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: Ca EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 fcc [5.6709064245224] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 15:53:42 -365.697572 0.3202 MDMin: 1 15:53:42 -365.710603 0.2938 MDMin: 2 15:53:43 -365.740826 0.2196 MDMin: 3 15:53:43 -365.768536 0.1270 MDMin: 4 15:53:44 -365.781475 0.0631 MDMin: 5 15:53:44 -365.783584 0.0239 MDMin: 6 15:53:45 -365.784016 0.0183 MDMin: 7 15:53:45 -365.784278 0.0140 MDMin: 8 15:53:46 -365.784375 0.0110 MDMin: 9 15:53:47 -365.784475 0.0110 MDMin: 10 15:53:47 -365.784616 0.0099 MDMin: 11 15:53:47 -365.784635 0.0116 MDMin: 12 15:53:48 -365.784741 0.0094 MDMin: 13 15:53:48 -365.784789 0.0083 MDMin: 14 15:53:49 -365.784815 0.0080 MDMin: 15 15:53:49 -365.784850 0.0080 MDMin: 16 15:53:50 -365.784864 0.0077 MDMin: 17 15:53:50 -365.784895 0.0076 MDMin: 18 15:53:51 -365.784901 0.0074 MDMin: 19 15:53:52 -365.784925 0.0050 MDMin: 20 15:53:52 -365.784905 0.0099 MDMin: 21 15:53:53 -365.784948 0.0057 MDMin: 22 15:53:54 -365.784950 0.0100 MDMin: 23 15:53:54 -365.784983 0.0061 MDMin: 24 15:53:55 -365.784985 0.0094 MDMin: 25 15:53:56 -365.785008 0.0066 MDMin: 26 15:53:56 -365.785013 0.0081 MDMin: 27 15:53:57 -365.785026 0.0064 MDMin: 28 15:53:57 -365.785030 0.0073 MDMin: 29 15:53:58 -365.785039 0.0063 MDMin: 30 15:53:58 -365.785037 0.0072 MDMin: 31 15:53:59 -365.785045 0.0063 MDMin: 32 15:54:00 -365.785049 0.0070 MDMin: 33 15:54:01 -365.785055 0.0063 MDMin: 34 15:54:01 -365.785053 0.0068 MDMin: 35 15:54:02 -365.785057 0.0062 MDMin: 36 15:54:04 -365.785063 0.0068 MDMin: 37 15:54:05 -365.785066 0.0054 MDMin: 38 15:54:06 -365.785064 0.0068 MDMin: 39 15:54:06 -365.785069 0.0055 MDMin: 40 15:54:07 -365.785067 0.0065 MDMin: 41 15:54:07 -365.785072 0.0058 MDMin: 42 15:54:08 -365.785066 0.0074 MDMin: 43 15:54:09 -365.785070 0.0066 MDMin: 44 15:54:10 -365.785078 0.0053 MDMin: 45 15:54:10 -365.785068 0.0088 MDMin: 46 15:54:11 -365.785074 0.0079 MDMin: 47 15:54:13 -365.785086 0.0059 MDMin: 48 15:54:14 -365.785085 0.0084 MDMin: 49 15:54:14 -365.785090 0.0076 MDMin: 50 15:54:15 -365.785101 0.0057 MDMin: 51 15:54:15 -365.785094 0.0086 MDMin: 52 15:54:16 -365.785099 0.0077 MDMin: 53 15:54:17 -365.785110 0.0058 MDMin: 54 15:54:17 -365.785106 0.0085 MDMin: 55 15:54:18 -365.785111 0.0077 MDMin: 56 15:54:20 -365.785121 0.0058 MDMin: 57 15:54:20 -365.785117 0.0086 MDMin: 58 15:54:22 -365.785122 0.0077 MDMin: 59 15:54:23 -365.785133 0.0058 MDMin: 60 15:54:24 -365.785125 0.0086 MDMin: 61 15:54:25 -365.785130 0.0077 MDMin: 62 15:54:25 -365.785141 0.0058 MDMin: 63 15:54:25 -365.785138 0.0086 MDMin: 64 15:54:25 -365.785143 0.0077 MDMin: 65 15:54:26 -365.785153 0.0058 MDMin: 66 15:54:27 -365.785143 0.0086 MDMin: 67 15:54:28 -365.785148 0.0077 MDMin: 68 15:54:29 -365.785158 0.0058 MDMin: 69 15:54:30 -365.785157 0.0086 MDMin: 70 15:54:31 -365.785162 0.0078 MDMin: 71 15:54:31 -365.785172 0.0058 MDMin: 72 15:54:32 -365.785160 0.0086 MDMin: 73 15:54:33 -365.785164 0.0078 MDMin: 74 15:54:34 -365.785174 0.0058 MDMin: 75 15:54:35 -365.785174 0.0086 MDMin: 76 15:54:36 -365.785179 0.0078 MDMin: 77 15:54:37 -365.785188 0.0056 MDMin: 78 15:54:39 -365.785187 0.0061 MDMin: 79 15:54:41 -365.785188 0.0057 MDMin: 80 15:54:41 -365.785188 0.0060 MDMin: 81 15:54:42 -365.785188 0.0058 MDMin: 82 15:54:43 -365.785188 0.0060 MDMin: 83 15:54:44 -365.785188 0.0058 MDMin: 84 15:54:45 -365.785189 0.0059 MDMin: 85 15:54:45 -365.785188 0.0058 MDMin: 86 15:54:46 -365.785189 0.0055 MDMin: 87 15:54:47 -365.785182 0.0073 MDMin: 88 15:54:47 -365.785185 0.0065 MDMin: 89 15:54:48 -365.785191 0.0062 MDMin: 90 15:54:49 -365.785191 0.0056 MDMin: 91 15:54:50 -365.785191 0.0061 MDMin: 92 15:54:50 -365.785191 0.0057 MDMin: 93 15:54:51 -365.785191 0.0060 MDMin: 94 15:54:52 -365.785192 0.0057 MDMin: 95 15:54:53 -365.785191 0.0059 MDMin: 96 15:54:53 -365.785192 0.0058 MDMin: 97 15:54:54 -365.785191 0.0059 MDMin: 98 15:54:55 -365.785192 0.0058 MDMin: 99 15:54:56 -365.785191 0.0058 MDMin: 100 15:54:57 -365.785192 0.0058 MDMin: 101 15:54:58 -365.785191 0.0058 MDMin: 102 15:55:00 -365.785192 0.0058 MDMin: 103 15:55:01 -365.785191 0.0058 MDMin: 104 15:55:03 -365.785192 0.0058 MDMin: 105 15:55:03 -365.785191 0.0058 MDMin: 106 15:55:04 -365.785192 0.0058 MDMin: 107 15:55:05 -365.785191 0.0058 MDMin: 108 15:55:06 -365.785192 0.0054 MDMin: 109 15:55:07 -365.785186 0.0073 MDMin: 110 15:55:08 -365.785189 0.0066 MDMin: 111 15:55:09 -365.785195 0.0051 MDMin: 112 15:55:11 -365.785177 0.0091 MDMin: 113 15:55:12 -365.785182 0.0082 MDMin: 114 15:55:13 -365.785192 0.0059 MDMin: 115 15:55:14 -365.785196 0.0036 MDMin: 116 15:55:15 -365.785153 0.0116 MDMin: 117 15:55:16 -365.785161 0.0104 MDMin: 118 15:55:18 -365.785179 0.0072 MDMin: 119 15:55:18 -365.785191 0.0040 MDMin: 120 15:55:20 -365.785177 0.0115 MDMin: 121 15:55:21 -365.785185 0.0104 MDMin: 122 15:55:23 -365.785201 0.0072 MDMin: 123 15:55:23 -365.785211 0.0040 MDMin: 124 15:55:23 -365.785174 0.0116 MDMin: 125 15:55:24 -365.785182 0.0105 MDMin: 126 15:55:25 -365.785199 0.0072 MDMin: 127 15:55:26 -365.785210 0.0040 MDMin: 128 15:55:26 -365.785191 0.0116 MDMin: 129 15:55:28 -365.785198 0.0104 MDMin: 130 15:55:28 -365.785215 0.0072 MDMin: 131 15:55:29 -365.785225 0.0040 MDMin: 132 15:55:30 -365.785190 0.0116 MDMin: 133 15:55:30 -365.785197 0.0105 MDMin: 134 15:55:31 -365.785213 0.0072 MDMin: 135 15:55:31 -365.785224 0.0040 MDMin: 136 15:55:32 -365.785201 0.0116 MDMin: 137 15:55:33 -365.785208 0.0105 MDMin: 138 15:55:34 -365.785224 0.0072 MDMin: 139 15:55:35 -365.785233 0.0040 MDMin: 140 15:55:36 -365.785200 0.0116 MDMin: 141 15:55:37 -365.785208 0.0105 MDMin: 142 15:55:38 -365.785224 0.0072 MDMin: 143 15:55:39 -365.785233 0.0040 MDMin: 144 15:55:39 -365.785207 0.0116 MDMin: 145 15:55:40 -365.785214 0.0105 MDMin: 146 15:55:41 -365.785230 0.0072 MDMin: 147 15:55:42 -365.785239 0.0040 MDMin: 148 15:55:43 -365.785207 0.0116 MDMin: 149 15:55:44 -365.785215 0.0105 MDMin: 150 15:55:45 -365.785230 0.0072 MDMin: 151 15:55:46 -365.785239 0.0040 MDMin: 152 15:55:47 -365.785210 0.0116 MDMin: 153 15:55:48 -365.785217 0.0105 MDMin: 154 15:55:49 -365.785233 0.0072 MDMin: 155 15:55:50 -365.785241 0.0040 MDMin: 156 15:55:51 -365.785211 0.0116 MDMin: 157 15:55:52 -365.785218 0.0104 MDMin: 158 15:55:53 -365.785234 0.0072 MDMin: 159 15:55:54 -365.785242 0.0040 MDMin: 160 15:55:55 -365.785210 0.0116 MDMin: 161 15:55:55 -365.785217 0.0104 MDMin: 162 15:55:56 -365.785233 0.0072 MDMin: 163 15:55:57 -365.785241 0.0040 MDMin: 164 15:55:58 -365.785212 0.0116 MDMin: 165 15:55:59 -365.785218 0.0104 MDMin: 166 15:55:59 -365.785234 0.0072 MDMin: 167 15:56:00 -365.785242 0.0040 MDMin: 168 15:56:01 -365.785208 0.0116 MDMin: 169 15:56:02 -365.785215 0.0104 MDMin: 170 15:56:02 -365.785230 0.0072 MDMin: 171 15:56:03 -365.785238 0.0040 MDMin: 172 15:56:04 -365.785210 0.0116 MDMin: 173 15:56:05 -365.785216 0.0104 MDMin: 174 15:56:06 -365.785232 0.0072 MDMin: 175 15:56:07 -365.785239 0.0040 MDMin: 176 15:56:07 -365.785204 0.0116 MDMin: 177 15:56:09 -365.785211 0.0104 MDMin: 178 15:56:09 -365.785226 0.0072 MDMin: 179 15:56:09 -365.785233 0.0040 MDMin: 180 15:56:10 -365.785205 0.0116 MDMin: 181 15:56:11 -365.785212 0.0104 MDMin: 182 15:56:12 -365.785227 0.0072 MDMin: 183 15:56:12 -365.785235 0.0040 MDMin: 184 15:56:13 -365.785198 0.0116 MDMin: 185 15:56:14 -365.785204 0.0104 MDMin: 186 15:56:15 -365.785219 0.0072 MDMin: 187 15:56:16 -365.785226 0.0039 MDMin: 188 15:56:17 -365.785199 0.0116 MDMin: 189 15:56:17 -365.785206 0.0104 MDMin: 190 15:56:18 -365.785221 0.0072 MDMin: 191 15:56:19 -365.785228 0.0039 MDMin: 192 15:56:21 -365.785190 0.0116 MDMin: 193 15:56:22 -365.785197 0.0104 MDMin: 194 15:56:23 -365.785211 0.0072 MDMin: 195 15:56:24 -365.785218 0.0039 MDMin: 196 15:56:24 -365.785192 0.0116 MDMin: 197 15:56:25 -365.785199 0.0104 MDMin: 198 15:56:26 -365.785213 0.0072 MDMin: 199 15:56:27 -365.785220 0.0039 MDMin: 200 15:56:27 -365.785181 0.0116 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 365.771431 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7732485673931819 Migration Energy: 0.824628050245451 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:56:34 -717.220215 0.3203 MDMin: 1 15:56:34 -717.233284 0.2939 MDMin: 2 15:56:35 -717.263572 0.2196 MDMin: 3 15:56:37 -717.291404 0.1272 MDMin: 4 15:56:38 -717.304483 0.0622 MDMin: 5 15:56:38 -717.306889 0.0237 MDMin: 6 15:56:39 -717.307289 0.0191 MDMin: 7 15:56:40 -717.307574 0.0150 MDMin: 8 15:56:40 -717.307656 0.0109 MDMin: 9 15:56:41 -717.307766 0.0108 MDMin: 10 15:56:43 -717.307901 0.0093 MDMin: 11 15:56:44 -717.307919 0.0115 MDMin: 12 15:56:45 -717.308019 0.0043 MDMin: 13 15:56:46 -717.308001 0.0113 MDMin: 14 15:56:47 -717.308083 0.0050 MDMin: 15 15:56:47 -717.308101 0.0023 MDMin: 16 15:56:49 -717.308073 0.0120 MDMin: 17 15:56:51 -717.308146 0.0049 MDMin: 18 15:56:53 -717.308166 0.0027 MDMin: 19 15:56:54 -717.308139 0.0120 MDMin: 20 15:56:54 -717.308185 0.0060 MDMin: 21 15:56:56 -717.308208 0.0029 MDMin: 22 15:56:57 -717.308201 0.0121 MDMin: 23 15:56:58 -717.308232 0.0080 MDMin: 24 15:56:59 -717.308259 0.0041 MDMin: 25 15:56:59 -717.308249 0.0113 MDMin: 26 15:57:00 -717.308261 0.0097 MDMin: 27 15:57:01 -717.308282 0.0062 MDMin: 28 15:57:02 -717.308298 0.0035 MDMin: 29 15:57:03 -717.308278 0.0115 MDMin: 30 15:57:04 -717.308287 0.0103 MDMin: 31 15:57:05 -717.308309 0.0071 MDMin: 32 15:57:06 -717.308328 0.0041 MDMin: 33 15:57:07 -717.308314 0.0112 MDMin: 34 15:57:08 -717.308322 0.0101 MDMin: 35 15:57:09 -717.308341 0.0070 MDMin: 36 15:57:10 -717.308358 0.0040 MDMin: 37 15:57:12 -717.308341 0.0113 MDMin: 38 15:57:13 -717.308350 0.0102 MDMin: 39 15:57:14 -717.308369 0.0070 MDMin: 40 15:57:15 -717.308386 0.0041 MDMin: 41 15:57:17 -717.308364 0.0113 MDMin: 42 15:57:17 -717.308372 0.0102 MDMin: 43 15:57:18 -717.308390 0.0071 MDMin: 44 15:57:19 -717.308406 0.0040 MDMin: 45 15:57:19 -717.308391 0.0114 MDMin: 46 15:57:21 -717.308399 0.0102 MDMin: 47 15:57:21 -717.308418 0.0071 MDMin: 48 15:57:22 -717.308433 0.0040 MDMin: 49 15:57:23 -717.308405 0.0114 MDMin: 50 15:57:24 -717.308413 0.0103 MDMin: 51 15:57:24 -717.308431 0.0071 MDMin: 52 15:57:25 -717.308445 0.0040 MDMin: 53 15:57:26 -717.308432 0.0115 MDMin: 54 15:57:27 -717.308440 0.0103 MDMin: 55 15:57:28 -717.308458 0.0072 MDMin: 56 15:57:30 -717.308472 0.0040 MDMin: 57 15:57:31 -717.308440 0.0115 MDMin: 58 15:57:32 -717.308447 0.0103 MDMin: 59 15:57:32 -717.308465 0.0072 MDMin: 60 15:57:33 -717.308478 0.0040 MDMin: 61 15:57:34 -717.308466 0.0115 MDMin: 62 15:57:35 -717.308474 0.0104 MDMin: 63 15:57:35 -717.308491 0.0072 MDMin: 64 15:57:36 -717.308504 0.0040 MDMin: 65 15:57:37 -717.308467 0.0115 MDMin: 66 15:57:38 -717.308474 0.0104 MDMin: 67 15:57:38 -717.308492 0.0072 MDMin: 68 15:57:39 -717.308504 0.0040 MDMin: 69 15:57:40 -717.308492 0.0021 MDMin: 70 15:57:41 -717.308427 0.0125 MDMin: 71 15:57:41 -717.308436 0.0113 MDMin: 72 15:57:42 -717.308456 0.0079 MDMin: 73 15:57:43 -717.308472 0.0041 MDMin: 74 15:57:44 -717.308465 0.0024 MDMin: 75 15:57:45 -717.308421 0.0126 MDMin: 76 15:57:46 -717.308429 0.0114 MDMin: 77 15:57:46 -717.308449 0.0080 MDMin: 78 15:57:47 -717.308464 0.0040 MDMin: 79 15:57:48 -717.308456 0.0023 MDMin: 80 15:57:49 -717.308402 0.0126 MDMin: 81 15:57:50 -717.308410 0.0114 MDMin: 82 15:57:51 -717.308430 0.0080 MDMin: 83 15:57:51 -717.308446 0.0040 MDMin: 84 15:57:51 -717.308439 0.0023 MDMin: 85 15:57:52 -717.308392 0.0126 MDMin: 86 15:57:53 -717.308401 0.0114 MDMin: 87 15:57:54 -717.308420 0.0080 MDMin: 88 15:57:55 -717.308435 0.0040 MDMin: 89 15:57:56 -717.308428 0.0023 MDMin: 90 15:57:56 -717.308380 0.0126 MDMin: 91 15:57:57 -717.308389 0.0114 MDMin: 92 15:57:57 -717.308408 0.0080 MDMin: 93 15:57:59 -717.308424 0.0040 MDMin: 94 15:57:59 -717.308417 0.0024 MDMin: 95 15:57:59 -717.308367 0.0126 MDMin: 96 15:58:00 -717.308376 0.0114 MDMin: 97 15:58:00 -717.308395 0.0080 MDMin: 98 15:58:01 -717.308410 0.0040 MDMin: 99 15:58:01 -717.308403 0.0023 MDMin: 100 15:58:02 -717.308359 0.0126 MDMin: 101 15:58:03 -717.308368 0.0114 MDMin: 102 15:58:04 -717.308387 0.0080 MDMin: 103 15:58:04 -717.308403 0.0040 MDMin: 104 15:58:05 -717.308396 0.0024 MDMin: 105 15:58:06 -717.308344 0.0126 MDMin: 106 15:58:07 -717.308352 0.0114 MDMin: 107 15:58:08 -717.308371 0.0080 MDMin: 108 15:58:09 -717.308387 0.0040 MDMin: 109 15:58:10 -717.308379 0.0024 MDMin: 110 15:58:11 -717.308338 0.0126 MDMin: 111 15:58:12 -717.308346 0.0114 MDMin: 112 15:58:13 -717.308366 0.0080 MDMin: 113 15:58:13 -717.308381 0.0040 MDMin: 114 15:58:14 -717.308374 0.0024 MDMin: 115 15:58:15 -717.308320 0.0126 MDMin: 116 15:58:16 -717.308328 0.0114 MDMin: 117 15:58:17 -717.308347 0.0080 MDMin: 118 15:58:17 -717.308363 0.0040 MDMin: 119 15:58:18 -717.308355 0.0024 MDMin: 120 15:58:19 -717.308316 0.0125 MDMin: 121 15:58:20 -717.308324 0.0113 MDMin: 122 15:58:21 -717.308343 0.0080 MDMin: 123 15:58:21 -717.308358 0.0040 MDMin: 124 15:58:22 -717.308351 0.0024 MDMin: 125 15:58:23 -717.308295 0.0125 MDMin: 126 15:58:24 -717.308303 0.0113 MDMin: 127 15:58:24 -717.308323 0.0080 MDMin: 128 15:58:25 -717.308338 0.0040 MDMin: 129 15:58:26 -717.308330 0.0024 MDMin: 130 15:58:27 -717.308292 0.0125 MDMin: 131 15:58:27 -717.308300 0.0113 MDMin: 132 15:58:28 -717.308319 0.0080 MDMin: 133 15:58:29 -717.308334 0.0040 MDMin: 134 15:58:29 -717.308327 0.0024 MDMin: 135 15:58:30 -717.308270 0.0125 MDMin: 136 15:58:30 -717.308278 0.0113 MDMin: 137 15:58:31 -717.308297 0.0080 MDMin: 138 15:58:31 -717.308312 0.0040 MDMin: 139 15:58:32 -717.308304 0.0023 MDMin: 140 15:58:33 -717.308267 0.0125 MDMin: 141 15:58:33 -717.308275 0.0113 MDMin: 142 15:58:34 -717.308294 0.0080 MDMin: 143 15:58:36 -717.308309 0.0040 MDMin: 144 15:58:36 -717.308302 0.0024 MDMin: 145 15:58:37 -717.308244 0.0125 MDMin: 146 15:58:38 -717.308252 0.0113 MDMin: 147 15:58:38 -717.308271 0.0080 MDMin: 148 15:58:39 -717.308285 0.0040 MDMin: 149 15:58:39 -717.308278 0.0023 MDMin: 150 15:58:39 -717.308242 0.0125 MDMin: 151 15:58:39 -717.308250 0.0113 MDMin: 152 15:58:39 -717.308269 0.0080 MDMin: 153 15:58:40 -717.308283 0.0040 MDMin: 154 15:58:40 -717.308276 0.0023 MDMin: 155 15:58:41 -717.308217 0.0125 MDMin: 156 15:58:42 -717.308225 0.0113 MDMin: 157 15:58:43 -717.308244 0.0080 MDMin: 158 15:58:44 -717.308259 0.0040 MDMin: 159 15:58:45 -717.308251 0.0023 MDMin: 160 15:58:46 -717.308215 0.0125 MDMin: 161 15:58:47 -717.308223 0.0113 MDMin: 162 15:58:48 -717.308242 0.0079 MDMin: 163 15:58:49 -717.308257 0.0040 MDMin: 164 15:58:50 -717.308249 0.0023 MDMin: 165 15:58:51 -717.308190 0.0125 MDMin: 166 15:58:52 -717.308198 0.0113 MDMin: 167 15:58:53 -717.308217 0.0079 MDMin: 168 15:58:53 -717.308232 0.0040 MDMin: 169 15:58:54 -717.308224 0.0023 MDMin: 170 15:58:55 -717.308189 0.0124 MDMin: 171 15:58:55 -717.308197 0.0113 MDMin: 172 15:58:56 -717.308216 0.0079 MDMin: 173 15:58:57 -717.308230 0.0039 MDMin: 174 15:58:58 -717.308223 0.0023 MDMin: 175 15:58:58 -717.308163 0.0124 MDMin: 176 15:58:59 -717.308171 0.0112 MDMin: 177 15:59:00 -717.308190 0.0079 MDMin: 178 15:59:01 -717.308204 0.0039 MDMin: 179 15:59:02 -717.308197 0.0023 MDMin: 180 15:59:03 -717.308162 0.0124 MDMin: 181 15:59:04 -717.308170 0.0112 MDMin: 182 15:59:04 -717.308189 0.0079 MDMin: 183 15:59:05 -717.308204 0.0039 MDMin: 184 15:59:05 -717.308196 0.0023 MDMin: 185 15:59:06 -717.308136 0.0124 MDMin: 186 15:59:07 -717.308144 0.0112 MDMin: 187 15:59:08 -717.308163 0.0079 MDMin: 188 15:59:09 -717.308178 0.0039 MDMin: 189 15:59:10 -717.308170 0.0023 MDMin: 190 15:59:11 -717.308136 0.0124 MDMin: 191 15:59:12 -717.308144 0.0112 MDMin: 192 15:59:13 -717.308163 0.0079 MDMin: 193 15:59:13 -717.308177 0.0039 MDMin: 194 15:59:14 -717.308169 0.0023 MDMin: 195 15:59:15 -717.308110 0.0124 MDMin: 196 15:59:16 -717.308118 0.0112 MDMin: 197 15:59:16 -717.308136 0.0079 MDMin: 198 15:59:16 -717.308151 0.0039 MDMin: 199 15:59:16 -717.308143 0.0023 MDMin: 200 15:59:17 -717.308110 0.0124 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 717.294461 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7730457571965417 Migration Energy: 0.8238057791298843 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:59:21 -1241.621828 0.3203 MDMin: 1 15:59:21 -1241.634900 0.2939 MDMin: 2 15:59:22 -1241.665188 0.2195 MDMin: 3 15:59:23 -1241.693020 0.1272 MDMin: 4 15:59:24 -1241.706171 0.0623 MDMin: 5 15:59:24 -1241.708833 0.0234 MDMin: 6 15:59:25 -1241.709381 0.0185 MDMin: 7 15:59:26 -1241.709582 0.0131 MDMin: 8 15:59:27 -1241.709748 0.0082 MDMin: 9 15:59:28 -1241.709787 0.0118 MDMin: 10 15:59:30 -1241.709926 0.0055 MDMin: 11 15:59:31 -1241.709924 0.0111 MDMin: 12 15:59:32 -1241.710003 0.0049 MDMin: 13 15:59:33 -1241.710025 0.0025 MDMin: 14 15:59:34 -1241.710005 0.0120 MDMin: 15 15:59:35 -1241.710068 0.0053 MDMin: 16 15:59:35 -1241.710096 0.0029 MDMin: 17 15:59:36 -1241.710076 0.0120 MDMin: 18 15:59:37 -1241.710125 0.0057 MDMin: 19 15:59:38 -1241.710150 0.0027 MDMin: 20 15:59:38 -1241.710144 0.0121 MDMin: 21 15:59:39 -1241.710182 0.0072 MDMin: 22 15:59:39 -1241.710211 0.0035 MDMin: 23 15:59:40 -1241.710193 0.0117 MDMin: 24 15:59:41 -1241.710213 0.0090 MDMin: 25 15:59:43 -1241.710238 0.0053 MDMin: 26 15:59:44 -1241.710251 0.0026 MDMin: 27 15:59:45 -1241.710230 0.0120 MDMin: 28 15:59:47 -1241.710249 0.0096 MDMin: 29 15:59:49 -1241.710275 0.0057 MDMin: 30 15:59:49 -1241.710291 0.0030 MDMin: 31 15:59:50 -1241.710262 0.0119 MDMin: 32 15:59:51 -1241.710274 0.0104 MDMin: 33 15:59:53 -1241.710296 0.0069 MDMin: 34 15:59:54 -1241.710314 0.0037 MDMin: 35 15:59:55 -1241.710313 0.0020 MDMin: 36 15:59:55 -1241.710268 0.0124 MDMin: 37 15:59:56 -1241.710286 0.0101 MDMin: 38 15:59:58 -1241.710312 0.0060 MDMin: 39 15:59:59 -1241.710328 0.0033 MDMin: 40 16:00:00 -1241.710322 0.0018 MDMin: 41 16:00:01 -1241.710266 0.0125 MDMin: 42 16:00:02 -1241.710283 0.0102 MDMin: 43 16:00:03 -1241.710308 0.0061 MDMin: 44 16:00:04 -1241.710323 0.0033 MDMin: 45 16:00:06 -1241.710315 0.0018 MDMin: 46 16:00:07 -1241.710281 0.0125 MDMin: 47 16:00:08 -1241.710297 0.0105 MDMin: 48 16:00:09 -1241.710322 0.0065 MDMin: 49 16:00:11 -1241.710338 0.0035 MDMin: 50 16:00:11 -1241.710331 0.0121 MDMin: 51 16:00:13 -1241.710340 0.0109 MDMin: 52 16:00:14 -1241.710359 0.0076 MDMin: 53 16:00:14 -1241.710376 0.0039 MDMin: 54 16:00:15 -1241.710366 0.0116 MDMin: 55 16:00:17 -1241.710374 0.0105 MDMin: 56 16:00:17 -1241.710393 0.0073 MDMin: 57 16:00:18 -1241.710408 0.0040 MDMin: 58 16:00:19 -1241.710386 0.0115 MDMin: 59 16:00:20 -1241.710394 0.0104 MDMin: 60 16:00:21 -1241.710412 0.0072 MDMin: 61 16:00:22 -1241.710426 0.0040 MDMin: 62 16:00:23 -1241.710414 0.0115 MDMin: 63 16:00:26 -1241.710422 0.0104 MDMin: 64 16:00:26 -1241.710441 0.0072 MDMin: 65 16:00:27 -1241.710455 0.0040 MDMin: 66 16:00:28 -1241.710425 0.0115 MDMin: 67 16:00:28 -1241.710433 0.0104 MDMin: 68 16:00:29 -1241.710450 0.0072 MDMin: 69 16:00:31 -1241.710463 0.0040 MDMin: 70 16:00:32 -1241.710452 0.0115 MDMin: 71 16:00:33 -1241.710460 0.0104 MDMin: 72 16:00:34 -1241.710478 0.0072 MDMin: 73 16:00:35 -1241.710491 0.0040 MDMin: 74 16:00:36 -1241.710455 0.0115 MDMin: 75 16:00:37 -1241.710462 0.0104 MDMin: 76 16:00:38 -1241.710479 0.0072 MDMin: 77 16:00:39 -1241.710491 0.0040 MDMin: 78 16:00:39 -1241.710479 0.0021 MDMin: 79 16:00:40 -1241.710416 0.0125 MDMin: 80 16:00:41 -1241.710424 0.0113 MDMin: 81 16:00:43 -1241.710444 0.0079 MDMin: 82 16:00:44 -1241.710460 0.0041 MDMin: 83 16:00:45 -1241.710454 0.0024 MDMin: 84 16:00:45 -1241.710409 0.0125 MDMin: 85 16:00:46 -1241.710417 0.0113 MDMin: 86 16:00:47 -1241.710436 0.0080 MDMin: 87 16:00:48 -1241.710451 0.0040 MDMin: 88 16:00:49 -1241.710443 0.0023 MDMin: 89 16:00:49 -1241.710391 0.0126 MDMin: 90 16:00:51 -1241.710399 0.0114 MDMin: 91 16:00:51 -1241.710419 0.0080 MDMin: 92 16:00:52 -1241.710434 0.0040 MDMin: 93 16:00:53 -1241.710427 0.0024 MDMin: 94 16:00:53 -1241.710378 0.0126 MDMin: 95 16:00:54 -1241.710386 0.0114 MDMin: 96 16:00:54 -1241.710406 0.0080 MDMin: 97 16:00:55 -1241.710421 0.0040 MDMin: 98 16:00:55 -1241.710413 0.0024 MDMin: 99 16:00:56 -1241.710367 0.0126 MDMin: 100 16:00:57 -1241.710376 0.0114 MDMin: 101 16:00:58 -1241.710395 0.0080 MDMin: 102 16:00:58 -1241.710411 0.0040 MDMin: 103 16:00:59 -1241.710404 0.0024 MDMin: 104 16:00:59 -1241.710350 0.0126 MDMin: 105 16:01:00 -1241.710359 0.0114 MDMin: 106 16:01:00 -1241.710378 0.0080 MDMin: 107 16:01:01 -1241.710393 0.0040 MDMin: 108 16:01:02 -1241.710385 0.0024 MDMin: 109 16:01:02 -1241.710344 0.0126 MDMin: 110 16:01:03 -1241.710353 0.0114 MDMin: 111 16:01:04 -1241.710372 0.0080 MDMin: 112 16:01:04 -1241.710388 0.0040 MDMin: 113 16:01:05 -1241.710380 0.0024 MDMin: 114 16:01:06 -1241.710324 0.0126 MDMin: 115 16:01:07 -1241.710332 0.0114 MDMin: 116 16:01:08 -1241.710351 0.0080 MDMin: 117 16:01:08 -1241.710366 0.0040 MDMin: 118 16:01:09 -1241.710359 0.0024 MDMin: 119 16:01:09 -1241.710321 0.0125 MDMin: 120 16:01:10 -1241.710330 0.0113 MDMin: 121 16:01:10 -1241.710349 0.0080 MDMin: 122 16:01:10 -1241.710364 0.0040 MDMin: 123 16:01:11 -1241.710357 0.0024 MDMin: 124 16:01:11 -1241.710298 0.0125 MDMin: 125 16:01:11 -1241.710306 0.0113 MDMin: 126 16:01:12 -1241.710325 0.0080 MDMin: 127 16:01:13 -1241.710340 0.0040 MDMin: 128 16:01:13 -1241.710332 0.0024 MDMin: 129 16:01:13 -1241.710297 0.0125 MDMin: 130 16:01:13 -1241.710306 0.0113 MDMin: 131 16:01:14 -1241.710325 0.0080 MDMin: 132 16:01:14 -1241.710340 0.0040 MDMin: 133 16:01:15 -1241.710333 0.0024 MDMin: 134 16:01:16 -1241.710271 0.0125 MDMin: 135 16:01:17 -1241.710279 0.0113 MDMin: 136 16:01:17 -1241.710298 0.0080 MDMin: 137 16:01:18 -1241.710313 0.0040 MDMin: 138 16:01:18 -1241.710305 0.0024 MDMin: 139 16:01:19 -1241.710272 0.0011 MDMin: 140 16:01:20 -1241.710200 0.0126 MDMin: 141 16:01:20 -1241.710213 0.0107 MDMin: 142 16:01:21 -1241.710235 0.0069 MDMin: 143 16:01:22 -1241.710248 0.0037 MDMin: 144 16:01:23 -1241.710238 0.0022 MDMin: 145 16:01:23 -1241.710203 0.0125 MDMin: 146 16:01:24 -1241.710212 0.0113 MDMin: 147 16:01:24 -1241.710231 0.0079 MDMin: 148 16:01:25 -1241.710247 0.0039 MDMin: 149 16:01:26 -1241.710241 0.0024 MDMin: 150 16:01:27 -1241.710190 0.0125 MDMin: 151 16:01:28 -1241.710198 0.0113 MDMin: 152 16:01:28 -1241.710218 0.0080 MDMin: 153 16:01:29 -1241.710234 0.0040 MDMin: 154 16:01:30 -1241.710228 0.0024 MDMin: 155 16:01:30 -1241.710190 0.0125 MDMin: 156 16:01:31 -1241.710198 0.0113 MDMin: 157 16:01:31 -1241.710218 0.0080 MDMin: 158 16:01:31 -1241.710233 0.0040 MDMin: 159 16:01:32 -1241.710226 0.0024 MDMin: 160 16:01:32 -1241.710177 0.0125 MDMin: 161 16:01:33 -1241.710185 0.0113 MDMin: 162 16:01:33 -1241.710205 0.0080 MDMin: 163 16:01:33 -1241.710220 0.0040 MDMin: 164 16:01:33 -1241.710214 0.0024 MDMin: 165 16:01:34 -1241.710171 0.0124 MDMin: 166 16:01:34 -1241.710179 0.0113 MDMin: 167 16:01:34 -1241.710198 0.0079 MDMin: 168 16:01:34 -1241.710214 0.0040 MDMin: 169 16:01:34 -1241.710207 0.0024 MDMin: 170 16:01:34 -1241.710160 0.0124 MDMin: 171 16:01:35 -1241.710168 0.0112 MDMin: 172 16:01:35 -1241.710187 0.0079 MDMin: 173 16:01:35 -1241.710202 0.0040 MDMin: 174 16:01:36 -1241.710195 0.0024 MDMin: 175 16:01:36 -1241.710149 0.0124 MDMin: 176 16:01:37 -1241.710157 0.0112 MDMin: 177 16:01:38 -1241.710176 0.0079 MDMin: 178 16:01:38 -1241.710191 0.0039 MDMin: 179 16:01:38 -1241.710184 0.0024 MDMin: 180 16:01:39 -1241.710139 0.0124 MDMin: 181 16:01:39 -1241.710148 0.0112 MDMin: 182 16:01:40 -1241.710167 0.0079 MDMin: 183 16:01:40 -1241.710182 0.0039 MDMin: 184 16:01:41 -1241.710174 0.0024 MDMin: 185 16:01:41 -1241.710126 0.0124 MDMin: 186 16:01:42 -1241.710134 0.0112 MDMin: 187 16:01:43 -1241.710153 0.0079 MDMin: 188 16:01:43 -1241.710168 0.0039 MDMin: 189 16:01:44 -1241.710160 0.0024 MDMin: 190 16:01:44 -1241.710117 0.0124 MDMin: 191 16:01:45 -1241.710125 0.0112 MDMin: 192 16:01:45 -1241.710144 0.0079 MDMin: 193 16:01:46 -1241.710159 0.0039 MDMin: 194 16:01:46 -1241.710152 0.0024 MDMin: 195 16:01:47 -1241.710102 0.0124 MDMin: 196 16:01:47 -1241.710110 0.0112 MDMin: 197 16:01:48 -1241.710128 0.0079 MDMin: 198 16:01:48 -1241.710143 0.0039 MDMin: 199 16:01:49 -1241.710136 0.0024 MDMin: 200 16:01:49 -1241.710095 0.0124 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1241.696453 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7728606279722499 Migration Energy: 0.8236770198277554 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.824628050245451, 0.7732485673931819] [5, 0.8238057791298843, 0.7730457571965417] [6, 0.8236770198277554, 0.7728606279722499] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.824628050245451, 0.8238057791298843] Fitting Results: (array([0.82294307, 0.10783883]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8238057791298843, 0.8236770198277554] Fitting Results: (array([0.82350015, 0.03820331]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.824628050245451, 0.8238057791298843, 0.8236770198277554] Fitting Results: (array([0.82318808, 0.09013066]), array([1.68203043e-08]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.7732485673931819, 0.7730457571965417] Fitting Results: (array([0.77283297, 0.02659806]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7730457571965417, 0.7728606279722499] Fitting Results: (array([0.77260633, 0.05492845]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7732485673931819, 0.7730457571965417, 0.7728606279722499] Fitting Results: (array([0.77273329, 0.03380242]), array([2.78405186e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8235001526545016, 0.00031207243437814114] Vacancy Formation Energy: [0.7726063295872337, 0.00012696299094783203] 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" 0.8235001526545016 "source-unit" "eV" "source-std-uncert-value" 0.00031207243437814114 } "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" [ "fcc" ] } "host-a" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-c" { "source-value" 5.6709064245224 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } } { "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" 0.7726063295872337 "source-unit" "eV" "source-std-uncert-value" 0.00012696299094783203 } "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" [ "fcc" ] } "host-a" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "host-c" { "source-value" 5.6709064245224 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -5.762655809768325 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.6709064245224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.6709064245224 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } ]