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: Ag MEAM_LAMMPS_LeeShimBaskes_2003_Ag__MO_969318541747_001 fcc [4.07293501496315] 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 12:03:32 -723.990282 2.0215 MDMin: 1 12:03:33 -724.280953 1.4939 MDMin: 2 12:03:33 -724.667349 0.4730 MDMin: 3 12:03:34 -724.783901 0.1974 MDMin: 4 12:03:34 -724.809956 0.1689 MDMin: 5 12:03:34 -724.826476 0.1400 MDMin: 6 12:03:35 -724.836673 0.2966 MDMin: 7 12:03:35 -724.839582 0.0938 MDMin: 8 12:03:36 -724.843112 0.0839 MDMin: 9 12:03:36 -724.847151 0.0815 MDMin: 10 12:03:37 -724.850927 0.0994 MDMin: 11 12:03:38 -724.853355 0.1030 MDMin: 12 12:03:39 -724.854777 0.0508 MDMin: 13 12:03:40 -724.856493 0.0454 MDMin: 14 12:03:40 -724.858523 0.0444 MDMin: 15 12:03:41 -724.860525 0.0580 MDMin: 16 12:03:42 -724.861813 0.0664 MDMin: 17 12:03:43 -724.862329 0.0273 MDMin: 18 12:03:44 -724.863121 0.0248 MDMin: 19 12:03:45 -724.864131 0.0231 MDMin: 20 12:03:46 -724.865263 0.0204 MDMin: 21 12:03:47 -724.866381 0.0274 MDMin: 22 12:03:47 -724.867061 0.0733 MDMin: 23 12:03:48 -724.867115 0.0482 MDMin: 24 12:03:49 -724.867289 0.0146 MDMin: 25 12:03:50 -724.867497 0.0137 MDMin: 26 12:03:51 -724.867773 0.0131 MDMin: 27 12:03:52 -724.868096 0.0124 MDMin: 28 12:03:53 -724.868416 0.0183 MDMin: 29 12:03:54 -724.868595 0.0275 MDMin: 30 12:03:55 -724.868634 0.0117 MDMin: 31 12:03:56 -724.868727 0.0107 MDMin: 32 12:03:56 -724.868838 0.0103 MDMin: 33 12:03:57 -724.868965 0.0099 MDMin: 34 12:03:58 -724.869088 0.0123 MDMin: 35 12:03:59 -724.869168 0.0117 MDMin: 36 12:04:00 -724.869211 0.0089 MDMin: 37 12:04:01 -724.869268 0.0086 MDMin: 38 12:04:02 -724.869341 0.0082 MDMin: 39 12:04:03 -724.869424 0.0078 MDMin: 40 12:04:04 -724.869499 0.0124 MDMin: 41 12:04:05 -724.869531 0.0071 MDMin: 42 12:04:06 -724.869550 0.0069 MDMin: 43 12:04:07 -724.869581 0.0067 MDMin: 44 12:04:07 -724.869621 0.0064 MDMin: 45 12:04:08 -724.869668 0.0060 MDMin: 46 12:04:09 -724.869719 0.0055 MDMin: 47 12:04:09 -724.869767 0.0096 MDMin: 48 12:04:10 -724.869787 0.0112 MDMin: 49 12:04:11 -724.869791 0.0064 MDMin: 50 12:04:12 -724.869801 0.0055 MDMin: 51 12:04:13 -724.869816 0.0057 MDMin: 52 12:04:13 -724.869834 0.0059 MDMin: 53 12:04:14 -724.869855 0.0063 MDMin: 54 12:04:15 -724.869875 0.0069 MDMin: 55 12:04:16 -724.869890 0.0097 MDMin: 56 12:04:17 -724.869896 0.0076 MDMin: 57 12:04:18 -724.869904 0.0080 MDMin: 58 12:04:19 -724.869915 0.0085 MDMin: 59 12:04:20 -724.869927 0.0093 MDMin: 60 12:04:20 -724.869940 0.0102 MDMin: 61 12:04:21 -724.869950 0.0112 MDMin: 62 12:04:22 -724.869957 0.0119 MDMin: 63 12:04:23 -724.869961 0.0125 MDMin: 64 12:04:24 -724.869967 0.0133 MDMin: 65 12:04:25 -724.869975 0.0144 MDMin: 66 12:04:26 -724.869984 0.0159 MDMin: 67 12:04:28 -724.869992 0.0176 MDMin: 68 12:04:28 -724.869999 0.0190 MDMin: 69 12:04:29 -724.870003 0.0200 MDMin: 70 12:04:30 -724.870007 0.0211 MDMin: 71 12:04:31 -724.870013 0.0226 MDMin: 72 12:04:31 -724.870019 0.0246 MDMin: 73 12:04:32 -724.870026 0.0267 MDMin: 74 12:04:33 -724.870031 0.0286 MDMin: 75 12:04:34 -724.870035 0.0299 MDMin: 76 12:04:34 -724.870039 0.0312 MDMin: 77 12:04:35 -724.870043 0.0327 MDMin: 78 12:04:36 -724.870048 0.0345 MDMin: 79 12:04:37 -724.870054 0.0364 MDMin: 80 12:04:38 -724.870058 0.0378 MDMin: 81 12:04:38 -724.870062 0.0386 MDMin: 82 12:04:40 -724.870065 0.0394 MDMin: 83 12:04:40 -724.870069 0.0402 MDMin: 84 12:04:42 -724.870073 0.0409 MDMin: 85 12:04:42 -724.870078 0.0413 MDMin: 86 12:04:43 -724.870081 0.0414 MDMin: 87 12:04:45 -724.870084 0.0413 MDMin: 88 12:04:46 -724.870086 0.0411 MDMin: 89 12:04:47 -724.870090 0.0407 MDMin: 90 12:04:47 -724.870094 0.0399 MDMin: 91 12:04:48 -724.870097 0.0389 MDMin: 92 12:04:49 -724.870100 0.0381 MDMin: 93 12:04:50 -724.870102 0.0375 MDMin: 94 12:04:51 -724.870104 0.0365 MDMin: 95 12:04:52 -724.870107 0.0352 MDMin: 96 12:04:52 -724.870110 0.0336 MDMin: 97 12:04:53 -724.870112 0.0325 MDMin: 98 12:04:53 -724.870113 0.0318 MDMin: 99 12:04:54 -724.870114 0.0309 MDMin: 100 12:04:55 -724.870116 0.0295 MDMin: 101 12:04:56 -724.870119 0.0276 MDMin: 102 12:04:57 -724.870121 0.0259 MDMin: 103 12:04:58 -724.870121 0.0253 MDMin: 104 12:04:59 -724.870122 0.0245 MDMin: 105 12:05:00 -724.870123 0.0235 MDMin: 106 12:05:00 -724.870124 0.0221 MDMin: 107 12:05:02 -724.870125 0.0206 MDMin: 108 12:05:03 -724.870125 0.0198 MDMin: 109 12:05:03 -724.870125 0.0194 MDMin: 110 12:05:03 -724.870125 0.0187 MDMin: 111 12:05:04 -724.870125 0.0177 MDMin: 112 12:05:04 -724.870125 0.0164 MDMin: 113 12:05:05 -724.870124 0.0150 MDMin: 114 12:05:06 -724.870123 0.0182 MDMin: 115 12:05:07 -724.870122 0.0138 MDMin: 116 12:05:08 -724.870122 0.0133 MDMin: 117 12:05:08 -724.870120 0.0129 MDMin: 118 12:05:09 -724.870119 0.0129 MDMin: 119 12:05:10 -724.870117 0.0128 MDMin: 120 12:05:11 -724.870116 0.0128 MDMin: 121 12:05:11 -724.870114 0.0127 MDMin: 122 12:05:12 -724.870113 0.0126 MDMin: 123 12:05:13 -724.870110 0.0126 MDMin: 124 12:05:14 -724.870010 0.0320 MDMin: 125 12:05:15 -724.869967 0.0317 MDMin: 126 12:05:15 -724.869885 0.0312 MDMin: 127 12:05:15 -724.869768 0.0303 MDMin: 128 12:05:16 -724.869627 0.0292 MDMin: 129 12:05:17 -724.869477 0.0279 MDMin: 130 12:05:18 -724.869336 0.0265 MDMin: 131 12:05:18 -724.869264 0.0289 MDMin: 132 12:05:19 -724.869251 0.0255 MDMin: 133 12:05:20 -724.869214 0.0250 MDMin: 134 12:05:21 -724.869173 0.0245 MDMin: 135 12:05:21 -724.869127 0.0239 MDMin: 136 12:05:22 -724.869080 0.0232 MDMin: 137 12:05:23 -724.869044 0.0226 MDMin: 138 12:05:24 -724.869021 0.0221 MDMin: 139 12:05:24 -724.868998 0.0221 MDMin: 140 12:05:25 -724.868972 0.0228 MDMin: 141 12:05:26 -724.868944 0.0234 MDMin: 142 12:05:27 -724.868921 0.0240 MDMin: 143 12:05:27 -724.868905 0.0243 MDMin: 144 12:05:28 -724.868892 0.0246 MDMin: 145 12:05:29 -724.868878 0.0248 MDMin: 146 12:05:29 -724.868863 0.0250 MDMin: 147 12:05:30 -724.868849 0.0252 MDMin: 148 12:05:30 -724.868838 0.0252 MDMin: 149 12:05:31 -724.868831 0.0251 MDMin: 150 12:05:32 -724.868824 0.0250 MDMin: 151 12:05:33 -724.868817 0.0248 MDMin: 152 12:05:33 -724.868809 0.0245 MDMin: 153 12:05:34 -724.868803 0.0242 MDMin: 154 12:05:35 -724.868799 0.0238 MDMin: 155 12:05:36 -724.868796 0.0235 MDMin: 156 12:05:37 -724.868793 0.0230 MDMin: 157 12:05:38 -724.868791 0.0225 MDMin: 158 12:05:38 -724.868788 0.0219 MDMin: 159 12:05:39 -724.868787 0.0213 MDMin: 160 12:05:40 -724.868786 0.0208 MDMin: 161 12:05:40 -724.868786 0.0208 MDMin: 162 12:05:41 -724.868786 0.0214 MDMin: 163 12:05:41 -724.868787 0.0220 MDMin: 164 12:05:42 -724.868788 0.0227 MDMin: 165 12:05:43 -724.868790 0.0232 MDMin: 166 12:05:43 -724.868791 0.0236 MDMin: 167 12:05:44 -724.868793 0.0241 MDMin: 168 12:05:45 -724.868796 0.0247 MDMin: 169 12:05:45 -724.868799 0.0253 MDMin: 170 12:05:47 -724.868802 0.0259 MDMin: 171 12:05:47 -724.868805 0.0264 MDMin: 172 12:05:47 -724.868808 0.0268 MDMin: 173 12:05:48 -724.868812 0.0274 MDMin: 174 12:05:49 -724.868817 0.0279 MDMin: 175 12:05:50 -724.868822 0.0285 MDMin: 176 12:05:51 -724.868826 0.0289 MDMin: 177 12:05:52 -724.868831 0.0294 MDMin: 178 12:05:53 -724.868836 0.0298 MDMin: 179 12:05:54 -724.868841 0.0303 MDMin: 180 12:05:54 -724.868848 0.0308 MDMin: 181 12:05:55 -724.868854 0.0312 MDMin: 182 12:05:56 -724.868859 0.0316 MDMin: 183 12:05:57 -724.868865 0.0319 MDMin: 184 12:05:58 -724.868872 0.0323 MDMin: 185 12:05:58 -724.868879 0.0327 MDMin: 186 12:05:59 -724.868887 0.0330 MDMin: 187 12:06:00 -724.868893 0.0332 MDMin: 188 12:06:01 -724.868900 0.0334 MDMin: 189 12:06:02 -724.868907 0.0337 MDMin: 190 12:06:03 -724.868916 0.0338 MDMin: 191 12:06:03 -724.868925 0.0340 MDMin: 192 12:06:04 -724.868933 0.0341 MDMin: 193 12:06:05 -724.868940 0.0341 MDMin: 194 12:06:05 -724.868948 0.0342 MDMin: 195 12:06:06 -724.868958 0.0342 MDMin: 196 12:06:07 -724.868968 0.0341 MDMin: 197 12:06:07 -724.868977 0.0340 MDMin: 198 12:06:09 -724.868985 0.0339 MDMin: 199 12:06:09 -724.868994 0.0337 MDMin: 200 12:06:10 -724.869004 0.0335 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 724.885557 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9445188619417877 Migration Energy: 0.9199242917760557 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:06:14 -1419.385315 2.0288 MDMin: 1 12:06:14 -1419.677925 1.4976 MDMin: 2 12:06:15 -1420.065920 0.4724 MDMin: 3 12:06:17 -1420.183005 0.1975 MDMin: 4 12:06:18 -1420.209282 0.1696 MDMin: 5 12:06:19 -1420.225885 0.1395 MDMin: 6 12:06:20 -1420.236076 0.2939 MDMin: 7 12:06:21 -1420.238971 0.0933 MDMin: 8 12:06:22 -1420.242451 0.0835 MDMin: 9 12:06:23 -1420.246391 0.0817 MDMin: 10 12:06:24 -1420.250013 0.0998 MDMin: 11 12:06:24 -1420.252285 0.0991 MDMin: 12 12:06:25 -1420.253636 0.0505 MDMin: 13 12:06:26 -1420.255286 0.0451 MDMin: 14 12:06:27 -1420.257242 0.0433 MDMin: 15 12:06:28 -1420.259180 0.0570 MDMin: 16 12:06:29 -1420.260441 0.0651 MDMin: 17 12:06:30 -1420.260968 0.0266 MDMin: 18 12:06:31 -1420.261768 0.0239 MDMin: 19 12:06:32 -1420.262807 0.0228 MDMin: 20 12:06:33 -1420.264002 0.0212 MDMin: 21 12:06:34 -1420.265216 0.0325 MDMin: 22 12:06:35 -1420.265944 0.0680 MDMin: 23 12:06:36 -1420.266032 0.0404 MDMin: 24 12:06:36 -1420.266294 0.0160 MDMin: 25 12:06:37 -1420.266607 0.0131 MDMin: 26 12:06:38 -1420.267015 0.0137 MDMin: 27 12:06:39 -1420.267489 0.0144 MDMin: 28 12:06:39 -1420.267943 0.0252 MDMin: 29 12:06:40 -1420.268182 0.0232 MDMin: 30 12:06:41 -1420.268303 0.0107 MDMin: 31 12:06:42 -1420.268500 0.0104 MDMin: 32 12:06:43 -1420.268763 0.0100 MDMin: 33 12:06:44 -1420.269077 0.0095 MDMin: 34 12:06:45 -1420.269428 0.0089 MDMin: 35 12:06:46 -1420.269796 0.0082 MDMin: 36 12:06:47 -1420.270159 0.0161 MDMin: 37 12:06:48 -1420.270361 0.0586 MDMin: 38 12:06:49 -1420.270374 0.0391 MDMin: 39 12:06:49 -1420.270419 0.0068 MDMin: 40 12:06:50 -1420.270466 0.0067 MDMin: 41 12:06:51 -1420.270536 0.0065 MDMin: 42 12:06:52 -1420.270624 0.0062 MDMin: 43 12:06:52 -1420.270727 0.0058 MDMin: 44 12:06:53 -1420.270835 0.0101 MDMin: 45 12:06:54 -1420.270912 0.0222 MDMin: 46 12:06:54 -1420.270926 0.0080 MDMin: 47 12:06:55 -1420.270958 0.0050 MDMin: 48 12:06:56 -1420.270994 0.0043 MDMin: 49 12:06:57 -1420.271034 0.0050 MDMin: 50 12:06:58 -1420.271074 0.0069 MDMin: 51 12:06:58 -1420.271107 0.0086 MDMin: 52 12:06:59 -1420.271130 0.0050 MDMin: 53 12:07:00 -1420.271151 0.0048 MDMin: 54 12:07:00 -1420.271176 0.0050 MDMin: 55 12:07:01 -1420.271204 0.0052 MDMin: 56 12:07:01 -1420.271230 0.0075 MDMin: 57 12:07:02 -1420.271248 0.0069 MDMin: 58 12:07:03 -1420.271262 0.0058 MDMin: 59 12:07:04 -1420.271278 0.0060 MDMin: 60 12:07:04 -1420.271297 0.0063 MDMin: 61 12:07:05 -1420.271316 0.0067 MDMin: 62 12:07:06 -1420.271334 0.0081 MDMin: 63 12:07:07 -1420.271345 0.0074 MDMin: 64 12:07:07 -1420.271356 0.0077 MDMin: 65 12:07:08 -1420.271367 0.0081 MDMin: 66 12:07:08 -1420.271381 0.0086 MDMin: 67 12:07:09 -1420.271395 0.0092 MDMin: 68 12:07:10 -1420.271407 0.0099 MDMin: 69 12:07:10 -1420.271415 0.0104 MDMin: 70 12:07:11 -1420.271423 0.0109 MDMin: 71 12:07:12 -1420.271432 0.0116 MDMin: 72 12:07:13 -1420.271442 0.0125 MDMin: 73 12:07:13 -1420.271452 0.0135 MDMin: 74 12:07:14 -1420.271461 0.0145 MDMin: 75 12:07:15 -1420.271468 0.0153 MDMin: 76 12:07:16 -1420.271474 0.0162 MDMin: 77 12:07:16 -1420.271480 0.0173 MDMin: 78 12:07:17 -1420.271488 0.0186 MDMin: 79 12:07:18 -1420.271496 0.0201 MDMin: 80 12:07:19 -1420.271502 0.0215 MDMin: 81 12:07:20 -1420.271507 0.0226 MDMin: 82 12:07:20 -1420.271512 0.0238 MDMin: 83 12:07:21 -1420.271517 0.0252 MDMin: 84 12:07:22 -1420.271523 0.0268 MDMin: 85 12:07:22 -1420.271529 0.0285 MDMin: 86 12:07:23 -1420.271533 0.0299 MDMin: 87 12:07:23 -1420.271537 0.0310 MDMin: 88 12:07:23 -1420.271541 0.0322 MDMin: 89 12:07:24 -1420.271545 0.0335 MDMin: 90 12:07:24 -1420.271549 0.0348 MDMin: 91 12:07:25 -1420.271553 0.0360 MDMin: 92 12:07:25 -1420.271556 0.0368 MDMin: 93 12:07:25 -1420.271559 0.0376 MDMin: 94 12:07:26 -1420.271562 0.0384 MDMin: 95 12:07:26 -1420.271566 0.0391 MDMin: 96 12:07:27 -1420.271569 0.0397 MDMin: 97 12:07:27 -1420.271572 0.0401 MDMin: 98 12:07:28 -1420.271574 0.0403 MDMin: 99 12:07:29 -1420.271577 0.0404 MDMin: 100 12:07:29 -1420.271580 0.0404 MDMin: 101 12:07:30 -1420.271583 0.0402 MDMin: 102 12:07:30 -1420.271585 0.0399 MDMin: 103 12:07:31 -1420.271587 0.0396 MDMin: 104 12:07:32 -1420.271589 0.0391 MDMin: 105 12:07:32 -1420.271591 0.0385 MDMin: 106 12:07:33 -1420.271594 0.0376 MDMin: 107 12:07:34 -1420.271596 0.0368 MDMin: 108 12:07:34 -1420.271597 0.0361 MDMin: 109 12:07:35 -1420.271599 0.0354 MDMin: 110 12:07:35 -1420.271600 0.0343 MDMin: 111 12:07:35 -1420.271602 0.0332 MDMin: 112 12:07:36 -1420.271603 0.0321 MDMin: 113 12:07:36 -1420.271604 0.0313 MDMin: 114 12:07:36 -1420.271605 0.0304 MDMin: 115 12:07:36 -1420.271606 0.0293 MDMin: 116 12:07:36 -1420.271608 0.0280 MDMin: 117 12:07:37 -1420.271608 0.0269 MDMin: 118 12:07:37 -1420.271609 0.0262 MDMin: 119 12:07:37 -1420.271609 0.0253 MDMin: 120 12:07:37 -1420.271610 0.0243 MDMin: 121 12:07:37 -1420.271610 0.0231 MDMin: 122 12:07:37 -1420.271610 0.0220 MDMin: 123 12:07:38 -1420.271610 0.0213 MDMin: 124 12:07:38 -1420.271610 0.0207 MDMin: 125 12:07:38 -1420.271610 0.0198 MDMin: 126 12:07:38 -1420.271609 0.0187 MDMin: 127 12:07:38 -1420.271609 0.0178 MDMin: 128 12:07:39 -1420.271608 0.0172 MDMin: 129 12:07:39 -1420.271607 0.0166 MDMin: 130 12:07:39 -1420.271606 0.0160 MDMin: 131 12:07:40 -1420.271605 0.0151 MDMin: 132 12:07:40 -1420.271603 0.0143 MDMin: 133 12:07:41 -1420.271602 0.0137 MDMin: 134 12:07:41 -1420.271601 0.0133 MDMin: 135 12:07:42 -1420.271599 0.0129 MDMin: 136 12:07:43 -1420.271597 0.0128 MDMin: 137 12:07:44 -1420.271594 0.0128 MDMin: 138 12:07:44 -1420.271591 0.0127 MDMin: 139 12:07:45 -1420.271502 0.0318 MDMin: 140 12:07:45 -1420.271459 0.0316 MDMin: 141 12:07:46 -1420.271375 0.0311 MDMin: 142 12:07:46 -1420.271255 0.0302 MDMin: 143 12:07:46 -1420.271109 0.0291 MDMin: 144 12:07:47 -1420.270951 0.0278 MDMin: 145 12:07:47 -1420.270799 0.0263 MDMin: 146 12:07:47 -1420.270707 0.0324 MDMin: 147 12:07:48 -1420.270692 0.0252 MDMin: 148 12:07:48 -1420.270651 0.0247 MDMin: 149 12:07:48 -1420.270611 0.0242 MDMin: 150 12:07:49 -1420.270565 0.0236 MDMin: 151 12:07:49 -1420.270519 0.0229 MDMin: 152 12:07:50 -1420.270481 0.0223 MDMin: 153 12:07:50 -1420.270454 0.0218 MDMin: 154 12:07:50 -1420.270430 0.0214 MDMin: 155 12:07:51 -1420.270404 0.0215 MDMin: 156 12:07:51 -1420.270376 0.0221 MDMin: 157 12:07:52 -1420.270351 0.0227 MDMin: 158 12:07:52 -1420.270333 0.0230 MDMin: 159 12:07:53 -1420.270319 0.0233 MDMin: 160 12:07:53 -1420.270304 0.0235 MDMin: 161 12:07:53 -1420.270289 0.0237 MDMin: 162 12:07:53 -1420.270274 0.0239 MDMin: 163 12:07:54 -1420.270262 0.0239 MDMin: 164 12:07:54 -1420.270254 0.0239 MDMin: 165 12:07:54 -1420.270246 0.0238 MDMin: 166 12:07:55 -1420.270239 0.0237 MDMin: 167 12:07:55 -1420.270231 0.0235 MDMin: 168 12:07:56 -1420.270224 0.0232 MDMin: 169 12:07:56 -1420.270220 0.0229 MDMin: 170 12:07:56 -1420.270216 0.0226 MDMin: 171 12:07:57 -1420.270213 0.0222 MDMin: 172 12:07:57 -1420.270210 0.0217 MDMin: 173 12:07:57 -1420.270208 0.0212 MDMin: 174 12:07:58 -1420.270206 0.0206 MDMin: 175 12:07:58 -1420.270206 0.0202 MDMin: 176 12:07:58 -1420.270205 0.0197 MDMin: 177 12:07:59 -1420.270205 0.0199 MDMin: 178 12:07:59 -1420.270206 0.0205 MDMin: 179 12:07:59 -1420.270207 0.0211 MDMin: 180 12:08:00 -1420.270209 0.0216 MDMin: 181 12:08:00 -1420.270210 0.0221 MDMin: 182 12:08:00 -1420.270212 0.0226 MDMin: 183 12:08:01 -1420.270215 0.0231 MDMin: 184 12:08:01 -1420.270218 0.0237 MDMin: 185 12:08:01 -1420.270222 0.0243 MDMin: 186 12:08:01 -1420.270225 0.0247 MDMin: 187 12:08:02 -1420.270229 0.0252 MDMin: 188 12:08:02 -1420.270233 0.0257 MDMin: 189 12:08:02 -1420.270238 0.0262 MDMin: 190 12:08:03 -1420.270243 0.0268 MDMin: 191 12:08:03 -1420.270248 0.0272 MDMin: 192 12:08:03 -1420.270253 0.0276 MDMin: 193 12:08:04 -1420.270258 0.0281 MDMin: 194 12:08:04 -1420.270264 0.0286 MDMin: 195 12:08:04 -1420.270271 0.0290 MDMin: 196 12:08:05 -1420.270277 0.0295 MDMin: 197 12:08:05 -1420.270283 0.0298 MDMin: 198 12:08:05 -1420.270289 0.0302 MDMin: 199 12:08:06 -1420.270297 0.0305 MDMin: 200 12:08:06 -1420.270305 0.0309 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1420.274234 Iterations: 17 Function evaluations: 34 Formation Energy: 0.9439949016111768 Migration Energy: 0.9317708870617025 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:08:07 -2456.782878 2.0332 MDMin: 1 12:08:07 -2457.076634 1.5001 MDMin: 2 12:08:08 -2457.465616 0.4724 MDMin: 3 12:08:08 -2457.582803 0.1976 MDMin: 4 12:08:08 -2457.609033 0.1697 MDMin: 5 12:08:09 -2457.625644 0.1396 MDMin: 6 12:08:09 -2457.635860 0.2938 MDMin: 7 12:08:09 -2457.638771 0.0932 MDMin: 8 12:08:09 -2457.642258 0.0835 MDMin: 9 12:08:10 -2457.646203 0.0819 MDMin: 10 12:08:10 -2457.649823 0.1003 MDMin: 11 12:08:10 -2457.652081 0.0991 MDMin: 12 12:08:11 -2457.653416 0.0506 MDMin: 13 12:08:11 -2457.655045 0.0451 MDMin: 14 12:08:11 -2457.656968 0.0433 MDMin: 15 12:08:12 -2457.658855 0.0571 MDMin: 16 12:08:12 -2457.660051 0.0641 MDMin: 17 12:08:12 -2457.660539 0.0261 MDMin: 18 12:08:13 -2457.661304 0.0238 MDMin: 19 12:08:13 -2457.662297 0.0220 MDMin: 20 12:08:13 -2457.663441 0.0187 MDMin: 21 12:08:14 -2457.664644 0.0196 MDMin: 22 12:08:14 -2457.665643 0.0631 MDMin: 23 12:08:15 -2457.665824 0.0128 MDMin: 24 12:08:15 -2457.666166 0.0132 MDMin: 25 12:08:15 -2457.666601 0.0117 MDMin: 26 12:08:16 -2457.667097 0.0134 MDMin: 27 12:08:16 -2457.667556 0.0290 MDMin: 28 12:08:16 -2457.667756 0.0170 MDMin: 29 12:08:17 -2457.667884 0.0098 MDMin: 30 12:08:17 -2457.668084 0.0096 MDMin: 31 12:08:17 -2457.668349 0.0092 MDMin: 32 12:08:18 -2457.668670 0.0087 MDMin: 33 12:08:18 -2457.669028 0.0097 MDMin: 34 12:08:18 -2457.669356 0.0276 MDMin: 35 12:08:19 -2457.669452 0.0106 MDMin: 36 12:08:19 -2457.669526 0.0073 MDMin: 37 12:08:19 -2457.669641 0.0072 MDMin: 38 12:08:20 -2457.669796 0.0069 MDMin: 39 12:08:20 -2457.669985 0.0066 MDMin: 40 12:08:21 -2457.670200 0.0062 MDMin: 41 12:08:21 -2457.670421 0.0161 MDMin: 42 12:08:21 -2457.670539 0.0271 MDMin: 43 12:08:22 -2457.670553 0.0181 MDMin: 44 12:08:22 -2457.670596 0.0053 MDMin: 45 12:08:22 -2457.670658 0.0051 MDMin: 46 12:08:23 -2457.670742 0.0048 MDMin: 47 12:08:23 -2457.670844 0.0045 MDMin: 48 12:08:23 -2457.670955 0.0091 MDMin: 49 12:08:23 -2457.671041 0.0179 MDMin: 50 12:08:24 -2457.671065 0.0040 MDMin: 51 12:08:24 -2457.671109 0.0041 MDMin: 52 12:08:24 -2457.671168 0.0042 MDMin: 53 12:08:25 -2457.671238 0.0044 MDMin: 54 12:08:25 -2457.671314 0.0075 MDMin: 55 12:08:26 -2457.671372 0.0156 MDMin: 56 12:08:26 -2457.671389 0.0049 MDMin: 57 12:08:26 -2457.671419 0.0050 MDMin: 58 12:08:26 -2457.671458 0.0053 MDMin: 59 12:08:27 -2457.671506 0.0056 MDMin: 60 12:08:27 -2457.671557 0.0067 MDMin: 61 12:08:27 -2457.671595 0.0127 MDMin: 62 12:08:28 -2457.671608 0.0065 MDMin: 63 12:08:28 -2457.671628 0.0068 MDMin: 64 12:08:28 -2457.671656 0.0071 MDMin: 65 12:08:29 -2457.671689 0.0077 MDMin: 66 12:08:29 -2457.671726 0.0085 MDMin: 67 12:08:29 -2457.671765 0.0095 MDMin: 68 12:08:29 -2457.671796 0.0185 MDMin: 69 12:08:30 -2457.671804 0.0108 MDMin: 70 12:08:30 -2457.671816 0.0114 MDMin: 71 12:08:31 -2457.671833 0.0121 MDMin: 72 12:08:31 -2457.671853 0.0132 MDMin: 73 12:08:31 -2457.671875 0.0147 MDMin: 74 12:08:32 -2457.671897 0.0164 MDMin: 75 12:08:32 -2457.671912 0.0179 MDMin: 76 12:08:32 -2457.671917 0.0183 MDMin: 77 12:08:33 -2457.671926 0.0192 MDMin: 78 12:08:33 -2457.671938 0.0206 MDMin: 79 12:08:33 -2457.671952 0.0224 MDMin: 80 12:08:33 -2457.671968 0.0247 MDMin: 81 12:08:34 -2457.671984 0.0274 MDMin: 82 12:08:34 -2457.671999 0.0327 MDMin: 83 12:08:34 -2457.672004 0.0310 MDMin: 84 12:08:35 -2457.672007 0.0316 MDMin: 85 12:08:35 -2457.672013 0.0326 MDMin: 86 12:08:35 -2457.672020 0.0339 MDMin: 87 12:08:35 -2457.672029 0.0355 MDMin: 88 12:08:36 -2457.672039 0.0372 MDMin: 89 12:08:36 -2457.672051 0.0386 MDMin: 90 12:08:36 -2457.672060 0.0409 MDMin: 91 12:08:37 -2457.672063 0.0394 MDMin: 92 12:08:37 -2457.672066 0.0394 MDMin: 93 12:08:38 -2457.672071 0.0393 MDMin: 94 12:08:38 -2457.672076 0.0390 MDMin: 95 12:08:38 -2457.672082 0.0383 MDMin: 96 12:08:39 -2457.672085 0.0378 MDMin: 97 12:08:39 -2457.672086 0.0375 MDMin: 98 12:08:39 -2457.672089 0.0369 MDMin: 99 12:08:40 -2457.672093 0.0360 MDMin: 100 12:08:40 -2457.672097 0.0345 MDMin: 101 12:08:40 -2457.672102 0.0325 MDMin: 102 12:08:41 -2457.672108 0.0300 MDMin: 103 12:08:41 -2457.672110 0.0429 MDMin: 104 12:08:41 -2457.672110 0.0285 MDMin: 105 12:08:42 -2457.672111 0.0279 MDMin: 106 12:08:42 -2457.672112 0.0272 MDMin: 107 12:08:42 -2457.672113 0.0261 MDMin: 108 12:08:43 -2457.672115 0.0247 MDMin: 109 12:08:43 -2457.672116 0.0233 MDMin: 110 12:08:43 -2457.672117 0.0225 MDMin: 111 12:08:44 -2457.672117 0.0220 MDMin: 112 12:08:44 -2457.672118 0.0212 MDMin: 113 12:08:45 -2457.672118 0.0201 MDMin: 114 12:08:45 -2457.672118 0.0188 MDMin: 115 12:08:45 -2457.672118 0.0173 MDMin: 116 12:08:45 -2457.672117 0.0215 MDMin: 117 12:08:46 -2457.672117 0.0162 MDMin: 118 12:08:46 -2457.672116 0.0157 MDMin: 119 12:08:47 -2457.672116 0.0151 MDMin: 120 12:08:47 -2457.672115 0.0144 MDMin: 121 12:08:47 -2457.672113 0.0136 MDMin: 122 12:08:47 -2457.672112 0.0131 MDMin: 123 12:08:48 -2457.672111 0.0129 MDMin: 124 12:08:48 -2457.672109 0.0129 MDMin: 125 12:08:48 -2457.672107 0.0128 MDMin: 126 12:08:49 -2457.671948 0.0316 MDMin: 127 12:08:49 -2457.671893 0.0313 MDMin: 128 12:08:49 -2457.671800 0.0307 MDMin: 129 12:08:49 -2457.671674 0.0297 MDMin: 130 12:08:50 -2457.671527 0.0285 MDMin: 131 12:08:50 -2457.671372 0.0271 MDMin: 132 12:08:50 -2457.671232 0.0257 MDMin: 133 12:08:50 -2457.671172 0.0264 MDMin: 134 12:08:51 -2457.671161 0.0249 MDMin: 135 12:08:51 -2457.671128 0.0245 MDMin: 136 12:08:51 -2457.671087 0.0239 MDMin: 137 12:08:52 -2457.671038 0.0232 MDMin: 138 12:08:52 -2457.670987 0.0225 MDMin: 139 12:08:53 -2457.670948 0.0218 MDMin: 140 12:08:53 -2457.670928 0.0215 MDMin: 141 12:08:53 -2457.670907 0.0211 MDMin: 142 12:08:54 -2457.670880 0.0205 MDMin: 143 12:08:54 -2457.670852 0.0202 MDMin: 144 12:08:54 -2457.670826 0.0209 MDMin: 145 12:08:54 -2457.670810 0.0214 MDMin: 146 12:08:55 -2457.670799 0.0217 MDMin: 147 12:08:55 -2457.670787 0.0220 MDMin: 148 12:08:55 -2457.670772 0.0224 MDMin: 149 12:08:55 -2457.670756 0.0228 MDMin: 150 12:08:56 -2457.670745 0.0230 MDMin: 151 12:08:56 -2457.670738 0.0230 MDMin: 152 12:08:56 -2457.670732 0.0231 MDMin: 153 12:08:57 -2457.670726 0.0231 MDMin: 154 12:08:57 -2457.670719 0.0230 MDMin: 155 12:08:58 -2457.670713 0.0228 MDMin: 156 12:08:58 -2457.670709 0.0226 MDMin: 157 12:08:58 -2457.670707 0.0224 MDMin: 158 12:08:59 -2457.670705 0.0221 MDMin: 159 12:08:59 -2457.670703 0.0218 MDMin: 160 12:08:59 -2457.670701 0.0213 MDMin: 161 12:08:59 -2457.670701 0.0208 MDMin: 162 12:09:00 -2457.670701 0.0204 MDMin: 163 12:09:00 -2457.670701 0.0206 MDMin: 164 12:09:01 -2457.670702 0.0212 MDMin: 165 12:09:01 -2457.670703 0.0219 MDMin: 166 12:09:01 -2457.670705 0.0227 MDMin: 167 12:09:02 -2457.670708 0.0235 MDMin: 168 12:09:02 -2457.670710 0.0240 MDMin: 169 12:09:02 -2457.670713 0.0245 MDMin: 170 12:09:03 -2457.670716 0.0252 MDMin: 171 12:09:03 -2457.670720 0.0259 MDMin: 172 12:09:03 -2457.670724 0.0266 MDMin: 173 12:09:04 -2457.670729 0.0272 MDMin: 174 12:09:04 -2457.670732 0.0277 MDMin: 175 12:09:04 -2457.670737 0.0282 MDMin: 176 12:09:05 -2457.670742 0.0288 MDMin: 177 12:09:05 -2457.670749 0.0295 MDMin: 178 12:09:05 -2457.670755 0.0300 MDMin: 179 12:09:05 -2457.670760 0.0304 MDMin: 180 12:09:06 -2457.670765 0.0308 MDMin: 181 12:09:06 -2457.670771 0.0313 MDMin: 182 12:09:06 -2457.670779 0.0318 MDMin: 183 12:09:06 -2457.670787 0.0322 MDMin: 184 12:09:07 -2457.670794 0.0326 MDMin: 185 12:09:07 -2457.670800 0.0328 MDMin: 186 12:09:07 -2457.670807 0.0331 MDMin: 187 12:09:08 -2457.670815 0.0334 MDMin: 188 12:09:08 -2457.670825 0.0336 MDMin: 189 12:09:09 -2457.670833 0.0338 MDMin: 190 12:09:09 -2457.670840 0.0339 MDMin: 191 12:09:09 -2457.670848 0.0340 MDMin: 192 12:09:10 -2457.670857 0.0340 MDMin: 193 12:09:10 -2457.670867 0.0340 MDMin: 194 12:09:10 -2457.670878 0.0339 MDMin: 195 12:09:10 -2457.670886 0.0339 MDMin: 196 12:09:11 -2457.670894 0.0338 MDMin: 197 12:09:11 -2457.670904 0.0336 MDMin: 198 12:09:11 -2457.670915 0.0333 MDMin: 199 12:09:12 -2457.670927 0.0330 MDMin: 200 12:09:12 -2457.670937 0.0327 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2457.686960 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9437815013779982 Migration Energy: 0.9192583948042738 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9199242917760557, 0.9445188619417877] [5, 0.9317708870617025, 0.9439949016111768] [6, 0.9192583948042738, 0.9437815013779982] [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: [0.9199242917760557, 0.9317708870617025] Fitting Results: (array([ 0.9442001 , -1.55365184]), 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: [0.9317708870617025, 0.9192583948042738] Fitting Results: (array([0.90207091, 3.7124977 ]), 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: [0.9199242917760557, 0.9317708870617025, 0.9192583948042738] Fitting Results: (array([ 0.92567122, -0.21448088]), array([9.61963314e-05]), 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: [0.9445188619417877, 0.9439949016111768] Fitting Results: (array([0.94344517, 0.06871611]), 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: [0.9439949016111768, 0.9437815013779982] Fitting Results: (array([0.94348837, 0.06331655]), 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: [0.9445188619417877, 0.9439949016111768, 0.9437815013779982] Fitting Results: (array([0.94346417, 0.06734301]), array([1.01131924e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9020709054396738, 0.023600311741244995] Vacancy Formation Energy: [0.9434883691895662, 2.4198175397449617e-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" 0.9020709054396738 "source-unit" "eV" "source-std-uncert-value" 0.023600311741244995 } "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" 4.07293501496315 "source-unit" "angstrom" } "host-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } } { "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" 0.9434883691895662 "source-unit" "eV" "source-std-uncert-value" 2.4198175397449617e-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" [ "fcc" ] } "host-a" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "host-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.400000000357187 "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" 4.07293501496315 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07293501496315 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07293501496315 "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" [ "Ag" ] } } ]