMin: 67 11:44:26 -5695.938015 0.0410 MDMin: 68 11:44:26 -5695.938014 0.0333 MDMin: 69 11:44:27 -5695.938353 0.0383 MDMin: 70 11:44:27 -5695.938454 0.0349 MDMin: 71 11:44:28 -5695.938377 0.0368 MDMin: 72 11:44:28 -5695.938104 0.0312 MDMin: 73 11:44:29 -5695.938103 0.0368 MDMin: 74 11:44:30 -5695.938393 0.0314 MDMin: 75 11:44:30 -5695.938478 0.0336 MDMin: 76 11:44:31 -5695.938413 0.0306 MDMin: 77 11:44:32 -5695.938184 0.0338 MDMin: 78 11:44:32 -5695.938181 0.0291 MDMin: 79 11:44:33 -5695.938425 0.0314 MDMin: 80 11:44:33 -5695.938497 0.0297 MDMin: 81 11:44:34 -5695.938442 0.0305 MDMin: 82 11:44:34 -5695.938254 0.0278 MDMin: 83 11:44:35 -5695.938252 0.0304 MDMin: 84 11:44:35 -5695.938452 0.0279 MDMin: 85 11:44:36 -5695.938511 0.0288 MDMin: 86 11:44:37 -5695.938468 0.0273 MDMin: 87 11:44:37 -5695.938322 0.0288 MDMin: 88 11:44:38 -5695.938321 0.0260 MDMin: 89 11:44:38 -5695.938476 0.0277 MDMin: 90 11:44:39 -5695.938522 0.0264 MDMin: 91 11:44:39 -5695.938491 0.0270 MDMin: 92 11:44:40 -5695.938387 0.0249 MDMin: 93 11:44:40 -5695.938386 0.0268 MDMin: 94 11:44:41 -5695.938499 0.0249 MDMin: 95 11:44:41 -5695.938532 0.0256 MDMin: 96 11:44:42 -5695.938511 0.0243 MDMin: 97 11:44:43 -5695.938444 0.0254 MDMin: 98 11:44:43 -5695.938443 0.0233 MDMin: 99 11:44:44 -5695.938517 0.0245 MDMin: 100 11:44:44 -5695.938540 0.0235 MDMin: 101 11:44:45 -5695.938528 0.0239 MDMin: 102 11:44:45 -5695.938490 0.0224 MDMin: 103 11:44:46 -5695.938489 0.0236 MDMin: 104 11:44:46 -5695.938531 0.0222 MDMin: 105 11:44:47 -5695.938546 0.0227 MDMin: 106 11:44:47 -5695.938540 0.0218 MDMin: 107 11:44:48 -5695.938521 0.0225 MDMin: 108 11:44:48 -5695.938520 0.0210 MDMin: 109 11:44:49 -5695.938542 0.0218 MDMin: 110 11:44:49 -5695.938550 0.0211 MDMin: 111 11:44:50 -5695.938548 0.0213 MDMin: 112 11:44:50 -5695.938539 0.0203 MDMin: 113 11:44:51 -5695.938538 0.0210 MDMin: 114 11:44:51 -5695.938549 0.0200 MDMin: 115 11:44:52 -5695.938554 0.0203 MDMin: 116 11:44:52 -5695.938553 0.0197 MDMin: 117 11:44:53 -5695.938550 0.0200 MDMin: 118 11:44:53 -5695.938549 0.0190 MDMin: 119 11:44:54 -5695.938554 0.0195 MDMin: 120 11:44:54 -5695.938556 0.0189 MDMin: 121 11:44:55 -5695.938556 0.0191 MDMin: 122 11:44:55 -5695.938555 0.0183 MDMin: 123 11:44:56 -5695.938555 0.0188 MDMin: 124 11:44:57 -5695.938557 0.0180 MDMin: 125 11:44:57 -5695.938558 0.0183 MDMin: 126 11:44:57 -5695.938559 0.0178 MDMin: 127 11:44:58 -5695.938558 0.0180 MDMin: 128 11:44:59 -5695.938558 0.0172 MDMin: 129 11:44:59 -5695.938559 0.0176 MDMin: 130 11:45:00 -5695.938560 0.0171 MDMin: 131 11:45:00 -5695.938561 0.0172 MDMin: 132 11:45:01 -5695.938561 0.0166 MDMin: 133 11:45:02 -5695.938560 0.0169 MDMin: 134 11:45:02 -5695.938561 0.0163 MDMin: 135 11:45:03 -5695.938562 0.0165 MDMin: 136 11:45:03 -5695.938562 0.0161 MDMin: 137 11:45:04 -5695.938562 0.0162 MDMin: 138 11:45:04 -5695.938562 0.0156 MDMin: 139 11:45:05 -5695.938563 0.0159 MDMin: 140 11:45:05 -5695.938563 0.0155 MDMin: 141 11:45:06 -5695.938563 0.0156 MDMin: 142 11:45:07 -5695.938564 0.0151 MDMin: 143 11:45:07 -5695.938564 0.0153 MDMin: 144 11:45:08 -5695.938564 0.0147 MDMin: 145 11:45:08 -5695.938564 0.0150 MDMin: 146 11:45:09 -5695.938565 0.0146 MDMin: 147 11:45:09 -5695.938565 0.0147 MDMin: 148 11:45:10 -5695.938565 0.0142 MDMin: 149 11:45:11 -5695.938565 0.0145 MDMin: 150 11:45:11 -5695.938566 0.0140 MDMin: 151 11:45:12 -5695.938566 0.0141 MDMin: 152 11:45:13 -5695.938566 0.0137 MDMin: 153 11:45:13 -5695.938566 0.0139 MDMin: 154 11:45:14 -5695.938567 0.0134 MDMin: 155 11:45:14 -5695.938567 0.0136 MDMin: 156 11:45:15 -5695.938567 0.0133 MDMin: 157 11:45:15 -5695.938567 0.0134 MDMin: 158 11:45:16 -5695.938567 0.0129 MDMin: 159 11:45:16 -5695.938568 0.0132 MDMin: 160 11:45:17 -5695.938568 0.0127 MDMin: 161 11:45:18 -5695.938568 0.0128 MDMin: 162 11:45:18 -5695.938568 0.0125 MDMin: 163 11:45:19 -5695.938569 0.0127 MDMin: 164 11:45:19 -5695.938569 0.0121 MDMin: 165 11:45:20 -5695.938569 0.0124 MDMin: 166 11:45:21 -5695.938569 0.0121 MDMin: 167 11:45:21 -5695.938569 0.0122 MDMin: 168 11:45:22 -5695.938570 0.0118 MDMin: 169 11:45:22 -5695.938570 0.0120 MDMin: 170 11:45:23 -5695.938570 0.0116 MDMin: 171 11:45:23 -5695.938570 0.0117 MDMin: 172 11:45:24 -5695.938571 0.0115 MDMin: 173 11:45:25 -5695.938571 0.0115 MDMin: 174 11:45:25 -5695.938571 0.0113 MDMin: 175 11:45:26 -5695.938571 0.0113 MDMin: 176 11:45:26 -5695.938571 0.0111 MDMin: 177 11:45:27 -5695.938572 0.0111 MDMin: 178 11:45:27 -5695.938572 0.0110 MDMin: 179 11:45:28 -5695.938572 0.0110 MDMin: 180 11:45:28 -5695.938572 0.0108 MDMin: 181 11:45:29 -5695.938572 0.0107 MDMin: 182 11:45:29 -5695.938573 0.0107 MDMin: 183 11:45:30 -5695.938573 0.0105 MDMin: 184 11:45:30 -5695.938573 0.0105 MDMin: 185 11:45:31 -5695.938573 0.0103 MDMin: 186 11:45:31 -5695.938573 0.0103 MDMin: 187 11:45:32 -5695.938574 0.0102 MDMin: 188 11:45:32 -5695.938574 0.0102 MDMin: 189 11:45:33 -5695.938574 0.0100 MDMin: 190 11:45:33 -5695.938574 0.0100 MDMin: 191 11:45:34 -5695.938574 0.0099 MDMin: 192 11:45:34 -5695.938575 0.0099 MDMin: 193 11:45:35 -5695.938575 0.0097 MDMin: 194 11:45:36 -5695.938575 0.0097 MDMin: 195 11:45:36 -5695.938575 0.0096 MDMin: 196 11:45:37 -5695.938575 0.0096 MDMin: 197 11:45:37 -5695.938576 0.0095 MDMin: 198 11:45:38 -5695.938576 0.0094 MDMin: 199 11:45:38 -5695.938576 0.0093 MDMin: 200 11:45:39 -5695.938576 0.0093 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5695.937609 Iterations: 15 Function evaluations: 30 Formation Energy: 4.543090433956422 Migration Energy: 0.11406252179858711 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.130294818170114, 4.816377876762999] [6, 0.12064607277898176, 4.637554556714349] [7, 0.11406252179858711, 4.543090433956422] [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: [0.130294818170114, 0.12064607277898176] Fitting Results: (array([0.1073923 , 2.86281457]), 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: [0.12064607277898176, 0.11406252179858711] Fitting Results: (array([0.1028653 , 3.84064665]), 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: [0.130294818170114, 0.12064607277898176, 0.11406252179858711] Fitting Results: (array([0.10536286, 3.14664401]), array([7.94886848e-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: [4.816377876762999, 4.637554556714349] Fitting Results: (array([ 4.39191813, 53.05746859]), 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: [4.637554556714349, 4.543090433956422] Fitting Results: (array([ 4.38242704, 55.10754273]), 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: [4.816377876762999, 4.637554556714349, 4.543090433956422] Fitting Results: (array([ 4.3876633 , 53.65253129]), array([3.49394351e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.1028653012335065, 0.002497557115277535] Vacancy Formation Energy: [4.382427044068924, 0.005236254093076376] 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" 0.1028653012335065 "source-unit" "eV" "source-std-uncert-value" 0.002497557115277535 } "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" 2.405484482645988 "source-unit" "angstrom" } "host-b" { "source-value" 2.405484482645988 "source-unit" "angstrom" } "host-c" { "source-value" 2.405484482645988 "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" [ "Na" ] } } { "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" 4.382427044068924 "source-unit" "eV" "source-std-uncert-value" 0.005236254093076376 } "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" 2.405484482645988 "source-unit" "angstrom" } "host-b" { "source-value" 2.405484482645988 "source-unit" "angstrom" } "host-c" { "source-value" 2.405484482645988 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.644072297147922 "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" 2.405484482645988 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.405484482645988 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.405484482645988 "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" [ "Na" ] } } ]