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: K Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004 bcc [5.334010653197765] 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 15:58:14 -207.392423 0.1299 MDMin: 1 15:58:15 -207.394807 0.1274 MDMin: 2 15:58:15 -207.401633 0.1202 MDMin: 3 15:58:15 -207.411985 0.1092 MDMin: 4 15:58:15 -207.424588 0.0946 MDMin: 5 15:58:15 -207.437999 0.0780 MDMin: 6 15:58:16 -207.451013 0.0608 MDMin: 7 15:58:16 -207.462900 0.0450 MDMin: 8 15:58:16 -207.473378 0.0325 MDMin: 9 15:58:16 -207.482476 0.0251 MDMin: 10 15:58:16 -207.490289 0.0210 MDMin: 11 15:58:17 -207.496843 0.0178 MDMin: 12 15:58:17 -207.502259 0.0143 MDMin: 13 15:58:17 -207.506598 0.0113 MDMin: 14 15:58:17 -207.509923 0.0091 MDMin: 15 15:58:18 -207.512293 0.0079 MDMin: 16 15:58:18 -207.513727 0.0065 MDMin: 17 15:58:18 -207.514081 0.0070 MDMin: 18 15:58:18 -207.514100 0.0070 MDMin: 19 15:58:18 -207.514152 0.0069 MDMin: 20 15:58:18 -207.514229 0.0067 MDMin: 21 15:58:19 -207.514318 0.0064 MDMin: 22 15:58:19 -207.514407 0.0062 MDMin: 23 15:58:19 -207.514487 0.0059 MDMin: 24 15:58:19 -207.514555 0.0057 MDMin: 25 15:58:19 -207.514619 0.0056 MDMin: 26 15:58:20 -207.514680 0.0055 MDMin: 27 15:58:20 -207.514741 0.0055 MDMin: 28 15:58:20 -207.514802 0.0055 MDMin: 29 15:58:20 -207.514860 0.0055 MDMin: 30 15:58:21 -207.514918 0.0056 MDMin: 31 15:58:21 -207.514972 0.0056 MDMin: 32 15:58:21 -207.515024 0.0056 MDMin: 33 15:58:21 -207.515072 0.0062 MDMin: 34 15:58:22 -207.515116 0.0063 MDMin: 35 15:58:22 -207.515157 0.0061 MDMin: 36 15:58:22 -207.515194 0.0060 MDMin: 37 15:58:22 -207.515226 0.0059 MDMin: 38 15:58:22 -207.515256 0.0057 MDMin: 39 15:58:23 -207.515283 0.0056 MDMin: 40 15:58:23 -207.515306 0.0055 MDMin: 41 15:58:23 -207.515327 0.0054 MDMin: 42 15:58:24 -207.515345 0.0053 MDMin: 43 15:58:24 -207.515361 0.0052 MDMin: 44 15:58:24 -207.515376 0.0051 MDMin: 45 15:58:25 -207.515388 0.0050 MDMin: 46 15:58:25 -207.515399 0.0049 MDMin: 47 15:58:25 -207.515409 0.0057 MDMin: 48 15:58:25 -207.515417 0.0046 MDMin: 49 15:58:26 -207.515423 0.0052 MDMin: 50 15:58:26 -207.515427 0.0050 MDMin: 51 15:58:26 -207.515430 0.0047 MDMin: 52 15:58:27 -207.515433 0.0046 MDMin: 53 15:58:27 -207.515436 0.0046 MDMin: 54 15:58:28 -207.515439 0.0047 MDMin: 55 15:58:28 -207.515441 0.0046 MDMin: 56 15:58:29 -207.515444 0.0045 MDMin: 57 15:58:29 -207.515446 0.0044 MDMin: 58 15:58:30 -207.515449 0.0043 MDMin: 59 15:58:31 -207.515451 0.0045 MDMin: 60 15:58:32 -207.515454 0.0042 MDMin: 61 15:58:33 -207.515456 0.0042 MDMin: 62 15:58:34 -207.515458 0.0038 MDMin: 63 15:58:34 -207.515460 0.0039 MDMin: 64 15:58:35 -207.515462 0.0035 MDMin: 65 15:58:36 -207.515465 0.0036 MDMin: 66 15:58:36 -207.515467 0.0030 MDMin: 67 15:58:37 -207.515469 0.0035 MDMin: 68 15:58:38 -207.515471 0.0031 MDMin: 69 15:58:39 -207.515472 0.0032 MDMin: 70 15:58:40 -207.515473 0.0030 MDMin: 71 15:58:41 -207.515474 0.0030 MDMin: 72 15:58:42 -207.515475 0.0030 MDMin: 73 15:58:43 -207.515476 0.0030 MDMin: 74 15:58:45 -207.515477 0.0029 MDMin: 75 15:58:46 -207.515478 0.0029 MDMin: 76 15:58:47 -207.515479 0.0028 MDMin: 77 15:58:49 -207.515480 0.0028 MDMin: 78 15:58:50 -207.515481 0.0027 MDMin: 79 15:58:52 -207.515482 0.0026 MDMin: 80 15:58:53 -207.515482 0.0026 MDMin: 81 15:58:55 -207.515483 0.0025 MDMin: 82 15:58:56 -207.515484 0.0024 MDMin: 83 15:58:58 -207.515485 0.0024 MDMin: 84 15:58:59 -207.515485 0.0023 MDMin: 85 15:59:01 -207.515486 0.0023 MDMin: 86 15:59:02 -207.515487 0.0022 MDMin: 87 15:59:03 -207.515487 0.0022 MDMin: 88 15:59:03 -207.515487 0.0022 MDMin: 89 15:59:05 -207.515488 0.0021 MDMin: 90 15:59:06 -207.515488 0.0021 MDMin: 91 15:59:07 -207.515489 0.0021 MDMin: 92 15:59:08 -207.515489 0.0021 MDMin: 93 15:59:10 -207.515489 0.0021 MDMin: 94 15:59:10 -207.515490 0.0020 MDMin: 95 15:59:11 -207.515490 0.0020 MDMin: 96 15:59:12 -207.515490 0.0020 MDMin: 97 15:59:13 -207.515491 0.0020 MDMin: 98 15:59:13 -207.515491 0.0019 MDMin: 99 15:59:14 -207.515492 0.0019 MDMin: 100 15:59:15 -207.515492 0.0019 MDMin: 101 15:59:17 -207.515492 0.0018 MDMin: 102 15:59:17 -207.515493 0.0018 MDMin: 103 15:59:18 -207.515494 0.0017 MDMin: 104 15:59:19 -207.515494 0.0018 MDMin: 105 15:59:20 -207.515495 0.0018 MDMin: 106 15:59:21 -207.515495 0.0018 MDMin: 107 15:59:22 -207.515496 0.0018 MDMin: 108 15:59:23 -207.515496 0.0018 MDMin: 109 15:59:24 -207.515496 0.0019 MDMin: 110 15:59:25 -207.515496 0.0019 MDMin: 111 15:59:26 -207.515497 0.0019 MDMin: 112 15:59:27 -207.515497 0.0019 MDMin: 113 15:59:28 -207.515497 0.0019 MDMin: 114 15:59:30 -207.515498 0.0019 MDMin: 115 15:59:32 -207.515498 0.0019 MDMin: 116 15:59:32 -207.515498 0.0020 MDMin: 117 15:59:34 -207.515498 0.0020 MDMin: 118 15:59:36 -207.515498 0.0020 MDMin: 119 15:59:37 -207.515498 0.0020 MDMin: 120 15:59:38 -207.515499 0.0020 MDMin: 121 15:59:39 -207.515499 0.0020 MDMin: 122 15:59:41 -207.515499 0.0020 MDMin: 123 15:59:43 -207.515499 0.0020 MDMin: 124 15:59:44 -207.515499 0.0020 MDMin: 125 15:59:46 -207.515499 0.0020 MDMin: 126 15:59:47 -207.515499 0.0020 MDMin: 127 15:59:49 -207.515499 0.0020 MDMin: 128 15:59:50 -207.515499 0.0020 MDMin: 129 15:59:51 -207.515499 0.0020 MDMin: 130 15:59:53 -207.515499 0.0020 MDMin: 131 15:59:54 -207.515500 0.0020 MDMin: 132 15:59:56 -207.515500 0.0020 MDMin: 133 15:59:56 -207.515500 0.0017 MDMin: 134 15:59:58 -207.515500 0.0019 MDMin: 135 15:59:59 -207.515500 0.0018 MDMin: 136 16:00:01 -207.515500 0.0018 MDMin: 137 16:00:03 -207.515500 0.0017 MDMin: 138 16:00:04 -207.515500 0.0017 MDMin: 139 16:00:05 -207.515500 0.0016 MDMin: 140 16:00:06 -207.515500 0.0016 MDMin: 141 16:00:07 -207.515500 0.0015 MDMin: 142 16:00:08 -207.515499 0.0013 MDMin: 143 16:00:09 -207.515499 0.0015 MDMin: 144 16:00:11 -207.515499 0.0015 MDMin: 145 16:00:12 -207.515499 0.0015 MDMin: 146 16:00:14 -207.515499 0.0014 MDMin: 147 16:00:15 -207.515499 0.0014 MDMin: 148 16:00:17 -207.515499 0.0013 MDMin: 149 16:00:19 -207.515499 0.0013 MDMin: 150 16:00:20 -207.515499 0.0012 MDMin: 151 16:00:21 -207.515499 0.0012 MDMin: 152 16:00:23 -207.515499 0.0012 MDMin: 153 16:00:24 -207.515499 0.0017 MDMin: 154 16:00:26 -207.515498 0.0015 MDMin: 155 16:00:27 -207.515498 0.0015 MDMin: 156 16:00:27 -207.515498 0.0014 MDMin: 157 16:00:29 -207.515498 0.0013 MDMin: 158 16:00:30 -207.515498 0.0013 MDMin: 159 16:00:32 -207.515498 0.0013 MDMin: 160 16:00:33 -207.515498 0.0013 MDMin: 161 16:00:34 -207.515498 0.0013 MDMin: 162 16:00:35 -207.515497 0.0013 MDMin: 163 16:00:35 -207.515497 0.0013 MDMin: 164 16:00:37 -207.515497 0.0013 MDMin: 165 16:00:38 -207.515497 0.0013 MDMin: 166 16:00:39 -207.515497 0.0013 MDMin: 167 16:00:40 -207.515496 0.0014 MDMin: 168 16:00:41 -207.515496 0.0014 MDMin: 169 16:00:42 -207.515496 0.0014 MDMin: 170 16:00:42 -207.515496 0.0014 MDMin: 171 16:00:44 -207.515496 0.0014 MDMin: 172 16:00:44 -207.515495 0.0014 MDMin: 173 16:00:44 -207.515495 0.0014 MDMin: 174 16:00:46 -207.515495 0.0014 MDMin: 175 16:00:47 -207.515495 0.0014 MDMin: 176 16:00:48 -207.515495 0.0014 MDMin: 177 16:00:50 -207.515494 0.0014 MDMin: 178 16:00:52 -207.515494 0.0014 MDMin: 179 16:00:53 -207.515494 0.0014 MDMin: 180 16:00:55 -207.515494 0.0015 MDMin: 181 16:00:57 -207.515493 0.0015 MDMin: 182 16:00:58 -207.515493 0.0016 MDMin: 183 16:00:59 -207.515493 0.0016 MDMin: 184 16:01:01 -207.515493 0.0016 MDMin: 185 16:01:02 -207.515493 0.0017 MDMin: 186 16:01:03 -207.515492 0.0018 MDMin: 187 16:01:05 -207.515492 0.0018 MDMin: 188 16:01:07 -207.515492 0.0019 MDMin: 189 16:01:09 -207.515492 0.0019 MDMin: 190 16:01:10 -207.515491 0.0020 MDMin: 191 16:01:11 -207.515491 0.0020 MDMin: 192 16:01:13 -207.515491 0.0020 MDMin: 193 16:01:14 -207.515490 0.0021 MDMin: 194 16:01:15 -207.515490 0.0021 MDMin: 195 16:01:17 -207.515490 0.0021 MDMin: 196 16:01:19 -207.515490 0.0022 MDMin: 197 16:01:19 -207.515489 0.0022 MDMin: 198 16:01:21 -207.515489 0.0022 MDMin: 199 16:01:23 -207.515489 0.0023 MDMin: 200 16:01:24 -207.515489 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 207.515327 Iterations: 15 Function evaluations: 30 Formation Energy: 0.44063521322092924 Migration Energy: 0.009079772708901146 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:01:28 -359.403619 0.1291 MDMin: 1 16:01:29 -359.406005 0.1267 MDMin: 2 16:01:30 -359.412838 0.1201 MDMin: 3 16:01:32 -359.423195 0.1087 MDMin: 4 16:01:34 -359.435767 0.0940 MDMin: 5 16:01:36 -359.449165 0.0774 MDMin: 6 16:01:37 -359.462208 0.0604 MDMin: 7 16:01:38 -359.474116 0.0449 MDMin: 8 16:01:40 -359.484637 0.0332 MDMin: 9 16:01:42 -359.493785 0.0262 MDMin: 10 16:01:44 -359.501630 0.0217 MDMin: 11 16:01:45 -359.508277 0.0177 MDMin: 12 16:01:47 -359.513776 0.0141 MDMin: 13 16:01:48 -359.518149 0.0113 MDMin: 14 16:01:49 -359.521497 0.0089 MDMin: 15 16:01:51 -359.523905 0.0074 MDMin: 16 16:01:51 -359.525481 0.0062 MDMin: 17 16:01:53 -359.525968 0.0073 MDMin: 18 16:01:54 -359.526022 0.0071 MDMin: 19 16:01:56 -359.526107 0.0067 MDMin: 20 16:01:57 -359.526207 0.0062 MDMin: 21 16:01:58 -359.526306 0.0059 MDMin: 22 16:01:59 -359.526394 0.0057 MDMin: 23 16:02:01 -359.526469 0.0055 MDMin: 24 16:02:03 -359.526541 0.0053 MDMin: 25 16:02:04 -359.526613 0.0053 MDMin: 26 16:02:05 -359.526686 0.0052 MDMin: 27 16:02:07 -359.526758 0.0052 MDMin: 28 16:02:08 -359.526831 0.0051 MDMin: 29 16:02:10 -359.526901 0.0051 MDMin: 30 16:02:12 -359.526969 0.0051 MDMin: 31 16:02:14 -359.527034 0.0051 MDMin: 32 16:02:15 -359.527095 0.0051 MDMin: 33 16:02:17 -359.527152 0.0051 MDMin: 34 16:02:18 -359.527204 0.0051 MDMin: 35 16:02:20 -359.527251 0.0058 MDMin: 36 16:02:21 -359.527294 0.0054 MDMin: 37 16:02:22 -359.527333 0.0053 MDMin: 38 16:02:24 -359.527367 0.0052 MDMin: 39 16:02:25 -359.527397 0.0051 MDMin: 40 16:02:28 -359.527422 0.0050 MDMin: 41 16:02:29 -359.527444 0.0049 MDMin: 42 16:02:30 -359.527462 0.0048 MDMin: 43 16:02:32 -359.527477 0.0048 MDMin: 44 16:02:34 -359.527488 0.0046 MDMin: 45 16:02:36 -359.527498 0.0047 MDMin: 46 16:02:37 -359.527503 0.0045 MDMin: 47 16:02:38 -359.527505 0.0044 MDMin: 48 16:02:39 -359.527512 0.0044 MDMin: 49 16:02:41 -359.527515 0.0043 MDMin: 50 16:02:42 -359.527516 0.0043 MDMin: 51 16:02:43 -359.527518 0.0042 MDMin: 52 16:02:45 -359.527520 0.0048 MDMin: 53 16:02:47 -359.527522 0.0045 MDMin: 54 16:02:49 -359.527523 0.0044 MDMin: 55 16:02:49 -359.527524 0.0043 MDMin: 56 16:02:51 -359.527526 0.0042 MDMin: 57 16:02:53 -359.527527 0.0041 MDMin: 58 16:02:55 -359.527528 0.0040 MDMin: 59 16:02:55 -359.527529 0.0040 MDMin: 60 16:02:57 -359.527530 0.0039 MDMin: 61 16:02:59 -359.527530 0.0038 MDMin: 62 16:03:01 -359.527531 0.0039 MDMin: 63 16:03:02 -359.527532 0.0037 MDMin: 64 16:03:05 -359.527533 0.0037 MDMin: 65 16:03:06 -359.527533 0.0034 MDMin: 66 16:03:08 -359.527534 0.0035 MDMin: 67 16:03:09 -359.527534 0.0031 MDMin: 68 16:03:10 -359.527535 0.0032 MDMin: 69 16:03:12 -359.527535 0.0029 MDMin: 70 16:03:13 -359.527536 0.0030 MDMin: 71 16:03:15 -359.527536 0.0029 MDMin: 72 16:03:16 -359.527536 0.0029 MDMin: 73 16:03:18 -359.527536 0.0029 MDMin: 74 16:03:19 -359.527537 0.0029 MDMin: 75 16:03:20 -359.527537 0.0029 MDMin: 76 16:03:22 -359.527537 0.0029 MDMin: 77 16:03:24 -359.527537 0.0028 MDMin: 78 16:03:25 -359.527538 0.0028 MDMin: 79 16:03:26 -359.527538 0.0027 MDMin: 80 16:03:27 -359.527538 0.0027 MDMin: 81 16:03:28 -359.527539 0.0027 MDMin: 82 16:03:29 -359.527539 0.0027 MDMin: 83 16:03:30 -359.527539 0.0026 MDMin: 84 16:03:32 -359.527540 0.0027 MDMin: 85 16:03:33 -359.527540 0.0025 MDMin: 86 16:03:35 -359.527540 0.0026 MDMin: 87 16:03:35 -359.527540 0.0025 MDMin: 88 16:03:36 -359.527541 0.0025 MDMin: 89 16:03:37 -359.527541 0.0024 MDMin: 90 16:03:39 -359.527541 0.0025 MDMin: 91 16:03:41 -359.527541 0.0024 MDMin: 92 16:03:42 -359.527542 0.0024 MDMin: 93 16:03:44 -359.527542 0.0025 MDMin: 94 16:03:46 -359.527542 0.0025 MDMin: 95 16:03:48 -359.527542 0.0024 MDMin: 96 16:03:49 -359.527543 0.0024 MDMin: 97 16:03:51 -359.527543 0.0023 MDMin: 98 16:03:53 -359.527543 0.0023 MDMin: 99 16:03:55 -359.527543 0.0023 MDMin: 100 16:03:56 -359.527543 0.0023 MDMin: 101 16:03:58 -359.527543 0.0022 MDMin: 102 16:03:59 -359.527544 0.0022 MDMin: 103 16:04:00 -359.527544 0.0021 MDMin: 104 16:04:02 -359.527544 0.0021 MDMin: 105 16:04:04 -359.527544 0.0021 MDMin: 106 16:04:05 -359.527544 0.0022 MDMin: 107 16:04:06 -359.527544 0.0022 MDMin: 108 16:04:07 -359.527545 0.0023 MDMin: 109 16:04:09 -359.527545 0.0023 MDMin: 110 16:04:10 -359.527545 0.0021 MDMin: 111 16:04:11 -359.527545 0.0023 MDMin: 112 16:04:12 -359.527545 0.0024 MDMin: 113 16:04:14 -359.527545 0.0024 MDMin: 114 16:04:15 -359.527546 0.0025 MDMin: 115 16:04:17 -359.527545 0.0025 MDMin: 116 16:04:17 -359.527546 0.0023 MDMin: 117 16:04:19 -359.527546 0.0025 MDMin: 118 16:04:20 -359.527546 0.0025 MDMin: 119 16:04:22 -359.527546 0.0025 MDMin: 120 16:04:23 -359.527546 0.0025 MDMin: 121 16:04:24 -359.527546 0.0026 MDMin: 122 16:04:25 -359.527546 0.0025 MDMin: 123 16:04:26 -359.527546 0.0027 MDMin: 124 16:04:27 -359.527546 0.0026 MDMin: 125 16:04:28 -359.527546 0.0027 MDMin: 126 16:04:29 -359.527546 0.0027 MDMin: 127 16:04:30 -359.527546 0.0027 MDMin: 128 16:04:31 -359.527546 0.0026 MDMin: 129 16:04:33 -359.527546 0.0027 MDMin: 130 16:04:34 -359.527546 0.0027 MDMin: 131 16:04:36 -359.527546 0.0027 MDMin: 132 16:04:37 -359.527546 0.0027 MDMin: 133 16:04:39 -359.527546 0.0027 MDMin: 134 16:04:40 -359.527546 0.0026 MDMin: 135 16:04:42 -359.527546 0.0026 MDMin: 136 16:04:42 -359.527546 0.0026 MDMin: 137 16:04:44 -359.527546 0.0025 MDMin: 138 16:04:44 -359.527546 0.0030 MDMin: 139 16:04:45 -359.527546 0.0027 MDMin: 140 16:04:46 -359.527546 0.0026 MDMin: 141 16:04:48 -359.527546 0.0025 MDMin: 142 16:04:49 -359.527546 0.0028 MDMin: 143 16:04:50 -359.527546 0.0025 MDMin: 144 16:04:51 -359.527546 0.0024 MDMin: 145 16:04:52 -359.527546 0.0022 MDMin: 146 16:04:52 -359.527546 0.0021 MDMin: 147 16:04:54 -359.527546 0.0020 MDMin: 148 16:04:55 -359.527546 0.0019 MDMin: 149 16:04:56 -359.527545 0.0017 MDMin: 150 16:04:57 -359.527545 0.0016 MDMin: 151 16:04:58 -359.527545 0.0015 MDMin: 152 16:04:59 -359.527545 0.0018 MDMin: 153 16:05:00 -359.527545 0.0016 MDMin: 154 16:05:02 -359.527545 0.0015 MDMin: 155 16:05:04 -359.527545 0.0015 MDMin: 156 16:05:05 -359.527545 0.0015 MDMin: 157 16:05:07 -359.527544 0.0015 MDMin: 158 16:05:08 -359.527544 0.0015 MDMin: 159 16:05:09 -359.527544 0.0015 MDMin: 160 16:05:11 -359.527544 0.0015 MDMin: 161 16:05:12 -359.527544 0.0015 MDMin: 162 16:05:14 -359.527544 0.0014 MDMin: 163 16:05:15 -359.527543 0.0014 MDMin: 164 16:05:17 -359.527543 0.0014 MDMin: 165 16:05:18 -359.527543 0.0014 MDMin: 166 16:05:20 -359.527543 0.0015 MDMin: 167 16:05:22 -359.527542 0.0015 MDMin: 168 16:05:23 -359.527542 0.0015 MDMin: 169 16:05:25 -359.527542 0.0015 MDMin: 170 16:05:26 -359.527542 0.0015 MDMin: 171 16:05:28 -359.527541 0.0015 MDMin: 172 16:05:29 -359.527541 0.0015 MDMin: 173 16:05:31 -359.527541 0.0015 MDMin: 174 16:05:32 -359.527541 0.0014 MDMin: 175 16:05:34 -359.527540 0.0014 MDMin: 176 16:05:35 -359.527540 0.0014 MDMin: 177 16:05:37 -359.527540 0.0014 MDMin: 178 16:05:37 -359.527539 0.0014 MDMin: 179 16:05:39 -359.527539 0.0014 MDMin: 180 16:05:39 -359.527539 0.0014 MDMin: 181 16:05:40 -359.527539 0.0014 MDMin: 182 16:05:42 -359.527538 0.0014 MDMin: 183 16:05:43 -359.527538 0.0014 MDMin: 184 16:05:44 -359.527538 0.0014 MDMin: 185 16:05:46 -359.527538 0.0014 MDMin: 186 16:05:47 -359.527537 0.0015 MDMin: 187 16:05:47 -359.527537 0.0015 MDMin: 188 16:05:49 -359.527537 0.0015 MDMin: 189 16:05:51 -359.527537 0.0016 MDMin: 190 16:05:53 -359.527536 0.0016 MDMin: 191 16:05:55 -359.527536 0.0016 MDMin: 192 16:05:57 -359.527536 0.0017 MDMin: 193 16:05:58 -359.527535 0.0017 MDMin: 194 16:05:58 -359.527535 0.0017 MDMin: 195 16:06:00 -359.527535 0.0018 MDMin: 196 16:06:01 -359.527535 0.0021 MDMin: 197 16:06:03 -359.527534 0.0018 MDMin: 198 16:06:05 -359.527534 0.0019 MDMin: 199 16:06:07 -359.527534 0.0019 MDMin: 200 16:06:08 -359.527534 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 359.527381 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4363700140590936 Migration Energy: 0.00786820404584887 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:06:15 -571.546528 0.1291 MDMin: 1 16:06:17 -571.548920 0.1267 MDMin: 2 16:06:18 -571.555768 0.1200 MDMin: 3 16:06:19 -571.566149 0.1086 MDMin: 4 16:06:21 -571.578753 0.0939 MDMin: 5 16:06:22 -571.592181 0.0774 MDMin: 6 16:06:23 -571.605256 0.0603 MDMin: 7 16:06:24 -571.617210 0.0448 MDMin: 8 16:06:25 -571.627795 0.0337 MDMin: 9 16:06:26 -571.637006 0.0266 MDMin: 10 16:06:26 -571.644908 0.0218 MDMin: 11 16:06:28 -571.651560 0.0177 MDMin: 12 16:06:30 -571.657061 0.0142 MDMin: 13 16:06:31 -571.661428 0.0112 MDMin: 14 16:06:33 -571.664771 0.0088 MDMin: 15 16:06:35 -571.667208 0.0073 MDMin: 16 16:06:36 -571.668795 0.0065 MDMin: 17 16:06:37 -571.669289 0.0064 MDMin: 18 16:06:39 -571.669311 0.0062 MDMin: 19 16:06:40 -571.669372 0.0061 MDMin: 20 16:06:42 -571.669462 0.0059 MDMin: 21 16:06:42 -571.669565 0.0058 MDMin: 22 16:06:43 -571.669667 0.0056 MDMin: 23 16:06:44 -571.669755 0.0054 MDMin: 24 16:06:45 -571.669834 0.0053 MDMin: 25 16:06:47 -571.669912 0.0052 MDMin: 26 16:06:49 -571.669991 0.0052 MDMin: 27 16:06:50 -571.670071 0.0051 MDMin: 28 16:06:51 -571.670151 0.0051 MDMin: 29 16:06:53 -571.670232 0.0050 MDMin: 30 16:06:55 -571.670311 0.0050 MDMin: 31 16:06:56 -571.670387 0.0050 MDMin: 32 16:06:58 -571.670461 0.0049 MDMin: 33 16:06:59 -571.670531 0.0049 MDMin: 34 16:07:01 -571.670598 0.0049 MDMin: 35 16:07:02 -571.670661 0.0049 MDMin: 36 16:07:04 -571.670723 0.0049 MDMin: 37 16:07:05 -571.670781 0.0056 MDMin: 38 16:07:06 -571.670833 0.0052 MDMin: 39 16:07:07 -571.670879 0.0051 MDMin: 40 16:07:09 -571.670920 0.0050 MDMin: 41 16:07:11 -571.670956 0.0049 MDMin: 42 16:07:12 -571.670986 0.0049 MDMin: 43 16:07:13 -571.671014 0.0047 MDMin: 44 16:07:15 -571.671036 0.0047 MDMin: 45 16:07:17 -571.671056 0.0045 MDMin: 46 16:07:18 -571.671071 0.0046 MDMin: 47 16:07:19 -571.671084 0.0043 MDMin: 48 16:07:20 -571.671095 0.0045 MDMin: 49 16:07:22 -571.671102 0.0042 MDMin: 50 16:07:23 -571.671107 0.0043 MDMin: 51 16:07:25 -571.671111 0.0042 MDMin: 52 16:07:26 -571.671116 0.0042 MDMin: 53 16:07:28 -571.671119 0.0041 MDMin: 54 16:07:29 -571.671123 0.0041 MDMin: 55 16:07:31 -571.671126 0.0040 MDMin: 56 16:07:32 -571.671130 0.0039 MDMin: 57 16:07:33 -571.671133 0.0039 MDMin: 58 16:07:34 -571.671136 0.0038 MDMin: 59 16:07:36 -571.671138 0.0044 MDMin: 60 16:07:37 -571.671140 0.0039 MDMin: 61 16:07:38 -571.671142 0.0040 MDMin: 62 16:07:40 -571.671144 0.0036 MDMin: 63 16:07:41 -571.671146 0.0038 MDMin: 64 16:07:42 -571.671147 0.0036 MDMin: 65 16:07:43 -571.671148 0.0038 MDMin: 66 16:07:44 -571.671150 0.0032 MDMin: 67 16:07:46 -571.671151 0.0036 MDMin: 68 16:07:47 -571.671152 0.0031 MDMin: 69 16:07:48 -571.671152 0.0033 MDMin: 70 16:07:49 -571.671153 0.0030 MDMin: 71 16:07:51 -571.671153 0.0030 MDMin: 72 16:07:52 -571.671154 0.0030 MDMin: 73 16:07:53 -571.671154 0.0029 MDMin: 74 16:07:54 -571.671155 0.0030 MDMin: 75 16:07:55 -571.671156 0.0030 MDMin: 76 16:07:56 -571.671156 0.0029 MDMin: 77 16:07:57 -571.671157 0.0029 MDMin: 78 16:07:59 -571.671157 0.0029 MDMin: 79 16:08:00 -571.671158 0.0029 MDMin: 80 16:08:00 -571.671158 0.0028 MDMin: 81 16:08:01 -571.671159 0.0028 MDMin: 82 16:08:03 -571.671159 0.0027 MDMin: 83 16:08:05 -571.671159 0.0027 MDMin: 84 16:08:05 -571.671160 0.0026 MDMin: 85 16:08:06 -571.671160 0.0026 MDMin: 86 16:08:07 -571.671161 0.0026 MDMin: 87 16:08:08 -571.671161 0.0026 MDMin: 88 16:08:09 -571.671161 0.0028 MDMin: 89 16:08:11 -571.671161 0.0027 MDMin: 90 16:08:11 -571.671162 0.0027 MDMin: 91 16:08:12 -571.671162 0.0026 MDMin: 92 16:08:13 -571.671162 0.0026 MDMin: 93 16:08:15 -571.671162 0.0025 MDMin: 94 16:08:15 -571.671163 0.0025 MDMin: 95 16:08:16 -571.671163 0.0024 MDMin: 96 16:08:18 -571.671163 0.0023 MDMin: 97 16:08:19 -571.671163 0.0023 MDMin: 98 16:08:20 -571.671164 0.0022 MDMin: 99 16:08:21 -571.671164 0.0022 MDMin: 100 16:08:22 -571.671164 0.0021 MDMin: 101 16:08:23 -571.671164 0.0021 MDMin: 102 16:08:24 -571.671165 0.0020 MDMin: 103 16:08:25 -571.671165 0.0020 MDMin: 104 16:08:26 -571.671165 0.0020 MDMin: 105 16:08:27 -571.671165 0.0020 MDMin: 106 16:08:28 -571.671166 0.0021 MDMin: 107 16:08:30 -571.671165 0.0021 MDMin: 108 16:08:30 -571.671166 0.0021 MDMin: 109 16:08:31 -571.671166 0.0021 MDMin: 110 16:08:32 -571.671166 0.0020 MDMin: 111 16:08:34 -571.671166 0.0022 MDMin: 112 16:08:35 -571.671166 0.0022 MDMin: 113 16:08:36 -571.671166 0.0023 MDMin: 114 16:08:37 -571.671167 0.0023 MDMin: 115 16:08:38 -571.671167 0.0023 MDMin: 116 16:08:39 -571.671167 0.0022 MDMin: 117 16:08:40 -571.671167 0.0024 MDMin: 118 16:08:41 -571.671167 0.0024 MDMin: 119 16:08:42 -571.671167 0.0025 MDMin: 120 16:08:43 -571.671167 0.0024 MDMin: 121 16:08:44 -571.671167 0.0025 MDMin: 122 16:08:45 -571.671167 0.0026 MDMin: 123 16:08:46 -571.671167 0.0026 MDMin: 124 16:08:47 -571.671168 0.0026 MDMin: 125 16:08:48 -571.671167 0.0026 MDMin: 126 16:08:48 -571.671168 0.0026 MDMin: 127 16:08:49 -571.671168 0.0026 MDMin: 128 16:08:50 -571.671168 0.0026 MDMin: 129 16:08:51 -571.671168 0.0025 MDMin: 130 16:08:52 -571.671168 0.0025 MDMin: 131 16:08:52 -571.671168 0.0025 MDMin: 132 16:08:53 -571.671168 0.0024 MDMin: 133 16:08:54 -571.671168 0.0024 MDMin: 134 16:08:55 -571.671168 0.0022 MDMin: 135 16:08:56 -571.671168 0.0027 MDMin: 136 16:08:58 -571.671168 0.0024 MDMin: 137 16:08:59 -571.671168 0.0023 MDMin: 138 16:09:00 -571.671168 0.0022 MDMin: 139 16:09:01 -571.671168 0.0021 MDMin: 140 16:09:01 -571.671168 0.0020 MDMin: 141 16:09:02 -571.671167 0.0019 MDMin: 142 16:09:03 -571.671168 0.0018 MDMin: 143 16:09:05 -571.671167 0.0023 MDMin: 144 16:09:05 -571.671167 0.0019 MDMin: 145 16:09:07 -571.671167 0.0018 MDMin: 146 16:09:07 -571.671167 0.0017 MDMin: 147 16:09:07 -571.671167 0.0016 MDMin: 148 16:09:08 -571.671167 0.0015 MDMin: 149 16:09:09 -571.671167 0.0014 MDMin: 150 16:09:10 -571.671167 0.0014 MDMin: 151 16:09:11 -571.671167 0.0014 MDMin: 152 16:09:12 -571.671167 0.0014 MDMin: 153 16:09:13 -571.671167 0.0014 MDMin: 154 16:09:15 -571.671167 0.0015 MDMin: 155 16:09:15 -571.671166 0.0015 MDMin: 156 16:09:16 -571.671166 0.0015 MDMin: 157 16:09:17 -571.671166 0.0015 MDMin: 158 16:09:19 -571.671166 0.0015 MDMin: 159 16:09:20 -571.671166 0.0015 MDMin: 160 16:09:22 -571.671166 0.0015 MDMin: 161 16:09:23 -571.671165 0.0015 MDMin: 162 16:09:24 -571.671165 0.0015 MDMin: 163 16:09:25 -571.671165 0.0015 MDMin: 164 16:09:25 -571.671165 0.0015 MDMin: 165 16:09:26 -571.671165 0.0015 MDMin: 166 16:09:27 -571.671165 0.0015 MDMin: 167 16:09:28 -571.671164 0.0014 MDMin: 168 16:09:28 -571.671164 0.0014 MDMin: 169 16:09:30 -571.671164 0.0014 MDMin: 170 16:09:30 -571.671164 0.0014 MDMin: 171 16:09:32 -571.671163 0.0014 MDMin: 172 16:09:33 -571.671163 0.0014 MDMin: 173 16:09:34 -571.671163 0.0014 MDMin: 174 16:09:35 -571.671163 0.0014 MDMin: 175 16:09:36 -571.671163 0.0014 MDMin: 176 16:09:37 -571.671163 0.0014 MDMin: 177 16:09:38 -571.671162 0.0014 MDMin: 178 16:09:39 -571.671162 0.0014 MDMin: 179 16:09:40 -571.671162 0.0014 MDMin: 180 16:09:41 -571.671162 0.0013 MDMin: 181 16:09:42 -571.671161 0.0013 MDMin: 182 16:09:42 -571.671161 0.0013 MDMin: 183 16:09:44 -571.671161 0.0013 MDMin: 184 16:09:44 -571.671161 0.0013 MDMin: 185 16:09:45 -571.671160 0.0013 MDMin: 186 16:09:46 -571.671160 0.0013 MDMin: 187 16:09:47 -571.671160 0.0013 MDMin: 188 16:09:48 -571.671160 0.0013 MDMin: 189 16:09:49 -571.671160 0.0014 MDMin: 190 16:09:50 -571.671159 0.0014 MDMin: 191 16:09:50 -571.671159 0.0014 MDMin: 192 16:09:51 -571.671159 0.0015 MDMin: 193 16:09:52 -571.671159 0.0015 MDMin: 194 16:09:52 -571.671159 0.0016 MDMin: 195 16:09:54 -571.671158 0.0016 MDMin: 196 16:09:55 -571.671158 0.0020 MDMin: 197 16:09:56 -571.671158 0.0017 MDMin: 198 16:09:56 -571.671158 0.0018 MDMin: 199 16:09:57 -571.671158 0.0018 MDMin: 200 16:09:58 -571.671158 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 571.671008 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4342494786826592 Migration Energy: 0.007408287733937868 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.009079772708901146, 0.44063521322092924] [6, 0.00786820404584887, 0.4363700140590936] [7, 0.007408287733937868, 0.4342494786826592] [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: [0.009079772708901146, 0.00786820404584887] Fitting Results: (array([0.00620396, 0.35947642]), 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: [0.00786820404584887, 0.007408287733937868] Fitting Results: (array([0.00662607, 0.26830142]), 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: [0.009079772708901146, 0.00786820404584887, 0.007408287733937868] Fitting Results: (array([0.00639319, 0.3330116 ]), array([6.91079961e-09]), 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: [0.44063521322092924, 0.4363700140590936] Fitting Results: (array([0.43051122, 1.26549865]), 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: [0.4363700140590936, 0.4342494786826592] Fitting Results: (array([0.4306429 , 1.23705689]), 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: [0.44063521322092924, 0.4363700140590936, 0.4342494786826592] Fitting Results: (array([0.43057025, 1.25724303]), array([6.72496093e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.006626067864860888, 0.00023287717441365825] Vacancy Formation Energy: [0.430642898829826, 7.264532245110367e-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" 0.006626067864860888 "source-unit" "eV" "source-std-uncert-value" 0.00023287717441365825 } "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" 5.334010653197765 "source-unit" "angstrom" } "host-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "host-c" { "source-value" 5.334010653197765 "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" [ "K" ] } } { "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" 0.430642898829826 "source-unit" "eV" "source-std-uncert-value" 7.264532245110367e-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" 5.334010653197765 "source-unit" "angstrom" } "host-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "host-c" { "source-value" 5.334010653197765 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.670401944583282 "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" 5.334010653197765 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.334010653197765 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.334010653197765 "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" [ "K" ] } } ]