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 IMD_EAM_Schopf_CaCd__MO_145183423516_002 fcc [5.67090641707] 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 22:57:15 -365.697513 0.3201 MDMin: 1 22:57:15 -365.710553 0.2937 MDMin: 2 22:57:15 -365.740842 0.2195 MDMin: 3 22:57:16 -365.768516 0.1270 MDMin: 4 22:57:16 -365.781496 0.0631 MDMin: 5 22:57:16 -365.783563 0.0238 MDMin: 6 22:57:16 -365.783995 0.0183 MDMin: 7 22:57:16 -365.784300 0.0140 MDMin: 8 22:57:16 -365.784353 0.0110 MDMin: 9 22:57:16 -365.784497 0.0110 MDMin: 10 22:57:16 -365.784611 0.0104 MDMin: 11 22:57:16 -365.784685 0.0085 MDMin: 12 22:57:16 -365.784711 0.0089 MDMin: 13 22:57:16 -365.784759 0.0085 MDMin: 14 22:57:16 -365.784790 0.0084 MDMin: 15 22:57:17 -365.784826 0.0081 MDMin: 16 22:57:17 -365.784849 0.0080 MDMin: 17 22:57:17 -365.784874 0.0077 MDMin: 18 22:57:17 -365.784891 0.0076 MDMin: 19 22:57:17 -365.784909 0.0074 MDMin: 20 22:57:17 -365.784922 0.0073 MDMin: 21 22:57:17 -365.784935 0.0071 MDMin: 22 22:57:17 -365.784945 0.0070 MDMin: 23 22:57:17 -365.784954 0.0069 MDMin: 24 22:57:17 -365.784963 0.0068 MDMin: 25 22:57:17 -365.784969 0.0067 MDMin: 26 22:57:17 -365.784977 0.0067 MDMin: 27 22:57:18 -365.784981 0.0066 MDMin: 28 22:57:18 -365.784988 0.0066 MDMin: 29 22:57:18 -365.784991 0.0065 MDMin: 30 22:57:18 -365.784997 0.0065 MDMin: 31 22:57:18 -365.784999 0.0064 MDMin: 32 22:57:18 -365.785005 0.0064 MDMin: 33 22:57:18 -365.785006 0.0063 MDMin: 34 22:57:18 -365.785011 0.0063 MDMin: 35 22:57:18 -365.785012 0.0063 MDMin: 36 22:57:18 -365.785017 0.0063 MDMin: 37 22:57:18 -365.785017 0.0062 MDMin: 38 22:57:18 -365.785023 0.0062 MDMin: 39 22:57:19 -365.785022 0.0062 MDMin: 40 22:57:19 -365.785027 0.0062 MDMin: 41 22:57:19 -365.785026 0.0061 MDMin: 42 22:57:19 -365.785031 0.0054 MDMin: 43 22:57:19 -365.785023 0.0079 MDMin: 44 22:57:19 -365.785031 0.0067 MDMin: 45 22:57:19 -365.785042 0.0051 MDMin: 46 22:57:19 -365.785025 0.0094 MDMin: 47 22:57:19 -365.785031 0.0084 MDMin: 48 22:57:19 -365.785046 0.0062 MDMin: 49 22:57:19 -365.785057 0.0038 MDMin: 50 22:57:20 -365.785025 0.0111 MDMin: 51 22:57:20 -365.785033 0.0100 MDMin: 52 22:57:20 -365.785053 0.0069 MDMin: 53 22:57:20 -365.785068 0.0041 MDMin: 54 22:57:20 -365.785054 0.0112 MDMin: 55 22:57:20 -365.785062 0.0101 MDMin: 56 22:57:20 -365.785081 0.0070 MDMin: 57 22:57:20 -365.785095 0.0040 MDMin: 58 22:57:21 -365.785067 0.0114 MDMin: 59 22:57:21 -365.785075 0.0102 MDMin: 60 22:57:21 -365.785093 0.0071 MDMin: 61 22:57:21 -365.785108 0.0040 MDMin: 62 22:57:21 -365.785091 0.0114 MDMin: 63 22:57:21 -365.785098 0.0103 MDMin: 64 22:57:21 -365.785117 0.0071 MDMin: 65 22:57:22 -365.785130 0.0040 MDMin: 66 22:57:22 -365.785103 0.0115 MDMin: 67 22:57:22 -365.785111 0.0104 MDMin: 68 22:57:22 -365.785129 0.0072 MDMin: 69 22:57:22 -365.785142 0.0040 MDMin: 70 22:57:22 -365.785122 0.0115 MDMin: 71 22:57:22 -365.785130 0.0104 MDMin: 72 22:57:22 -365.785148 0.0072 MDMin: 73 22:57:22 -365.785161 0.0040 MDMin: 74 22:57:23 -365.785133 0.0116 MDMin: 75 22:57:23 -365.785141 0.0104 MDMin: 76 22:57:23 -365.785158 0.0072 MDMin: 77 22:57:23 -365.785171 0.0040 MDMin: 78 22:57:23 -365.785149 0.0116 MDMin: 79 22:57:23 -365.785156 0.0104 MDMin: 80 22:57:23 -365.785174 0.0072 MDMin: 81 22:57:23 -365.785185 0.0040 MDMin: 82 22:57:23 -365.785158 0.0116 MDMin: 83 22:57:24 -365.785165 0.0104 MDMin: 84 22:57:24 -365.785182 0.0072 MDMin: 85 22:57:24 -365.785194 0.0040 MDMin: 86 22:57:24 -365.785170 0.0116 MDMin: 87 22:57:24 -365.785177 0.0104 MDMin: 88 22:57:24 -365.785194 0.0072 MDMin: 89 22:57:24 -365.785205 0.0040 MDMin: 90 22:57:24 -365.785177 0.0116 MDMin: 91 22:57:25 -365.785184 0.0104 MDMin: 92 22:57:25 -365.785201 0.0072 MDMin: 93 22:57:25 -365.785212 0.0040 MDMin: 94 22:57:25 -365.785186 0.0116 MDMin: 95 22:57:25 -365.785193 0.0104 MDMin: 96 22:57:25 -365.785210 0.0072 MDMin: 97 22:57:25 -365.785220 0.0040 MDMin: 98 22:57:26 -365.785191 0.0116 MDMin: 99 22:57:26 -365.785198 0.0105 MDMin: 100 22:57:26 -365.785215 0.0072 MDMin: 101 22:57:26 -365.785225 0.0040 MDMin: 102 22:57:26 -365.785198 0.0116 MDMin: 103 22:57:26 -365.785205 0.0105 MDMin: 104 22:57:26 -365.785222 0.0072 MDMin: 105 22:57:27 -365.785231 0.0040 MDMin: 106 22:57:27 -365.785201 0.0116 MDMin: 107 22:57:27 -365.785208 0.0105 MDMin: 108 22:57:27 -365.785224 0.0072 MDMin: 109 22:57:27 -365.785234 0.0040 MDMin: 110 22:57:27 -365.785206 0.0116 MDMin: 111 22:57:27 -365.785213 0.0105 MDMin: 112 22:57:27 -365.785229 0.0072 MDMin: 113 22:57:28 -365.785238 0.0040 MDMin: 114 22:57:28 -365.785207 0.0116 MDMin: 115 22:57:28 -365.785214 0.0105 MDMin: 116 22:57:28 -365.785230 0.0072 MDMin: 117 22:57:28 -365.785239 0.0040 MDMin: 118 22:57:28 -365.785211 0.0116 MDMin: 119 22:57:28 -365.785218 0.0104 MDMin: 120 22:57:28 -365.785233 0.0072 MDMin: 121 22:57:29 -365.785242 0.0040 MDMin: 122 22:57:29 -365.785210 0.0116 MDMin: 123 22:57:29 -365.785217 0.0104 MDMin: 124 22:57:29 -365.785233 0.0072 MDMin: 125 22:57:29 -365.785241 0.0040 MDMin: 126 22:57:29 -365.785212 0.0116 MDMin: 127 22:57:29 -365.785219 0.0104 MDMin: 128 22:57:29 -365.785235 0.0072 MDMin: 129 22:57:29 -365.785243 0.0040 MDMin: 130 22:57:29 -365.785210 0.0116 MDMin: 131 22:57:30 -365.785217 0.0104 MDMin: 132 22:57:30 -365.785232 0.0072 MDMin: 133 22:57:30 -365.785240 0.0040 MDMin: 134 22:57:30 -365.785211 0.0116 MDMin: 135 22:57:30 -365.785218 0.0104 MDMin: 136 22:57:30 -365.785233 0.0072 MDMin: 137 22:57:30 -365.785241 0.0040 MDMin: 138 22:57:30 -365.785208 0.0116 MDMin: 139 22:57:31 -365.785215 0.0104 MDMin: 140 22:57:31 -365.785230 0.0072 MDMin: 141 22:57:31 -365.785237 0.0040 MDMin: 142 22:57:31 -365.785208 0.0116 MDMin: 143 22:57:31 -365.785215 0.0104 MDMin: 144 22:57:31 -365.785230 0.0072 MDMin: 145 22:57:32 -365.785237 0.0040 MDMin: 146 22:57:32 -365.785203 0.0116 MDMin: 147 22:57:32 -365.785210 0.0104 MDMin: 148 22:57:32 -365.785225 0.0072 MDMin: 149 22:57:32 -365.785232 0.0040 MDMin: 150 22:57:32 -365.785202 0.0116 MDMin: 151 22:57:32 -365.785209 0.0104 MDMin: 152 22:57:33 -365.785224 0.0072 MDMin: 153 22:57:33 -365.785231 0.0040 MDMin: 154 22:57:33 -365.785196 0.0116 MDMin: 155 22:57:33 -365.785203 0.0104 MDMin: 156 22:57:33 -365.785218 0.0072 MDMin: 157 22:57:33 -365.785225 0.0039 MDMin: 158 22:57:33 -365.785195 0.0116 MDMin: 159 22:57:33 -365.785202 0.0104 MDMin: 160 22:57:34 -365.785217 0.0072 MDMin: 161 22:57:34 -365.785224 0.0039 MDMin: 162 22:57:34 -365.785188 0.0116 MDMin: 163 22:57:34 -365.785195 0.0104 MDMin: 164 22:57:34 -365.785210 0.0072 MDMin: 165 22:57:34 -365.785217 0.0039 MDMin: 166 22:57:34 -365.785187 0.0116 MDMin: 167 22:57:34 -365.785194 0.0104 MDMin: 168 22:57:35 -365.785209 0.0072 MDMin: 169 22:57:35 -365.785215 0.0039 MDMin: 170 22:57:35 -365.785179 0.0116 MDMin: 171 22:57:35 -365.785186 0.0104 MDMin: 172 22:57:35 -365.785200 0.0072 MDMin: 173 22:57:35 -365.785207 0.0039 MDMin: 174 22:57:35 -365.785178 0.0115 MDMin: 175 22:57:36 -365.785184 0.0104 MDMin: 176 22:57:36 -365.785199 0.0072 MDMin: 177 22:57:36 -365.785206 0.0039 MDMin: 178 22:57:36 -365.785169 0.0115 MDMin: 179 22:57:36 -365.785175 0.0104 MDMin: 180 22:57:36 -365.785190 0.0072 MDMin: 181 22:57:36 -365.785196 0.0039 MDMin: 182 22:57:36 -365.785167 0.0115 MDMin: 183 22:57:37 -365.785174 0.0104 MDMin: 184 22:57:37 -365.785188 0.0072 MDMin: 185 22:57:37 -365.785195 0.0039 MDMin: 186 22:57:37 -365.785157 0.0115 MDMin: 187 22:57:37 -365.785164 0.0104 MDMin: 188 22:57:37 -365.785178 0.0072 MDMin: 189 22:57:37 -365.785185 0.0039 MDMin: 190 22:57:38 -365.785156 0.0115 MDMin: 191 22:57:38 -365.785163 0.0104 MDMin: 192 22:57:38 -365.785177 0.0072 MDMin: 193 22:57:38 -365.785183 0.0039 MDMin: 194 22:57:38 -365.785145 0.0115 MDMin: 195 22:57:38 -365.785152 0.0104 MDMin: 196 22:57:38 -365.785166 0.0072 MDMin: 197 22:57:38 -365.785173 0.0039 MDMin: 198 22:57:39 -365.785144 0.0115 MDMin: 199 22:57:39 -365.785151 0.0104 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 365.771460 Iterations: 16 Function evaluations: 32 Formation Energy: 0.77324788712 Migration Energy: 0.82460023958 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:42 -717.220153 0.3202 MDMin: 1 22:57:43 -717.233231 0.2938 MDMin: 2 22:57:43 -717.263590 0.2195 MDMin: 3 22:57:43 -717.291383 0.1272 MDMin: 4 22:57:43 -717.304507 0.0622 MDMin: 5 22:57:43 -717.306865 0.0237 MDMin: 6 22:57:44 -717.307265 0.0191 MDMin: 7 22:57:44 -717.307599 0.0150 MDMin: 8 22:57:44 -717.307633 0.0109 MDMin: 9 22:57:44 -717.307790 0.0108 MDMin: 10 22:57:44 -717.307893 0.0101 MDMin: 11 22:57:45 -717.307971 0.0081 MDMin: 12 22:57:45 -717.307983 0.0087 MDMin: 13 22:57:45 -717.308039 0.0082 MDMin: 14 22:57:45 -717.308055 0.0081 MDMin: 15 22:57:45 -717.308098 0.0077 MDMin: 16 22:57:46 -717.308106 0.0076 MDMin: 17 22:57:46 -717.308139 0.0051 MDMin: 18 22:57:46 -717.308120 0.0099 MDMin: 19 22:57:46 -717.308168 0.0056 MDMin: 20 22:57:46 -717.308179 0.0101 MDMin: 21 22:57:47 -717.308219 0.0060 MDMin: 22 22:57:47 -717.308214 0.0096 MDMin: 23 22:57:47 -717.308242 0.0064 MDMin: 24 22:57:47 -717.308260 0.0085 MDMin: 25 22:57:47 -717.308275 0.0053 MDMin: 26 22:57:48 -717.308272 0.0073 MDMin: 27 22:57:48 -717.308285 0.0061 MDMin: 28 22:57:48 -717.308280 0.0077 MDMin: 29 22:57:48 -717.308292 0.0063 MDMin: 30 22:57:48 -717.308301 0.0073 MDMin: 31 22:57:48 -717.308309 0.0054 MDMin: 32 22:57:49 -717.308306 0.0070 MDMin: 33 22:57:49 -717.308315 0.0060 MDMin: 34 22:57:49 -717.308311 0.0074 MDMin: 35 22:57:49 -717.308318 0.0064 MDMin: 36 22:57:50 -717.308329 0.0067 MDMin: 37 22:57:50 -717.308331 0.0055 MDMin: 38 22:57:50 -717.308331 0.0067 MDMin: 39 22:57:50 -717.308336 0.0056 MDMin: 40 22:57:50 -717.308335 0.0065 MDMin: 41 22:57:51 -717.308340 0.0058 MDMin: 42 22:57:51 -717.308339 0.0063 MDMin: 43 22:57:51 -717.308344 0.0059 MDMin: 44 22:57:51 -717.308343 0.0062 MDMin: 45 22:57:51 -717.308347 0.0059 MDMin: 46 22:57:52 -717.308347 0.0062 MDMin: 47 22:57:52 -717.308350 0.0059 MDMin: 48 22:57:52 -717.308350 0.0061 MDMin: 49 22:57:52 -717.308353 0.0060 MDMin: 50 22:57:52 -717.308353 0.0061 MDMin: 51 22:57:52 -717.308356 0.0060 MDMin: 52 22:57:53 -717.308357 0.0060 MDMin: 53 22:57:53 -717.308359 0.0060 MDMin: 54 22:57:53 -717.308360 0.0060 MDMin: 55 22:57:53 -717.308362 0.0060 MDMin: 56 22:57:53 -717.308362 0.0060 MDMin: 57 22:57:54 -717.308364 0.0060 MDMin: 58 22:57:54 -717.308365 0.0060 MDMin: 59 22:57:54 -717.308367 0.0060 MDMin: 60 22:57:54 -717.308368 0.0060 MDMin: 61 22:57:54 -717.308369 0.0059 MDMin: 62 22:57:54 -717.308370 0.0060 MDMin: 63 22:57:55 -717.308372 0.0059 MDMin: 64 22:57:55 -717.308373 0.0060 MDMin: 65 22:57:55 -717.308374 0.0059 MDMin: 66 22:57:55 -717.308375 0.0059 MDMin: 67 22:57:55 -717.308376 0.0059 MDMin: 68 22:57:55 -717.308377 0.0059 MDMin: 69 22:57:55 -717.308378 0.0059 MDMin: 70 22:57:56 -717.308380 0.0059 MDMin: 71 22:57:56 -717.308381 0.0059 MDMin: 72 22:57:56 -717.308382 0.0059 MDMin: 73 22:57:56 -717.308383 0.0059 MDMin: 74 22:57:56 -717.308384 0.0059 MDMin: 75 22:57:57 -717.308385 0.0059 MDMin: 76 22:57:57 -717.308386 0.0059 MDMin: 77 22:57:57 -717.308387 0.0059 MDMin: 78 22:57:57 -717.308388 0.0059 MDMin: 79 22:57:57 -717.308389 0.0059 MDMin: 80 22:57:57 -717.308390 0.0059 MDMin: 81 22:57:58 -717.308390 0.0059 MDMin: 82 22:57:58 -717.308392 0.0059 MDMin: 83 22:57:58 -717.308392 0.0059 MDMin: 84 22:57:58 -717.308394 0.0059 MDMin: 85 22:57:58 -717.308394 0.0059 MDMin: 86 22:57:58 -717.308396 0.0059 MDMin: 87 22:57:59 -717.308396 0.0059 MDMin: 88 22:57:59 -717.308398 0.0059 MDMin: 89 22:57:59 -717.308397 0.0059 MDMin: 90 22:57:59 -717.308399 0.0059 MDMin: 91 22:57:59 -717.308399 0.0059 MDMin: 92 22:58:00 -717.308401 0.0059 MDMin: 93 22:58:00 -717.308401 0.0059 MDMin: 94 22:58:00 -717.308403 0.0059 MDMin: 95 22:58:00 -717.308402 0.0059 MDMin: 96 22:58:00 -717.308404 0.0059 MDMin: 97 22:58:01 -717.308404 0.0059 MDMin: 98 22:58:01 -717.308406 0.0059 MDMin: 99 22:58:01 -717.308406 0.0059 MDMin: 100 22:58:01 -717.308408 0.0059 MDMin: 101 22:58:01 -717.308407 0.0059 MDMin: 102 22:58:02 -717.308409 0.0059 MDMin: 103 22:58:02 -717.308409 0.0059 MDMin: 104 22:58:02 -717.308411 0.0059 MDMin: 105 22:58:02 -717.308410 0.0059 MDMin: 106 22:58:03 -717.308412 0.0059 MDMin: 107 22:58:03 -717.308411 0.0058 MDMin: 108 22:58:03 -717.308414 0.0054 MDMin: 109 22:58:03 -717.308408 0.0074 MDMin: 110 22:58:03 -717.308412 0.0067 MDMin: 111 22:58:04 -717.308419 0.0052 MDMin: 112 22:58:04 -717.308407 0.0090 MDMin: 113 22:58:04 -717.308412 0.0081 MDMin: 114 22:58:04 -717.308424 0.0059 MDMin: 115 22:58:05 -717.308429 0.0086 MDMin: 116 22:58:05 -717.308434 0.0077 MDMin: 117 22:58:05 -717.308442 0.0057 MDMin: 118 22:58:05 -717.308443 0.0061 MDMin: 119 22:58:05 -717.308443 0.0058 MDMin: 120 22:58:06 -717.308444 0.0059 MDMin: 121 22:58:06 -717.308443 0.0059 MDMin: 122 22:58:06 -717.308445 0.0055 MDMin: 123 22:58:06 -717.308440 0.0073 MDMin: 124 22:58:07 -717.308443 0.0065 MDMin: 125 22:58:07 -717.308450 0.0062 MDMin: 126 22:58:07 -717.308450 0.0056 MDMin: 127 22:58:07 -717.308451 0.0062 MDMin: 128 22:58:07 -717.308451 0.0057 MDMin: 129 22:58:07 -717.308452 0.0060 MDMin: 130 22:58:08 -717.308452 0.0058 MDMin: 131 22:58:08 -717.308453 0.0059 MDMin: 132 22:58:08 -717.308453 0.0058 MDMin: 133 22:58:08 -717.308454 0.0058 MDMin: 134 22:58:08 -717.308453 0.0059 MDMin: 135 22:58:09 -717.308455 0.0055 MDMin: 136 22:58:09 -717.308449 0.0073 MDMin: 137 22:58:09 -717.308453 0.0066 MDMin: 138 22:58:09 -717.308459 0.0051 MDMin: 139 22:58:09 -717.308444 0.0091 MDMin: 140 22:58:09 -717.308449 0.0082 MDMin: 141 22:58:10 -717.308461 0.0059 MDMin: 142 22:58:10 -717.308466 0.0086 MDMin: 143 22:58:10 -717.308470 0.0077 MDMin: 144 22:58:10 -717.308477 0.0057 MDMin: 145 22:58:10 -717.308478 0.0060 MDMin: 146 22:58:11 -717.308478 0.0058 MDMin: 147 22:58:11 -717.308479 0.0060 MDMin: 148 22:58:11 -717.308478 0.0058 MDMin: 149 22:58:11 -717.308479 0.0055 MDMin: 150 22:58:11 -717.308473 0.0073 MDMin: 151 22:58:12 -717.308476 0.0066 MDMin: 152 22:58:12 -717.308483 0.0052 MDMin: 153 22:58:12 -717.308467 0.0091 MDMin: 154 22:58:12 -717.308472 0.0082 MDMin: 155 22:58:12 -717.308483 0.0059 MDMin: 156 22:58:12 -717.308487 0.0086 MDMin: 157 22:58:13 -717.308491 0.0077 MDMin: 158 22:58:13 -717.308498 0.0057 MDMin: 159 22:58:13 -717.308499 0.0061 MDMin: 160 22:58:13 -717.308498 0.0058 MDMin: 161 22:58:13 -717.308499 0.0054 MDMin: 162 22:58:13 -717.308492 0.0074 MDMin: 163 22:58:14 -717.308495 0.0066 MDMin: 164 22:58:14 -717.308501 0.0052 MDMin: 165 22:58:14 -717.308485 0.0091 MDMin: 166 22:58:14 -717.308490 0.0082 MDMin: 167 22:58:14 -717.308501 0.0059 MDMin: 168 22:58:15 -717.308504 0.0086 MDMin: 169 22:58:15 -717.308508 0.0077 MDMin: 170 22:58:15 -717.308515 0.0057 MDMin: 171 22:58:15 -717.308515 0.0061 MDMin: 172 22:58:15 -717.308514 0.0057 MDMin: 173 22:58:16 -717.308515 0.0060 MDMin: 174 22:58:16 -717.308514 0.0058 MDMin: 175 22:58:16 -717.308515 0.0054 MDMin: 176 22:58:16 -717.308508 0.0073 MDMin: 177 22:58:17 -717.308511 0.0066 MDMin: 178 22:58:17 -717.308517 0.0052 MDMin: 179 22:58:17 -717.308500 0.0091 MDMin: 180 22:58:17 -717.308505 0.0082 MDMin: 181 22:58:18 -717.308515 0.0059 MDMin: 182 22:58:18 -717.308518 0.0086 MDMin: 183 22:58:18 -717.308522 0.0077 MDMin: 184 22:58:18 -717.308528 0.0057 MDMin: 185 22:58:19 -717.308529 0.0061 MDMin: 186 22:58:19 -717.308527 0.0057 MDMin: 187 22:58:19 -717.308528 0.0054 MDMin: 188 22:58:20 -717.308521 0.0074 MDMin: 189 22:58:20 -717.308524 0.0067 MDMin: 190 22:58:20 -717.308529 0.0052 MDMin: 191 22:58:20 -717.308512 0.0091 MDMin: 192 22:58:20 -717.308517 0.0082 MDMin: 193 22:58:21 -717.308527 0.0059 MDMin: 194 22:58:21 -717.308528 0.0086 MDMin: 195 22:58:21 -717.308532 0.0077 MDMin: 196 22:58:21 -717.308538 0.0057 MDMin: 197 22:58:22 -717.308539 0.0061 MDMin: 198 22:58:22 -717.308538 0.0057 MDMin: 199 22:58:22 -717.308538 0.0060 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 717.294733 Iterations: 16 Function evaluations: 32 Formation Energy: 0.773044721087 Migration Energy: 0.823534919957 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:58:27 -1241.621752 0.3203 MDMin: 1 22:58:27 -1241.634835 0.2939 MDMin: 2 22:58:27 -1241.665206 0.2195 MDMin: 3 22:58:28 -1241.692994 0.1272 MDMin: 4 22:58:28 -1241.706200 0.0624 MDMin: 5 22:58:28 -1241.708805 0.0234 MDMin: 6 22:58:29 -1241.709353 0.0185 MDMin: 7 22:58:29 -1241.709611 0.0131 MDMin: 8 22:58:29 -1241.709730 0.0115 MDMin: 9 22:58:29 -1241.709873 0.0109 MDMin: 10 22:58:30 -1241.709960 0.0082 MDMin: 11 22:58:30 -1241.709979 0.0085 MDMin: 12 22:58:30 -1241.710028 0.0083 MDMin: 13 22:58:30 -1241.710049 0.0079 MDMin: 14 22:58:31 -1241.710088 0.0077 MDMin: 15 22:58:31 -1241.710098 0.0075 MDMin: 16 22:58:31 -1241.710129 0.0051 MDMin: 17 22:58:32 -1241.710111 0.0098 MDMin: 18 22:58:32 -1241.710157 0.0058 MDMin: 19 22:58:32 -1241.710168 0.0098 MDMin: 20 22:58:32 -1241.710204 0.0061 MDMin: 21 22:58:33 -1241.710204 0.0093 MDMin: 22 22:58:33 -1241.710230 0.0065 MDMin: 23 22:58:34 -1241.710243 0.0083 MDMin: 24 22:58:34 -1241.710260 0.0064 MDMin: 25 22:58:34 -1241.710259 0.0077 MDMin: 26 22:58:35 -1241.710272 0.0063 MDMin: 27 22:58:35 -1241.710280 0.0074 MDMin: 28 22:58:35 -1241.710290 0.0063 MDMin: 29 22:58:36 -1241.710289 0.0073 MDMin: 30 22:58:36 -1241.710299 0.0063 MDMin: 31 22:58:36 -1241.710304 0.0071 MDMin: 32 22:58:37 -1241.710312 0.0062 MDMin: 33 22:58:37 -1241.710311 0.0070 MDMin: 34 22:58:38 -1241.710318 0.0062 MDMin: 35 22:58:38 -1241.710323 0.0069 MDMin: 36 22:58:39 -1241.710329 0.0062 MDMin: 37 22:58:39 -1241.710329 0.0068 MDMin: 38 22:58:39 -1241.710334 0.0062 MDMin: 39 22:58:40 -1241.710338 0.0067 MDMin: 40 22:58:40 -1241.710343 0.0062 MDMin: 41 22:58:40 -1241.710343 0.0067 MDMin: 42 22:58:41 -1241.710348 0.0062 MDMin: 43 22:58:41 -1241.710351 0.0066 MDMin: 44 22:58:41 -1241.710355 0.0062 MDMin: 45 22:58:42 -1241.710356 0.0066 MDMin: 46 22:58:42 -1241.710359 0.0062 MDMin: 47 22:58:42 -1241.710362 0.0066 MDMin: 48 22:58:43 -1241.710365 0.0061 MDMin: 49 22:58:43 -1241.710366 0.0066 MDMin: 50 22:58:44 -1241.710370 0.0061 MDMin: 51 22:58:44 -1241.710371 0.0065 MDMin: 52 22:58:44 -1241.710375 0.0061 MDMin: 53 22:58:45 -1241.710376 0.0065 MDMin: 54 22:58:45 -1241.710379 0.0061 MDMin: 55 22:58:45 -1241.710381 0.0065 MDMin: 56 22:58:46 -1241.710384 0.0061 MDMin: 57 22:58:46 -1241.710385 0.0066 MDMin: 58 22:58:46 -1241.710389 0.0061 MDMin: 59 22:58:47 -1241.710389 0.0066 MDMin: 60 22:58:47 -1241.710393 0.0061 MDMin: 61 22:58:47 -1241.710394 0.0066 MDMin: 62 22:58:48 -1241.710397 0.0061 MDMin: 63 22:58:48 -1241.710398 0.0066 MDMin: 64 22:58:48 -1241.710401 0.0061 MDMin: 65 22:58:49 -1241.710403 0.0066 MDMin: 66 22:58:49 -1241.710406 0.0061 MDMin: 67 22:58:49 -1241.710406 0.0066 MDMin: 68 22:58:50 -1241.710409 0.0061 MDMin: 69 22:58:50 -1241.710411 0.0066 MDMin: 70 22:58:50 -1241.710414 0.0061 MDMin: 71 22:58:51 -1241.710414 0.0066 MDMin: 72 22:58:51 -1241.710417 0.0061 MDMin: 73 22:58:51 -1241.710419 0.0066 MDMin: 74 22:58:52 -1241.710422 0.0061 MDMin: 75 22:58:52 -1241.710422 0.0066 MDMin: 76 22:58:52 -1241.710425 0.0061 MDMin: 77 22:58:52 -1241.710427 0.0066 MDMin: 78 22:58:53 -1241.710430 0.0061 MDMin: 79 22:58:53 -1241.710429 0.0066 MDMin: 80 22:58:53 -1241.710432 0.0061 MDMin: 81 22:58:54 -1241.710434 0.0066 MDMin: 82 22:58:54 -1241.710437 0.0061 MDMin: 83 22:58:54 -1241.710436 0.0066 MDMin: 84 22:58:54 -1241.710439 0.0061 MDMin: 85 22:58:55 -1241.710441 0.0066 MDMin: 86 22:58:55 -1241.710444 0.0061 MDMin: 87 22:58:56 -1241.710443 0.0066 MDMin: 88 22:58:56 -1241.710446 0.0061 MDMin: 89 22:58:56 -1241.710448 0.0066 MDMin: 90 22:58:56 -1241.710451 0.0061 MDMin: 91 22:58:57 -1241.710449 0.0066 MDMin: 92 22:58:57 -1241.710452 0.0061 MDMin: 93 22:58:57 -1241.710455 0.0066 MDMin: 94 22:58:57 -1241.710458 0.0061 MDMin: 95 22:58:58 -1241.710455 0.0066 MDMin: 96 22:58:58 -1241.710458 0.0061 MDMin: 97 22:58:58 -1241.710461 0.0066 MDMin: 98 22:58:59 -1241.710464 0.0061 MDMin: 99 22:58:59 -1241.710461 0.0066 MDMin: 100 22:58:59 -1241.710464 0.0061 MDMin: 101 22:59:00 -1241.710467 0.0066 MDMin: 102 22:59:00 -1241.710470 0.0061 MDMin: 103 22:59:00 -1241.710467 0.0066 MDMin: 104 22:59:01 -1241.710470 0.0061 MDMin: 105 22:59:01 -1241.710473 0.0066 MDMin: 106 22:59:02 -1241.710475 0.0053 MDMin: 107 22:59:02 -1241.710473 0.0065 MDMin: 108 22:59:02 -1241.710476 0.0059 MDMin: 109 22:59:03 -1241.710472 0.0071 MDMin: 110 22:59:03 -1241.710475 0.0064 MDMin: 111 22:59:03 -1241.710481 0.0051 MDMin: 112 22:59:03 -1241.710465 0.0091 MDMin: 113 22:59:04 -1241.710470 0.0082 MDMin: 114 22:59:04 -1241.710482 0.0060 MDMin: 115 22:59:04 -1241.710487 0.0085 MDMin: 116 22:59:05 -1241.710491 0.0077 MDMin: 117 22:59:05 -1241.710498 0.0057 MDMin: 118 22:59:05 -1241.710499 0.0060 MDMin: 119 22:59:06 -1241.710498 0.0058 MDMin: 120 22:59:06 -1241.710500 0.0055 MDMin: 121 22:59:06 -1241.710493 0.0073 MDMin: 122 22:59:07 -1241.710496 0.0066 MDMin: 123 22:59:07 -1241.710503 0.0052 MDMin: 124 22:59:07 -1241.710487 0.0091 MDMin: 125 22:59:07 -1241.710492 0.0081 MDMin: 126 22:59:08 -1241.710502 0.0059 MDMin: 127 22:59:08 -1241.710506 0.0086 MDMin: 128 22:59:08 -1241.710511 0.0077 MDMin: 129 22:59:08 -1241.710517 0.0057 MDMin: 130 22:59:09 -1241.710518 0.0061 MDMin: 131 22:59:09 -1241.710517 0.0058 MDMin: 132 22:59:09 -1241.710518 0.0054 MDMin: 133 22:59:10 -1241.710512 0.0073 MDMin: 134 22:59:10 -1241.710515 0.0066 MDMin: 135 22:59:10 -1241.710521 0.0052 MDMin: 136 22:59:11 -1241.710504 0.0091 MDMin: 137 22:59:11 -1241.710509 0.0082 MDMin: 138 22:59:11 -1241.710520 0.0059 MDMin: 139 22:59:12 -1241.710523 0.0086 MDMin: 140 22:59:12 -1241.710527 0.0077 MDMin: 141 22:59:12 -1241.710533 0.0057 MDMin: 142 22:59:13 -1241.710534 0.0061 MDMin: 143 22:59:13 -1241.710533 0.0058 MDMin: 144 22:59:13 -1241.710534 0.0054 MDMin: 145 22:59:14 -1241.710527 0.0074 MDMin: 146 22:59:14 -1241.710530 0.0066 MDMin: 147 22:59:15 -1241.710536 0.0052 MDMin: 148 22:59:15 -1241.710519 0.0091 MDMin: 149 22:59:15 -1241.710523 0.0082 MDMin: 150 22:59:16 -1241.710534 0.0059 MDMin: 151 22:59:16 -1241.710536 0.0086 MDMin: 152 22:59:17 -1241.710540 0.0077 MDMin: 153 22:59:17 -1241.710546 0.0057 MDMin: 154 22:59:17 -1241.710547 0.0061 MDMin: 155 22:59:18 -1241.710546 0.0058 MDMin: 156 22:59:18 -1241.710547 0.0054 MDMin: 157 22:59:19 -1241.710539 0.0074 MDMin: 158 22:59:19 -1241.710542 0.0066 MDMin: 159 22:59:20 -1241.710547 0.0052 MDMin: 160 22:59:20 -1241.710530 0.0091 MDMin: 161 22:59:21 -1241.710535 0.0082 MDMin: 162 22:59:21 -1241.710545 0.0059 MDMin: 163 22:59:22 -1241.710546 0.0086 MDMin: 164 22:59:22 -1241.710550 0.0077 MDMin: 165 22:59:22 -1241.710556 0.0057 MDMin: 166 22:59:23 -1241.710557 0.0061 MDMin: 167 22:59:23 -1241.710556 0.0058 MDMin: 168 22:59:24 -1241.710557 0.0060 MDMin: 169 22:59:24 -1241.710555 0.0058 MDMin: 170 22:59:24 -1241.710556 0.0054 MDMin: 171 22:59:25 -1241.710549 0.0073 MDMin: 172 22:59:25 -1241.710551 0.0066 MDMin: 173 22:59:25 -1241.710556 0.0052 MDMin: 174 22:59:26 -1241.710538 0.0091 MDMin: 175 22:59:26 -1241.710543 0.0082 MDMin: 176 22:59:26 -1241.710552 0.0059 MDMin: 177 22:59:27 -1241.710554 0.0086 MDMin: 178 22:59:28 -1241.710558 0.0077 MDMin: 179 22:59:28 -1241.710563 0.0057 MDMin: 180 22:59:29 -1241.710564 0.0053 MDMin: 181 22:59:29 -1241.710556 0.0075 MDMin: 182 22:59:30 -1241.710558 0.0067 MDMin: 183 22:59:30 -1241.710564 0.0053 MDMin: 184 22:59:31 -1241.710546 0.0090 MDMin: 185 22:59:31 -1241.710550 0.0081 MDMin: 186 22:59:31 -1241.710560 0.0059 MDMin: 187 22:59:32 -1241.710560 0.0086 MDMin: 188 22:59:32 -1241.710564 0.0077 MDMin: 189 22:59:33 -1241.710570 0.0057 MDMin: 190 22:59:33 -1241.710570 0.0061 MDMin: 191 22:59:33 -1241.710569 0.0057 MDMin: 192 22:59:34 -1241.710569 0.0060 MDMin: 193 22:59:34 -1241.710568 0.0058 MDMin: 194 22:59:34 -1241.710569 0.0059 MDMin: 195 22:59:35 -1241.710567 0.0058 MDMin: 196 22:59:36 -1241.710568 0.0059 MDMin: 197 22:59:36 -1241.710566 0.0058 MDMin: 198 22:59:36 -1241.710567 0.0055 MDMin: 199 22:59:37 -1241.710559 0.0073 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1241.696755 Iterations: 16 Function evaluations: 32 Formation Energy: 0.772858882756 Migration Energy: 0.823376737017 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.824600239579695, 0.7732478871204194] [5, 0.8235349199565007, 0.7730447210873308] [6, 0.82337673701727, 0.7728588827562817] [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: [0.824600239579695, 0.8235349199565007] Fitting Results: (array([0.82241721, 0.13971405]), 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: [0.8235349199565007, 0.82337673701727] Fitting Results: (array([0.82315945, 0.0469334 ]), 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: [0.824600239579695, 0.8235349199565007, 0.82337673701727] Fitting Results: (array([0.82274366, 0.11612012]), array([2.98598038e-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: [0.7732478871204194, 0.7730447210873308] Fitting Results: (array([0.77283156, 0.02664473]), 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: [0.7730447210873308, 0.7728588827562817] Fitting Results: (array([0.77260361, 0.05513885]), 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: [0.7732478871204194, 0.7730447210873308, 0.7728588827562817] Fitting Results: (array([0.77273131, 0.03389072]), array([2.81632407e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8231594527600846, 0.0004158048808035319] Vacancy Formation Energy: [0.7726036103235219, 0.00012770862179527345] FIRE Uncertainty: 1.74228762262e-06 [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" 0.8231594527600846 "source-unit" "eV" "source-std-uncert-value" 0.0004158048808035319 } "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" 5.67090641707 "source-unit" "angstrom" } "host-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "host-c" { "source-value" 5.67090641707 "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" 0.7726036103235219 "source-unit" "eV" "source-std-uncert-value" 0.00012770862179527345 } "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" 5.67090641707 "source-unit" "angstrom" } "host-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "host-c" { "source-value" 5.67090641707 "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" -5.762655809768328 "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" 5.67090641707 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.67090641707 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.67090641707 "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" ] } } ]