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: Cr MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_001 bcc [2.8809778466820717] 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 16:27:29 -1017.736371 1.0150 MDMin: 1 16:27:30 -1017.899989 0.7201 MDMin: 2 16:27:30 -1018.163065 0.3861 MDMin: 3 16:27:30 -1018.271095 1.1744 MDMin: 4 16:27:30 -1018.281780 0.4000 MDMin: 5 16:27:30 -1018.283436 0.3099 MDMin: 6 16:27:30 -1018.285185 0.1049 MDMin: 7 16:27:30 -1018.286552 0.0400 MDMin: 8 16:27:30 -1018.286956 0.0391 MDMin: 9 16:27:30 -1018.287073 0.0266 MDMin: 10 16:27:31 -1018.287190 0.0230 MDMin: 11 16:27:31 -1018.287249 0.0205 MDMin: 12 16:27:31 -1018.287289 0.0188 MDMin: 13 16:27:31 -1018.287318 0.0171 MDMin: 14 16:27:31 -1018.287338 0.0157 MDMin: 15 16:27:31 -1018.287355 0.0144 MDMin: 16 16:27:31 -1018.287370 0.0130 MDMin: 17 16:27:31 -1018.287383 0.0118 MDMin: 18 16:27:32 -1018.287392 0.0108 MDMin: 19 16:27:32 -1018.287401 0.0099 MDMin: 20 16:27:32 -1018.287409 0.0089 MDMin: 21 16:27:33 -1018.287417 0.0080 MDMin: 22 16:27:34 -1018.287422 0.0074 MDMin: 23 16:27:35 -1018.287427 0.0068 MDMin: 24 16:27:36 -1018.287433 0.0061 MDMin: 25 16:27:37 -1018.287438 0.0056 MDMin: 26 16:27:38 -1018.287442 0.0055 MDMin: 27 16:27:39 -1018.287445 0.0055 MDMin: 28 16:27:40 -1018.287449 0.0056 MDMin: 29 16:27:40 -1018.287453 0.0056 MDMin: 30 16:27:41 -1018.287456 0.0056 MDMin: 31 16:27:42 -1018.287458 0.0056 MDMin: 32 16:27:43 -1018.287461 0.0056 MDMin: 33 16:27:44 -1018.287464 0.0055 MDMin: 34 16:27:45 -1018.287466 0.0055 MDMin: 35 16:27:46 -1018.287467 0.0055 MDMin: 36 16:27:47 -1018.287468 0.0055 MDMin: 37 16:27:47 -1018.287470 0.0055 MDMin: 38 16:27:49 -1018.287471 0.0054 MDMin: 39 16:27:50 -1018.287471 0.0054 MDMin: 40 16:27:51 -1018.287472 0.0054 MDMin: 41 16:27:52 -1018.287472 0.0054 MDMin: 42 16:27:53 -1018.287472 0.0054 MDMin: 43 16:27:54 -1018.287471 0.0054 MDMin: 44 16:27:55 -1018.287471 0.0053 MDMin: 45 16:27:56 -1018.287470 0.0053 MDMin: 46 16:27:58 -1018.287468 0.0053 MDMin: 47 16:27:59 -1018.287466 0.0053 MDMin: 48 16:28:00 -1018.287465 0.0053 MDMin: 49 16:28:01 -1018.287464 0.0053 MDMin: 50 16:28:02 -1018.287461 0.0052 MDMin: 51 16:28:03 -1018.287458 0.0052 MDMin: 52 16:28:04 -1018.287453 0.0052 MDMin: 53 16:28:05 -1018.287449 0.0052 MDMin: 54 16:28:07 -1018.287448 0.0052 MDMin: 55 16:28:08 -1018.287444 0.0052 MDMin: 56 16:28:08 -1018.287439 0.0052 MDMin: 57 16:28:09 -1018.287432 0.0052 MDMin: 58 16:28:11 -1018.287427 0.0052 MDMin: 59 16:28:12 -1018.287425 0.0052 MDMin: 60 16:28:13 -1018.287420 0.0052 MDMin: 61 16:28:14 -1018.287412 0.0052 MDMin: 62 16:28:15 -1018.287402 0.0052 MDMin: 63 16:28:16 -1018.287391 0.0052 MDMin: 64 16:28:17 -1018.287387 0.0052 MDMin: 65 16:28:18 -1018.287384 0.0052 MDMin: 66 16:28:19 -1018.287377 0.0053 MDMin: 67 16:28:20 -1018.287367 0.0053 MDMin: 68 16:28:23 -1018.287356 0.0054 MDMin: 69 16:28:23 -1018.287350 0.0054 MDMin: 70 16:28:25 -1018.287346 0.0054 MDMin: 71 16:28:26 -1018.287339 0.0055 MDMin: 72 16:28:27 -1018.287328 0.0056 MDMin: 73 16:28:28 -1018.287313 0.0059 MDMin: 74 16:28:29 -1018.287297 0.0061 MDMin: 75 16:28:31 -1018.287290 0.0062 MDMin: 76 16:28:32 -1018.287287 0.0063 MDMin: 77 16:28:34 -1018.287278 0.0065 MDMin: 78 16:28:34 -1018.287265 0.0067 MDMin: 79 16:28:36 -1018.287248 0.0071 MDMin: 80 16:28:37 -1018.287230 0.0076 MDMin: 81 16:28:38 -1018.287222 0.0079 MDMin: 82 16:28:39 -1018.287218 0.0080 MDMin: 83 16:28:40 -1018.287208 0.0083 MDMin: 84 16:28:41 -1018.287194 0.0089 MDMin: 85 16:28:42 -1018.287176 0.0096 MDMin: 86 16:28:43 -1018.287161 0.0103 MDMin: 87 16:28:45 -1018.287155 0.0106 MDMin: 88 16:28:46 -1018.287146 0.0111 MDMin: 89 16:28:46 -1018.287133 0.0119 MDMin: 90 16:28:47 -1018.287117 0.0131 MDMin: 91 16:28:49 -1018.287104 0.0141 MDMin: 92 16:28:50 -1018.287097 0.0148 MDMin: 93 16:28:51 -1018.287087 0.0160 MDMin: 94 16:28:52 -1018.287074 0.0179 MDMin: 95 16:28:52 -1018.287059 0.0204 MDMin: 96 16:28:54 -1018.287047 0.0229 MDMin: 97 16:28:55 -1018.287038 0.0248 MDMin: 98 16:28:56 -1018.287028 0.0275 MDMin: 99 16:28:57 -1018.287015 0.0309 MDMin: 100 16:28:58 -1018.287000 0.0341 MDMin: 101 16:28:59 -1018.286989 0.0374 MDMin: 102 16:29:01 -1018.286979 0.0403 MDMin: 103 16:29:02 -1018.286968 0.0440 MDMin: 104 16:29:03 -1018.286955 0.0490 MDMin: 105 16:29:04 -1018.286941 0.0544 MDMin: 106 16:29:06 -1018.286930 0.0589 MDMin: 107 16:29:06 -1018.286920 0.0628 MDMin: 108 16:29:08 -1018.286909 0.0672 MDMin: 109 16:29:08 -1018.286897 0.0719 MDMin: 110 16:29:09 -1018.286884 0.0779 MDMin: 111 16:29:10 -1018.286874 0.0826 MDMin: 112 16:29:11 -1018.286865 0.0867 MDMin: 113 16:29:12 -1018.286854 0.0905 MDMin: 114 16:29:13 -1018.286842 0.0934 MDMin: 115 16:29:14 -1018.286832 0.0943 MDMin: 116 16:29:15 -1018.286824 0.0938 MDMin: 117 16:29:16 -1018.286815 0.0918 MDMin: 118 16:29:17 -1018.286806 0.0877 MDMin: 119 16:29:18 -1018.286797 0.0819 MDMin: 120 16:29:19 -1018.286790 0.0761 MDMin: 121 16:29:21 -1018.286784 0.0705 MDMin: 122 16:29:22 -1018.286777 0.0634 MDMin: 123 16:29:22 -1018.286770 0.0554 MDMin: 124 16:29:23 -1018.286764 0.0488 MDMin: 125 16:29:24 -1018.286760 0.0439 MDMin: 126 16:29:24 -1018.286756 0.0387 MDMin: 127 16:29:24 -1018.286751 0.0329 MDMin: 128 16:29:25 -1018.286748 0.0280 MDMin: 129 16:29:26 -1018.286746 0.0249 MDMin: 130 16:29:28 -1018.286744 0.0220 MDMin: 131 16:29:28 -1018.286742 0.0188 MDMin: 132 16:29:30 -1018.286741 0.0157 MDMin: 133 16:29:31 -1018.286741 0.0154 MDMin: 134 16:29:31 -1018.286742 0.0153 MDMin: 135 16:29:32 -1018.286742 0.0152 MDMin: 136 16:29:33 -1018.286744 0.0150 MDMin: 137 16:29:34 -1018.286746 0.0148 MDMin: 138 16:29:35 -1018.286748 0.0147 MDMin: 139 16:29:36 -1018.286751 0.0145 MDMin: 140 16:29:37 -1018.286755 0.0142 MDMin: 141 16:29:38 -1018.286761 0.0139 MDMin: 142 16:29:38 -1018.286764 0.0138 MDMin: 143 16:29:39 -1018.286768 0.0136 MDMin: 144 16:29:40 -1018.286776 0.0133 MDMin: 145 16:29:41 -1018.286785 0.0130 MDMin: 146 16:29:42 -1018.286790 0.0128 MDMin: 147 16:29:43 -1018.286794 0.0127 MDMin: 148 16:29:44 -1018.286802 0.0125 MDMin: 149 16:29:44 -1018.286814 0.0122 MDMin: 150 16:29:45 -1018.286829 0.0118 MDMin: 151 16:29:46 -1018.286835 0.0117 MDMin: 152 16:29:47 -1018.286839 0.0116 MDMin: 153 16:29:48 -1018.286848 0.0114 MDMin: 154 16:29:50 -1018.286863 0.0112 MDMin: 155 16:29:51 -1018.286884 0.0108 MDMin: 156 16:29:52 -1018.286912 0.0104 MDMin: 157 16:29:53 -1018.286942 0.0100 MDMin: 158 16:29:53 -1018.286951 0.0099 MDMin: 159 16:29:54 -1018.286954 0.0099 MDMin: 160 16:29:55 -1018.286964 0.0098 MDMin: 161 16:29:55 -1018.286976 0.0096 MDMin: 162 16:29:56 -1018.286989 0.0095 MDMin: 163 16:29:56 -1018.286999 0.0094 MDMin: 164 16:29:56 -1018.287007 0.0093 MDMin: 165 16:29:57 -1018.287019 0.0092 MDMin: 166 16:29:58 -1018.287032 0.0091 MDMin: 167 16:30:00 -1018.287044 0.0090 MDMin: 168 16:30:01 -1018.287052 0.0089 MDMin: 169 16:30:02 -1018.287062 0.0088 MDMin: 170 16:30:03 -1018.287074 0.0087 MDMin: 171 16:30:04 -1018.287087 0.0086 MDMin: 172 16:30:05 -1018.287097 0.0085 MDMin: 173 16:30:06 -1018.287106 0.0084 MDMin: 174 16:30:07 -1018.287116 0.0084 MDMin: 175 16:30:08 -1018.287129 0.0082 MDMin: 176 16:30:09 -1018.287141 0.0082 MDMin: 177 16:30:09 -1018.287149 0.0081 MDMin: 178 16:30:11 -1018.287157 0.0080 MDMin: 179 16:30:11 -1018.287169 0.0079 MDMin: 180 16:30:12 -1018.287180 0.0078 MDMin: 181 16:30:12 -1018.287188 0.0078 MDMin: 182 16:30:13 -1018.287194 0.0077 MDMin: 183 16:30:14 -1018.287204 0.0076 MDMin: 184 16:30:15 -1018.287214 0.0076 MDMin: 185 16:30:15 -1018.287222 0.0075 MDMin: 186 16:30:16 -1018.287228 0.0075 MDMin: 187 16:30:18 -1018.287236 0.0074 MDMin: 188 16:30:18 -1018.287245 0.0073 MDMin: 189 16:30:19 -1018.287253 0.0073 MDMin: 190 16:30:20 -1018.287259 0.0072 MDMin: 191 16:30:21 -1018.287266 0.0072 MDMin: 192 16:30:21 -1018.287275 0.0071 MDMin: 193 16:30:22 -1018.287282 0.0070 MDMin: 194 16:30:23 -1018.287288 0.0070 MDMin: 195 16:30:23 -1018.287294 0.0069 MDMin: 196 16:30:24 -1018.287302 0.0069 MDMin: 197 16:30:25 -1018.287309 0.0068 MDMin: 198 16:30:26 -1018.287315 0.0068 MDMin: 199 16:30:26 -1018.287320 0.0067 MDMin: 200 16:30:27 -1018.287327 0.0067 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1018.281716 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9110464388156743 Migration Energy: 0.7072375160845468 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:30:29 -1763.936301 1.0111 MDMin: 1 16:30:29 -1764.100293 0.7211 MDMin: 2 16:30:30 -1764.363927 0.3867 MDMin: 3 16:30:31 -1764.474013 1.2121 MDMin: 4 16:30:32 -1764.484259 0.4105 MDMin: 5 16:30:33 -1764.485964 0.3340 MDMin: 6 16:30:34 -1764.487814 0.1359 MDMin: 7 16:30:35 -1764.489259 0.0410 MDMin: 8 16:30:36 -1764.489687 0.0306 MDMin: 9 16:30:37 -1764.489889 0.0260 MDMin: 10 16:30:38 -1764.490018 0.0224 MDMin: 11 16:30:39 -1764.490095 0.0193 MDMin: 12 16:30:40 -1764.490152 0.0179 MDMin: 13 16:30:41 -1764.490192 0.0162 MDMin: 14 16:30:42 -1764.490219 0.0151 MDMin: 15 16:30:43 -1764.490244 0.0140 MDMin: 16 16:30:44 -1764.490268 0.0129 MDMin: 17 16:30:45 -1764.490288 0.0119 MDMin: 18 16:30:46 -1764.490303 0.0111 MDMin: 19 16:30:47 -1764.490317 0.0103 MDMin: 20 16:30:47 -1764.490332 0.0095 MDMin: 21 16:30:48 -1764.490346 0.0088 MDMin: 22 16:30:49 -1764.490356 0.0082 MDMin: 23 16:30:49 -1764.490365 0.0077 MDMin: 24 16:30:50 -1764.490376 0.0072 MDMin: 25 16:30:52 -1764.490386 0.0066 MDMin: 26 16:30:53 -1764.490394 0.0062 MDMin: 27 16:30:54 -1764.490401 0.0059 MDMin: 28 16:30:54 -1764.490408 0.0057 MDMin: 29 16:30:55 -1764.490417 0.0057 MDMin: 30 16:30:56 -1764.490423 0.0057 MDMin: 31 16:30:57 -1764.490427 0.0057 MDMin: 32 16:30:58 -1764.490433 0.0057 MDMin: 33 16:30:59 -1764.490440 0.0057 MDMin: 34 16:31:00 -1764.490445 0.0057 MDMin: 35 16:31:01 -1764.490448 0.0057 MDMin: 36 16:31:02 -1764.490452 0.0057 MDMin: 37 16:31:03 -1764.490457 0.0057 MDMin: 38 16:31:04 -1764.490461 0.0057 MDMin: 39 16:31:04 -1764.490463 0.0057 MDMin: 40 16:31:05 -1764.490465 0.0057 MDMin: 41 16:31:06 -1764.490468 0.0056 MDMin: 42 16:31:07 -1764.490471 0.0056 MDMin: 43 16:31:08 -1764.490473 0.0056 MDMin: 44 16:31:09 -1764.490474 0.0056 MDMin: 45 16:31:10 -1764.490475 0.0056 MDMin: 46 16:31:10 -1764.490476 0.0056 MDMin: 47 16:31:11 -1764.490477 0.0056 MDMin: 48 16:31:12 -1764.490477 0.0056 MDMin: 49 16:31:13 -1764.490477 0.0056 MDMin: 50 16:31:14 -1764.490477 0.0056 MDMin: 51 16:31:15 -1764.490476 0.0056 MDMin: 52 16:31:16 -1764.490475 0.0056 MDMin: 53 16:31:16 -1764.490474 0.0056 MDMin: 54 16:31:17 -1764.490472 0.0056 MDMin: 55 16:31:18 -1764.490470 0.0056 MDMin: 56 16:31:20 -1764.490467 0.0056 MDMin: 57 16:31:21 -1764.490465 0.0056 MDMin: 58 16:31:22 -1764.490463 0.0056 MDMin: 59 16:31:23 -1764.490460 0.0056 MDMin: 60 16:31:24 -1764.490456 0.0056 MDMin: 61 16:31:25 -1764.490450 0.0056 MDMin: 62 16:31:26 -1764.490447 0.0057 MDMin: 63 16:31:27 -1764.490444 0.0057 MDMin: 64 16:31:28 -1764.490440 0.0057 MDMin: 65 16:31:29 -1764.490433 0.0057 MDMin: 66 16:31:30 -1764.490425 0.0058 MDMin: 67 16:31:31 -1764.490421 0.0058 MDMin: 68 16:31:32 -1764.490418 0.0058 MDMin: 69 16:31:33 -1764.490412 0.0059 MDMin: 70 16:31:34 -1764.490403 0.0060 MDMin: 71 16:31:35 -1764.490391 0.0061 MDMin: 72 16:31:37 -1764.490378 0.0062 MDMin: 73 16:31:38 -1764.490373 0.0063 MDMin: 74 16:31:39 -1764.490370 0.0063 MDMin: 75 16:31:40 -1764.490363 0.0064 MDMin: 76 16:31:41 -1764.490352 0.0066 MDMin: 77 16:31:41 -1764.490336 0.0069 MDMin: 78 16:31:41 -1764.490319 0.0072 MDMin: 79 16:31:42 -1764.490308 0.0074 MDMin: 80 16:31:42 -1764.490305 0.0075 MDMin: 81 16:31:42 -1764.490297 0.0077 MDMin: 82 16:31:43 -1764.490286 0.0080 MDMin: 83 16:31:44 -1764.490277 0.0083 MDMin: 84 16:31:45 -1764.490270 0.0086 MDMin: 85 16:31:46 -1764.490261 0.0089 MDMin: 86 16:31:47 -1764.490251 0.0093 MDMin: 87 16:31:49 -1764.490240 0.0098 MDMin: 88 16:31:50 -1764.490231 0.0102 MDMin: 89 16:31:51 -1764.490223 0.0107 MDMin: 90 16:31:52 -1764.490214 0.0113 MDMin: 91 16:31:53 -1764.490202 0.0120 MDMin: 92 16:31:54 -1764.490191 0.0129 MDMin: 93 16:31:55 -1764.490182 0.0137 MDMin: 94 16:31:56 -1764.490173 0.0146 MDMin: 95 16:31:57 -1764.490162 0.0157 MDMin: 96 16:31:58 -1764.490150 0.0172 MDMin: 97 16:31:59 -1764.490139 0.0188 MDMin: 98 16:31:59 -1764.490129 0.0204 MDMin: 99 16:32:00 -1764.490119 0.0222 MDMin: 100 16:32:01 -1764.490108 0.0245 MDMin: 101 16:32:01 -1764.490095 0.0272 MDMin: 102 16:32:02 -1764.490084 0.0290 MDMin: 103 16:32:03 -1764.490073 0.0311 MDMin: 104 16:32:03 -1764.490062 0.0335 MDMin: 105 16:32:04 -1764.490051 0.0365 MDMin: 106 16:32:05 -1764.490038 0.0408 MDMin: 107 16:32:06 -1764.490027 0.0459 MDMin: 108 16:32:06 -1764.490015 0.0507 MDMin: 109 16:32:07 -1764.490004 0.0547 MDMin: 110 16:32:08 -1764.489992 0.0596 MDMin: 111 16:32:09 -1764.489980 0.0651 MDMin: 112 16:32:10 -1764.489968 0.0706 MDMin: 113 16:32:11 -1764.489957 0.0759 MDMin: 114 16:32:12 -1764.489946 0.0813 MDMin: 115 16:32:13 -1764.489934 0.0865 MDMin: 116 16:32:15 -1764.489923 0.0907 MDMin: 117 16:32:16 -1764.489912 0.0937 MDMin: 118 16:32:17 -1764.489902 0.0954 MDMin: 119 16:32:18 -1764.489892 0.0954 MDMin: 120 16:32:19 -1764.489881 0.0937 MDMin: 121 16:32:20 -1764.489871 0.0904 MDMin: 122 16:32:20 -1764.489862 0.0858 MDMin: 123 16:32:21 -1764.489853 0.0801 MDMin: 124 16:32:23 -1764.489844 0.0733 MDMin: 125 16:32:23 -1764.489836 0.0663 MDMin: 126 16:32:24 -1764.489828 0.0596 MDMin: 127 16:32:25 -1764.489821 0.0532 MDMin: 128 16:32:26 -1764.489814 0.0467 MDMin: 129 16:32:27 -1764.489808 0.0408 MDMin: 130 16:32:28 -1764.489802 0.0357 MDMin: 131 16:32:29 -1764.489797 0.0313 MDMin: 132 16:32:31 -1764.489792 0.0273 MDMin: 133 16:32:33 -1764.489787 0.0235 MDMin: 134 16:32:33 -1764.489784 0.0205 MDMin: 135 16:32:35 -1764.489780 0.0180 MDMin: 136 16:32:35 -1764.489778 0.0157 MDMin: 137 16:32:36 -1764.489775 0.0154 MDMin: 138 16:32:37 -1764.489774 0.0153 MDMin: 139 16:32:38 -1764.489773 0.0152 MDMin: 140 16:32:39 -1764.489772 0.0151 MDMin: 141 16:32:40 -1764.489772 0.0149 MDMin: 142 16:32:41 -1764.489772 0.0147 MDMin: 143 16:32:42 -1764.489773 0.0146 MDMin: 144 16:32:42 -1764.489774 0.0144 MDMin: 145 16:32:43 -1764.489775 0.0142 MDMin: 146 16:32:44 -1764.489778 0.0140 MDMin: 147 16:32:45 -1764.489780 0.0138 MDMin: 148 16:32:46 -1764.489783 0.0136 MDMin: 149 16:32:47 -1764.489786 0.0134 MDMin: 150 16:32:49 -1764.489790 0.0132 MDMin: 151 16:32:49 -1764.489794 0.0130 MDMin: 152 16:32:50 -1764.489798 0.0129 MDMin: 153 16:32:51 -1764.489802 0.0127 MDMin: 154 16:32:52 -1764.489808 0.0125 MDMin: 155 16:32:53 -1764.489814 0.0123 MDMin: 156 16:32:54 -1764.489819 0.0122 MDMin: 157 16:32:54 -1764.489824 0.0120 MDMin: 158 16:32:54 -1764.489831 0.0118 MDMin: 159 16:32:55 -1764.489839 0.0116 MDMin: 160 16:32:55 -1764.489846 0.0115 MDMin: 161 16:32:57 -1764.489852 0.0113 MDMin: 162 16:32:57 -1764.489859 0.0112 MDMin: 163 16:32:58 -1764.489868 0.0110 MDMin: 164 16:32:59 -1764.489877 0.0108 MDMin: 165 16:33:00 -1764.489883 0.0107 MDMin: 166 16:33:00 -1764.489891 0.0106 MDMin: 167 16:33:00 -1764.489901 0.0104 MDMin: 168 16:33:01 -1764.489912 0.0103 MDMin: 169 16:33:02 -1764.489920 0.0101 MDMin: 170 16:33:03 -1764.489927 0.0100 MDMin: 171 16:33:04 -1764.489936 0.0099 MDMin: 172 16:33:05 -1764.489948 0.0098 MDMin: 173 16:33:05 -1764.489958 0.0096 MDMin: 174 16:33:06 -1764.489966 0.0096 MDMin: 175 16:33:07 -1764.489974 0.0095 MDMin: 176 16:33:08 -1764.489985 0.0093 MDMin: 177 16:33:09 -1764.489997 0.0092 MDMin: 178 16:33:10 -1764.490006 0.0091 MDMin: 179 16:33:11 -1764.490014 0.0090 MDMin: 180 16:33:12 -1764.490024 0.0089 MDMin: 181 16:33:13 -1764.490036 0.0088 MDMin: 182 16:33:14 -1764.490048 0.0087 MDMin: 183 16:33:14 -1764.490055 0.0086 MDMin: 184 16:33:15 -1764.490064 0.0085 MDMin: 185 16:33:16 -1764.490075 0.0084 MDMin: 186 16:33:18 -1764.490087 0.0083 MDMin: 187 16:33:19 -1764.490097 0.0082 MDMin: 188 16:33:20 -1764.490104 0.0082 MDMin: 189 16:33:21 -1764.490114 0.0081 MDMin: 190 16:33:22 -1764.490126 0.0080 MDMin: 191 16:33:22 -1764.490137 0.0079 MDMin: 192 16:33:23 -1764.490145 0.0078 MDMin: 193 16:33:24 -1764.490153 0.0077 MDMin: 194 16:33:24 -1764.490163 0.0077 MDMin: 195 16:33:25 -1764.490175 0.0076 MDMin: 196 16:33:27 -1764.490185 0.0075 MDMin: 197 16:33:28 -1764.490191 0.0074 MDMin: 198 16:33:28 -1764.490200 0.0074 MDMin: 199 16:33:30 -1764.490211 0.0073 MDMin: 200 16:33:31 -1764.490222 0.0072 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.486951 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9101126564939932 Migration Energy: 0.7029367639154316 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:33:34 -2805.336892 1.0047 MDMin: 1 16:33:35 -2805.500952 0.7204 MDMin: 2 16:33:36 -2805.764571 0.3865 MDMin: 3 16:33:37 -2805.875182 1.2316 MDMin: 4 16:33:38 -2805.885104 0.4124 MDMin: 5 16:33:39 -2805.886855 0.3351 MDMin: 6 16:33:40 -2805.888754 0.1365 MDMin: 7 16:33:42 -2805.890246 0.0402 MDMin: 8 16:33:42 -2805.890676 0.0320 MDMin: 9 16:33:43 -2805.890850 0.0256 MDMin: 10 16:33:45 -2805.890992 0.0224 MDMin: 11 16:33:45 -2805.891060 0.0197 MDMin: 12 16:33:46 -2805.891119 0.0176 MDMin: 13 16:33:47 -2805.891166 0.0161 MDMin: 14 16:33:49 -2805.891191 0.0153 MDMin: 15 16:33:50 -2805.891214 0.0145 MDMin: 16 16:33:50 -2805.891243 0.0134 MDMin: 17 16:33:52 -2805.891272 0.0123 MDMin: 18 16:33:52 -2805.891291 0.0116 MDMin: 19 16:33:53 -2805.891305 0.0111 MDMin: 20 16:33:54 -2805.891324 0.0103 MDMin: 21 16:33:55 -2805.891347 0.0095 MDMin: 22 16:33:55 -2805.891362 0.0089 MDMin: 23 16:33:56 -2805.891371 0.0086 MDMin: 24 16:33:57 -2805.891384 0.0081 MDMin: 25 16:33:57 -2805.891403 0.0074 MDMin: 26 16:33:58 -2805.891420 0.0068 MDMin: 27 16:33:59 -2805.891426 0.0066 MDMin: 28 16:34:00 -2805.891434 0.0063 MDMin: 29 16:34:01 -2805.891447 0.0058 MDMin: 30 16:34:02 -2805.891460 0.0057 MDMin: 31 16:34:02 -2805.891466 0.0057 MDMin: 32 16:34:03 -2805.891470 0.0057 MDMin: 33 16:34:04 -2805.891477 0.0057 MDMin: 34 16:34:05 -2805.891488 0.0057 MDMin: 35 16:34:06 -2805.891500 0.0057 MDMin: 36 16:34:07 -2805.891505 0.0057 MDMin: 37 16:34:08 -2805.891506 0.0057 MDMin: 38 16:34:08 -2805.891510 0.0057 MDMin: 39 16:34:08 -2805.891513 0.0057 MDMin: 40 16:34:09 -2805.891516 0.0057 MDMin: 41 16:34:09 -2805.891520 0.0057 MDMin: 42 16:34:10 -2805.891523 0.0057 MDMin: 43 16:34:11 -2805.891524 0.0057 MDMin: 44 16:34:11 -2805.891526 0.0057 MDMin: 45 16:34:12 -2805.891528 0.0057 MDMin: 46 16:34:12 -2805.891529 0.0057 MDMin: 47 16:34:13 -2805.891530 0.0057 MDMin: 48 16:34:14 -2805.891530 0.0057 MDMin: 49 16:34:14 -2805.891531 0.0057 MDMin: 50 16:34:15 -2805.891531 0.0057 MDMin: 51 16:34:15 -2805.891530 0.0057 MDMin: 52 16:34:16 -2805.891530 0.0057 MDMin: 53 16:34:17 -2805.891529 0.0058 MDMin: 54 16:34:18 -2805.891528 0.0058 MDMin: 55 16:34:19 -2805.891526 0.0058 MDMin: 56 16:34:20 -2805.891524 0.0058 MDMin: 57 16:34:20 -2805.891523 0.0058 MDMin: 58 16:34:21 -2805.891521 0.0058 MDMin: 59 16:34:22 -2805.891518 0.0059 MDMin: 60 16:34:22 -2805.891514 0.0059 MDMin: 61 16:34:22 -2805.891512 0.0059 MDMin: 62 16:34:23 -2805.891509 0.0059 MDMin: 63 16:34:23 -2805.891505 0.0060 MDMin: 64 16:34:24 -2805.891500 0.0060 MDMin: 65 16:34:24 -2805.891496 0.0061 MDMin: 66 16:34:25 -2805.891493 0.0061 MDMin: 67 16:34:25 -2805.891489 0.0062 MDMin: 68 16:34:25 -2805.891483 0.0062 MDMin: 69 16:34:26 -2805.891477 0.0063 MDMin: 70 16:34:26 -2805.891473 0.0064 MDMin: 71 16:34:27 -2805.891468 0.0064 MDMin: 72 16:34:27 -2805.891462 0.0065 MDMin: 73 16:34:27 -2805.891455 0.0066 MDMin: 74 16:34:27 -2805.891449 0.0067 MDMin: 75 16:34:28 -2805.891444 0.0068 MDMin: 76 16:34:28 -2805.891438 0.0069 MDMin: 77 16:34:29 -2805.891431 0.0071 MDMin: 78 16:34:29 -2805.891423 0.0072 MDMin: 79 16:34:30 -2805.891416 0.0074 MDMin: 80 16:34:31 -2805.891410 0.0075 MDMin: 81 16:34:31 -2805.891403 0.0077 MDMin: 82 16:34:31 -2805.891394 0.0079 MDMin: 83 16:34:32 -2805.891386 0.0081 MDMin: 84 16:34:32 -2805.891379 0.0083 MDMin: 85 16:34:33 -2805.891371 0.0086 MDMin: 86 16:34:34 -2805.891363 0.0089 MDMin: 87 16:34:35 -2805.891353 0.0092 MDMin: 88 16:34:35 -2805.891345 0.0096 MDMin: 89 16:34:36 -2805.891337 0.0099 MDMin: 90 16:34:36 -2805.891329 0.0103 MDMin: 91 16:34:37 -2805.891319 0.0108 MDMin: 92 16:34:37 -2805.891309 0.0114 MDMin: 93 16:34:38 -2805.891300 0.0120 MDMin: 94 16:34:38 -2805.891291 0.0126 MDMin: 95 16:34:38 -2805.891282 0.0133 MDMin: 96 16:34:39 -2805.891271 0.0142 MDMin: 97 16:34:39 -2805.891260 0.0152 MDMin: 98 16:34:40 -2805.891251 0.0162 MDMin: 99 16:34:40 -2805.891241 0.0173 MDMin: 100 16:34:41 -2805.891231 0.0186 MDMin: 101 16:34:41 -2805.891220 0.0203 MDMin: 102 16:34:42 -2805.891209 0.0221 MDMin: 103 16:34:42 -2805.891199 0.0239 MDMin: 104 16:34:42 -2805.891188 0.0260 MDMin: 105 16:34:43 -2805.891177 0.0277 MDMin: 106 16:34:43 -2805.891165 0.0295 MDMin: 107 16:34:44 -2805.891154 0.0316 MDMin: 108 16:34:44 -2805.891143 0.0337 MDMin: 109 16:34:45 -2805.891132 0.0362 MDMin: 110 16:34:45 -2805.891120 0.0391 MDMin: 111 16:34:45 -2805.891108 0.0422 MDMin: 112 16:34:46 -2805.891097 0.0453 MDMin: 113 16:34:46 -2805.891086 0.0485 MDMin: 114 16:34:46 -2805.891075 0.0518 MDMin: 115 16:34:46 -2805.891063 0.0552 MDMin: 116 16:34:47 -2805.891051 0.0584 MDMin: 117 16:34:47 -2805.891039 0.0613 MDMin: 118 16:34:47 -2805.891028 0.0637 MDMin: 119 16:34:47 -2805.891017 0.0657 MDMin: 120 16:34:48 -2805.891005 0.0671 MDMin: 121 16:34:48 -2805.890994 0.0707 MDMin: 122 16:34:48 -2805.890984 0.0762 MDMin: 123 16:34:48 -2805.890973 0.0814 MDMin: 124 16:34:48 -2805.890962 0.0863 MDMin: 125 16:34:48 -2805.890952 0.0904 MDMin: 126 16:34:49 -2805.890942 0.0933 MDMin: 127 16:34:49 -2805.890933 0.0947 MDMin: 128 16:34:49 -2805.890923 0.0946 MDMin: 129 16:34:49 -2805.890914 0.0928 MDMin: 130 16:34:49 -2805.890906 0.0894 MDMin: 131 16:34:50 -2805.890898 0.0848 MDMin: 132 16:34:50 -2805.890890 0.0792 MDMin: 133 16:34:50 -2805.890883 0.0726 MDMin: 134 16:34:50 -2805.890876 0.0657 MDMin: 135 16:34:50 -2805.890869 0.0591 MDMin: 136 16:34:51 -2805.890864 0.0527 MDMin: 137 16:34:51 -2805.890858 0.0465 MDMin: 138 16:34:51 -2805.890853 0.0407 MDMin: 139 16:34:51 -2805.890849 0.0357 MDMin: 140 16:34:51 -2805.890845 0.0313 MDMin: 141 16:34:51 -2805.890841 0.0274 MDMin: 142 16:34:52 -2805.890838 0.0238 MDMin: 143 16:34:52 -2805.890835 0.0207 MDMin: 144 16:34:52 -2805.890833 0.0182 MDMin: 145 16:34:52 -2805.890832 0.0160 MDMin: 146 16:34:52 -2805.890831 0.0153 MDMin: 147 16:34:53 -2805.890830 0.0152 MDMin: 148 16:34:53 -2805.890830 0.0152 MDMin: 149 16:34:53 -2805.890830 0.0150 MDMin: 150 16:34:53 -2805.890831 0.0149 MDMin: 151 16:34:53 -2805.890832 0.0147 MDMin: 152 16:34:53 -2805.890833 0.0146 MDMin: 153 16:34:54 -2805.890835 0.0144 MDMin: 154 16:34:54 -2805.890837 0.0142 MDMin: 155 16:34:54 -2805.890840 0.0141 MDMin: 156 16:34:54 -2805.890843 0.0139 MDMin: 157 16:34:54 -2805.890846 0.0137 MDMin: 158 16:34:54 -2805.890850 0.0135 MDMin: 159 16:34:55 -2805.890854 0.0133 MDMin: 160 16:34:55 -2805.890859 0.0131 MDMin: 161 16:34:55 -2805.890863 0.0130 MDMin: 162 16:34:55 -2805.890868 0.0128 MDMin: 163 16:34:55 -2805.890873 0.0126 MDMin: 164 16:34:56 -2805.890879 0.0124 MDMin: 165 16:34:56 -2805.890885 0.0123 MDMin: 166 16:34:56 -2805.890891 0.0121 MDMin: 167 16:34:56 -2805.890897 0.0120 MDMin: 168 16:34:56 -2805.890904 0.0118 MDMin: 169 16:34:57 -2805.890911 0.0116 MDMin: 170 16:34:57 -2805.890918 0.0115 MDMin: 171 16:34:57 -2805.890925 0.0113 MDMin: 172 16:34:57 -2805.890933 0.0112 MDMin: 173 16:34:57 -2805.890941 0.0110 MDMin: 174 16:34:57 -2805.890949 0.0109 MDMin: 175 16:34:57 -2805.890956 0.0107 MDMin: 176 16:34:58 -2805.890965 0.0106 MDMin: 177 16:34:58 -2805.890974 0.0104 MDMin: 178 16:34:58 -2805.890982 0.0103 MDMin: 179 16:34:58 -2805.890990 0.0102 MDMin: 180 16:34:59 -2805.890999 0.0101 MDMin: 181 16:34:59 -2805.891009 0.0099 MDMin: 182 16:34:59 -2805.891018 0.0098 MDMin: 183 16:34:59 -2805.891026 0.0097 MDMin: 184 16:34:59 -2805.891035 0.0096 MDMin: 185 16:35:00 -2805.891045 0.0094 MDMin: 186 16:35:00 -2805.891056 0.0093 MDMin: 187 16:35:00 -2805.891064 0.0092 MDMin: 188 16:35:00 -2805.891072 0.0091 MDMin: 189 16:35:00 -2805.891082 0.0090 MDMin: 190 16:35:00 -2805.891093 0.0089 MDMin: 191 16:35:01 -2805.891103 0.0088 MDMin: 192 16:35:01 -2805.891111 0.0087 MDMin: 193 16:35:01 -2805.891120 0.0086 MDMin: 194 16:35:01 -2805.891131 0.0085 MDMin: 195 16:35:01 -2805.891142 0.0084 MDMin: 196 16:35:01 -2805.891151 0.0083 MDMin: 197 16:35:02 -2805.891159 0.0082 MDMin: 198 16:35:02 -2805.891168 0.0081 MDMin: 199 16:35:02 -2805.891179 0.0080 MDMin: 200 16:35:02 -2805.891189 0.0079 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2805.888946 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9096283702697292 Migration Energy: 0.7014255566095926 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7072375160845468, 1.9110464388156743] [6, 0.7029367639154316, 1.9101126564939932] [7, 0.7014255566095926, 1.9096283702697292] [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: [0.7072375160845468, 0.7029367639154316] Fitting Results: (array([0.69702914, 1.27604735]), 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: [0.7029367639154316, 0.7014255566095926] Fitting Results: (array([0.69885531, 0.88159312]), 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: [0.7072375160845468, 0.7029367639154316, 0.7014255566095926] Fitting Results: (array([0.69784781, 1.16155149]), array([1.2935105e-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: [1.9110464388156743, 1.9101126564939932] Fitting Results: (array([1.90882999, 0.27705629]), 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: [1.9101126564939932, 1.9096283702697292] Fitting Results: (array([1.9088047 , 0.28251809]), 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: [1.9110464388156743, 1.9101126564939932, 1.9096283702697292] Fitting Results: (array([1.90881865, 0.27864166]), array([2.47998044e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6988553142626538, 0.001007506259388724] Vacancy Formation Energy: [1.9088047023607448, 1.3950407714125035e-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" 0.6988553142626538 "source-unit" "eV" "source-std-uncert-value" 0.001007506259388724 } "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" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } } { "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" 1.9088047023607448 "source-unit" "eV" "source-std-uncert-value" 1.3950407714125035e-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" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.20000000035767 "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" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } } ]