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: Fe Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 bcc [2.8296494334936138] 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 18:17:39 -1086.438151 0.6366 MDMin: 1 18:17:41 -1086.509398 0.4665 MDMin: 2 18:17:42 -1086.626236 0.2722 MDMin: 3 18:17:43 -1086.673660 0.0632 MDMin: 4 18:17:45 -1086.676343 0.0739 MDMin: 5 18:17:46 -1086.677324 0.0575 MDMin: 6 18:17:48 -1086.678279 0.0301 MDMin: 7 18:17:48 -1086.678656 0.0223 MDMin: 8 18:17:49 -1086.678918 0.0209 MDMin: 9 18:17:51 -1086.679033 0.0187 MDMin: 10 18:17:51 -1086.679089 0.0121 MDMin: 11 18:17:52 -1086.679165 0.0102 MDMin: 12 18:17:52 -1086.679232 0.0183 MDMin: 13 18:17:52 -1086.679266 0.0102 MDMin: 14 18:17:53 -1086.679291 0.0070 MDMin: 15 18:17:54 -1086.679323 0.0064 MDMin: 16 18:17:55 -1086.679356 0.0082 MDMin: 17 18:17:56 -1086.679372 0.0090 MDMin: 18 18:17:57 -1086.679380 0.0040 MDMin: 19 18:17:58 -1086.679395 0.0033 MDMin: 20 18:17:58 -1086.679414 0.0050 MDMin: 21 18:17:59 -1086.679431 0.0044 MDMin: 22 18:17:59 -1086.679436 0.0048 MDMin: 23 18:18:00 -1086.679437 0.0024 MDMin: 24 18:18:01 -1086.679441 0.0029 MDMin: 25 18:18:03 -1086.679444 0.0026 MDMin: 26 18:18:05 -1086.679446 0.0027 MDMin: 27 18:18:06 -1086.679448 0.0029 MDMin: 28 18:18:07 -1086.679450 0.0031 MDMin: 29 18:18:09 -1086.679452 0.0033 MDMin: 30 18:18:11 -1086.679453 0.0035 MDMin: 31 18:18:12 -1086.679454 0.0038 MDMin: 32 18:18:14 -1086.679455 0.0041 MDMin: 33 18:18:16 -1086.679456 0.0044 MDMin: 34 18:18:18 -1086.679457 0.0046 MDMin: 35 18:18:21 -1086.679458 0.0049 MDMin: 36 18:18:25 -1086.679459 0.0054 MDMin: 37 18:18:27 -1086.679460 0.0058 MDMin: 38 18:18:32 -1086.679460 0.0060 MDMin: 39 18:18:36 -1086.679461 0.0064 MDMin: 40 18:18:38 -1086.679461 0.0068 MDMin: 41 18:18:41 -1086.679462 0.0073 MDMin: 42 18:18:44 -1086.679463 0.0077 MDMin: 43 18:18:48 -1086.679463 0.0081 MDMin: 44 18:18:52 -1086.679464 0.0085 MDMin: 45 18:18:57 -1086.679465 0.0091 MDMin: 46 18:19:00 -1086.679465 0.0096 MDMin: 47 18:19:05 -1086.679466 0.0099 MDMin: 48 18:19:10 -1086.679466 0.0103 MDMin: 49 18:19:16 -1086.679467 0.0109 MDMin: 50 18:19:21 -1086.679467 0.0114 MDMin: 51 18:19:25 -1086.679468 0.0118 MDMin: 52 18:19:30 -1086.679468 0.0122 MDMin: 53 18:19:36 -1086.679469 0.0126 MDMin: 54 18:19:41 -1086.679469 0.0131 MDMin: 55 18:19:45 -1086.679470 0.0136 MDMin: 56 18:19:47 -1086.679470 0.0139 MDMin: 57 18:19:50 -1086.679471 0.0143 MDMin: 58 18:19:54 -1086.679472 0.0155 MDMin: 59 18:19:58 -1086.679472 0.0167 MDMin: 60 18:20:01 -1086.679473 0.0177 MDMin: 61 18:20:02 -1086.679473 0.0187 MDMin: 62 18:20:04 -1086.679474 0.0200 MDMin: 63 18:20:06 -1086.679474 0.0214 MDMin: 64 18:20:08 -1086.679475 0.0227 MDMin: 65 18:20:09 -1086.679475 0.0239 MDMin: 66 18:20:10 -1086.679476 0.0252 MDMin: 67 18:20:11 -1086.679476 0.0267 MDMin: 68 18:20:12 -1086.679477 0.0283 MDMin: 69 18:20:13 -1086.679477 0.0263 MDMin: 70 18:20:15 -1086.679476 0.0262 MDMin: 71 18:20:17 -1086.679472 0.0260 MDMin: 72 18:20:20 -1086.679464 0.0259 MDMin: 73 18:20:22 -1086.679456 0.0257 MDMin: 74 18:20:24 -1086.679452 0.0255 MDMin: 75 18:20:25 -1086.679450 0.0254 MDMin: 76 18:20:28 -1086.679444 0.0251 MDMin: 77 18:20:29 -1086.679435 0.0246 MDMin: 78 18:20:31 -1086.679425 0.0238 MDMin: 79 18:20:32 -1086.679421 0.0234 MDMin: 80 18:20:34 -1086.679419 0.0232 MDMin: 81 18:20:35 -1086.679414 0.0227 MDMin: 82 18:20:36 -1086.679406 0.0219 MDMin: 83 18:20:37 -1086.679399 0.0210 MDMin: 84 18:20:39 -1086.679396 0.0206 MDMin: 85 18:20:42 -1086.679392 0.0201 MDMin: 86 18:20:43 -1086.679386 0.0193 MDMin: 87 18:20:44 -1086.679379 0.0184 MDMin: 88 18:20:45 -1086.679375 0.0178 MDMin: 89 18:20:46 -1086.679372 0.0175 MDMin: 90 18:20:47 -1086.679367 0.0168 MDMin: 91 18:20:49 -1086.679360 0.0158 MDMin: 92 18:20:51 -1086.679352 0.0146 MDMin: 93 18:20:52 -1086.679349 0.0142 MDMin: 94 18:20:54 -1086.679347 0.0139 MDMin: 95 18:20:56 -1086.679343 0.0133 MDMin: 96 18:20:57 -1086.679336 0.0123 MDMin: 97 18:20:59 -1086.679328 0.0125 MDMin: 98 18:21:01 -1086.679321 0.0134 MDMin: 99 18:21:02 -1086.679320 0.0136 MDMin: 100 18:21:03 -1086.679316 0.0142 MDMin: 101 18:21:04 -1086.679310 0.0151 MDMin: 102 18:21:05 -1086.679305 0.0160 MDMin: 103 18:21:06 -1086.679303 0.0165 MDMin: 104 18:21:07 -1086.679301 0.0170 MDMin: 105 18:21:10 -1086.679297 0.0178 MDMin: 106 18:21:12 -1086.679293 0.0189 MDMin: 107 18:21:13 -1086.679289 0.0197 MDMin: 108 18:21:14 -1086.679288 0.0202 MDMin: 109 18:21:15 -1086.679285 0.0211 MDMin: 110 18:21:15 -1086.679281 0.0223 MDMin: 111 18:21:15 -1086.679278 0.0237 MDMin: 112 18:21:16 -1086.679276 0.0246 MDMin: 113 18:21:17 -1086.679274 0.0254 MDMin: 114 18:21:19 -1086.679271 0.0266 MDMin: 115 18:21:20 -1086.679268 0.0284 MDMin: 116 18:21:21 -1086.679265 0.0301 MDMin: 117 18:21:22 -1086.679264 0.0311 MDMin: 118 18:21:22 -1086.679262 0.0324 MDMin: 119 18:21:23 -1086.679259 0.0342 MDMin: 120 18:21:23 -1086.679257 0.0365 MDMin: 121 18:21:25 -1086.679255 0.0383 MDMin: 122 18:21:26 -1086.679254 0.0396 MDMin: 123 18:21:28 -1086.679252 0.0415 MDMin: 124 18:21:29 -1086.679250 0.0441 MDMin: 125 18:21:30 -1086.679248 0.0467 MDMin: 126 18:21:31 -1086.679246 0.0485 MDMin: 127 18:21:31 -1086.679245 0.0503 MDMin: 128 18:21:31 -1086.679243 0.0528 MDMin: 129 18:21:32 -1086.679241 0.0557 MDMin: 130 18:21:32 -1086.679240 0.0580 MDMin: 131 18:21:33 -1086.679239 0.0597 MDMin: 132 18:21:34 -1086.679238 0.0618 MDMin: 133 18:21:35 -1086.679236 0.0642 MDMin: 134 18:21:35 -1086.679235 0.0624 MDMin: 135 18:21:36 -1086.679234 0.0634 MDMin: 136 18:21:37 -1086.679233 0.0624 MDMin: 137 18:21:38 -1086.679232 0.0615 MDMin: 138 18:21:39 -1086.679231 0.0600 MDMin: 139 18:21:41 -1086.679230 0.0586 MDMin: 140 18:21:42 -1086.679226 0.0178 MDMin: 141 18:21:44 -1086.679217 0.0179 MDMin: 142 18:21:45 -1086.679191 0.0184 MDMin: 143 18:21:47 -1086.679150 0.0193 MDMin: 144 18:21:49 -1086.679101 0.0203 MDMin: 145 18:21:50 -1086.679072 0.0208 MDMin: 146 18:21:52 -1086.679063 0.0210 MDMin: 147 18:21:53 -1086.679038 0.0213 MDMin: 148 18:21:53 -1086.679011 0.0216 MDMin: 149 18:21:54 -1086.678993 0.0217 MDMin: 150 18:21:56 -1086.678978 0.0218 MDMin: 151 18:21:58 -1086.678957 0.0218 MDMin: 152 18:21:59 -1086.678932 0.0217 MDMin: 153 18:22:00 -1086.678912 0.0215 MDMin: 154 18:22:01 -1086.678900 0.0214 MDMin: 155 18:22:03 -1086.678883 0.0211 MDMin: 156 18:22:05 -1086.678861 0.0207 MDMin: 157 18:22:06 -1086.678841 0.0202 MDMin: 158 18:22:07 -1086.678829 0.0199 MDMin: 159 18:22:09 -1086.678816 0.0195 MDMin: 160 18:22:10 -1086.678799 0.0189 MDMin: 161 18:22:11 -1086.678779 0.0182 MDMin: 162 18:22:13 -1086.678766 0.0177 MDMin: 163 18:22:14 -1086.678757 0.0177 MDMin: 164 18:22:15 -1086.678743 0.0187 MDMin: 165 18:22:16 -1086.678726 0.0201 MDMin: 166 18:22:18 -1086.678711 0.0214 MDMin: 167 18:22:19 -1086.678702 0.0222 MDMin: 168 18:22:20 -1086.678692 0.0232 MDMin: 169 18:22:22 -1086.678678 0.0247 MDMin: 170 18:22:22 -1086.678664 0.0263 MDMin: 171 18:22:22 -1086.678655 0.0275 MDMin: 172 18:22:23 -1086.678647 0.0286 MDMin: 173 18:22:23 -1086.678637 0.0301 MDMin: 174 18:22:23 -1086.678625 0.0321 MDMin: 175 18:22:24 -1086.678614 0.0340 MDMin: 176 18:22:25 -1086.678607 0.0353 MDMin: 177 18:22:26 -1086.678600 0.0369 MDMin: 178 18:22:27 -1086.678590 0.0390 MDMin: 179 18:22:29 -1086.678580 0.0415 MDMin: 180 18:22:30 -1086.678573 0.0435 MDMin: 181 18:22:31 -1086.678567 0.0451 MDMin: 182 18:22:32 -1086.678560 0.0474 MDMin: 183 18:22:33 -1086.678551 0.0502 MDMin: 184 18:22:34 -1086.678543 0.0528 MDMin: 185 18:22:35 -1086.678538 0.0548 MDMin: 186 18:22:36 -1086.678533 0.0568 MDMin: 187 18:22:37 -1086.678526 0.0594 MDMin: 188 18:22:38 -1086.678519 0.0621 MDMin: 189 18:22:38 -1086.678513 0.0641 MDMin: 190 18:22:39 -1086.678509 0.0657 MDMin: 191 18:22:39 -1086.678504 0.0635 MDMin: 192 18:22:40 -1086.678498 0.0627 MDMin: 193 18:22:40 -1086.678492 0.0619 MDMin: 194 18:22:41 -1086.678489 0.0610 MDMin: 195 18:22:41 -1086.678484 0.0598 MDMin: 196 18:22:41 -1086.678479 0.0578 MDMin: 197 18:22:42 -1086.678474 0.0555 MDMin: 198 18:22:43 -1086.678471 0.0537 MDMin: 199 18:22:45 -1086.678468 0.0518 MDMin: 200 18:22:46 -1086.678463 0.0492 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1086.678447 Iterations: 16 Function evaluations: 32 Formation Energy: 2.0447191590405964 Migration Energy: 0.7934576725551779 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:22:55 -1882.791577 0.6352 MDMin: 1 18:22:56 -1882.862655 0.4660 MDMin: 2 18:22:58 -1882.979589 0.2725 MDMin: 3 18:22:59 -1883.027166 0.0635 MDMin: 4 18:23:01 -1883.029773 0.0742 MDMin: 5 18:23:03 -1883.030725 0.0576 MDMin: 6 18:23:04 -1883.031695 0.0294 MDMin: 7 18:23:06 -1883.032108 0.0222 MDMin: 8 18:23:07 -1883.032403 0.0244 MDMin: 9 18:23:08 -1883.032538 0.0193 MDMin: 10 18:23:10 -1883.032609 0.0120 MDMin: 11 18:23:11 -1883.032705 0.0106 MDMin: 12 18:23:13 -1883.032795 0.0200 MDMin: 13 18:23:14 -1883.032842 0.0112 MDMin: 14 18:23:16 -1883.032874 0.0072 MDMin: 15 18:23:18 -1883.032921 0.0074 MDMin: 16 18:23:19 -1883.032973 0.0099 MDMin: 17 18:23:19 -1883.033000 0.0124 MDMin: 18 18:23:20 -1883.033013 0.0042 MDMin: 19 18:23:21 -1883.033039 0.0050 MDMin: 20 18:23:21 -1883.033071 0.0041 MDMin: 21 18:23:23 -1883.033103 0.0058 MDMin: 22 18:23:25 -1883.033114 0.0066 MDMin: 23 18:23:26 -1883.033117 0.0028 MDMin: 24 18:23:27 -1883.033126 0.0029 MDMin: 25 18:23:29 -1883.033132 0.0027 MDMin: 26 18:23:31 -1883.033137 0.0018 MDMin: 27 18:23:32 -1883.033144 0.0019 MDMin: 28 18:23:34 -1883.033149 0.0022 MDMin: 29 18:23:35 -1883.033153 0.0022 MDMin: 30 18:23:37 -1883.033156 0.0023 MDMin: 31 18:23:38 -1883.033160 0.0024 MDMin: 32 18:23:39 -1883.033163 0.0027 MDMin: 33 18:23:41 -1883.033166 0.0029 MDMin: 34 18:23:43 -1883.033168 0.0030 MDMin: 35 18:23:44 -1883.033170 0.0032 MDMin: 36 18:23:46 -1883.033172 0.0035 MDMin: 37 18:23:47 -1883.033174 0.0038 MDMin: 38 18:23:49 -1883.033175 0.0040 MDMin: 39 18:23:50 -1883.033177 0.0042 MDMin: 40 18:23:52 -1883.033178 0.0046 MDMin: 41 18:23:53 -1883.033180 0.0050 MDMin: 42 18:23:55 -1883.033181 0.0053 MDMin: 43 18:23:56 -1883.033181 0.0055 MDMin: 44 18:23:58 -1883.033182 0.0059 MDMin: 45 18:24:00 -1883.033184 0.0063 MDMin: 46 18:24:02 -1883.033185 0.0068 MDMin: 47 18:24:03 -1883.033185 0.0070 MDMin: 48 18:24:06 -1883.033186 0.0074 MDMin: 49 18:24:08 -1883.033187 0.0078 MDMin: 50 18:24:09 -1883.033187 0.0083 MDMin: 51 18:24:11 -1883.033188 0.0086 MDMin: 52 18:24:13 -1883.033188 0.0089 MDMin: 53 18:24:15 -1883.033189 0.0094 MDMin: 54 18:24:17 -1883.033190 0.0099 MDMin: 55 18:24:19 -1883.033190 0.0103 MDMin: 56 18:24:21 -1883.033191 0.0108 MDMin: 57 18:24:22 -1883.033191 0.0116 MDMin: 58 18:24:24 -1883.033192 0.0128 MDMin: 59 18:24:25 -1883.033193 0.0139 MDMin: 60 18:24:26 -1883.033193 0.0148 MDMin: 61 18:24:27 -1883.033194 0.0157 MDMin: 62 18:24:27 -1883.033194 0.0170 MDMin: 63 18:24:27 -1883.033195 0.0184 MDMin: 64 18:24:28 -1883.033196 0.0196 MDMin: 65 18:24:28 -1883.033196 0.0207 MDMin: 66 18:24:29 -1883.033197 0.0221 MDMin: 67 18:24:30 -1883.033197 0.0237 MDMin: 68 18:24:32 -1883.033198 0.0253 MDMin: 69 18:24:34 -1883.033198 0.0267 MDMin: 70 18:24:35 -1883.033199 0.0281 MDMin: 71 18:24:37 -1883.033200 0.0299 MDMin: 72 18:24:39 -1883.033200 0.0318 MDMin: 73 18:24:40 -1883.033200 0.0226 MDMin: 74 18:24:42 -1883.033198 0.0226 MDMin: 75 18:24:43 -1883.033193 0.0224 MDMin: 76 18:24:45 -1883.033185 0.0222 MDMin: 77 18:24:46 -1883.033177 0.0222 MDMin: 78 18:24:48 -1883.033173 0.0221 MDMin: 79 18:24:50 -1883.033169 0.0221 MDMin: 80 18:24:51 -1883.033162 0.0220 MDMin: 81 18:24:52 -1883.033153 0.0217 MDMin: 82 18:24:52 -1883.033147 0.0215 MDMin: 83 18:24:52 -1883.033144 0.0214 MDMin: 84 18:24:53 -1883.033138 0.0211 MDMin: 85 18:24:54 -1883.033129 0.0207 MDMin: 86 18:24:55 -1883.033119 0.0201 MDMin: 87 18:24:57 -1883.033114 0.0199 MDMin: 88 18:24:58 -1883.033112 0.0197 MDMin: 89 18:25:00 -1883.033106 0.0193 MDMin: 90 18:25:02 -1883.033097 0.0186 MDMin: 91 18:25:03 -1883.033084 0.0176 MDMin: 92 18:25:04 -1883.033071 0.0163 MDMin: 93 18:25:05 -1883.033068 0.0160 MDMin: 94 18:25:05 -1883.033066 0.0159 MDMin: 95 18:25:06 -1883.033062 0.0154 MDMin: 96 18:25:06 -1883.033055 0.0148 MDMin: 97 18:25:07 -1883.033050 0.0142 MDMin: 98 18:25:07 -1883.033047 0.0139 MDMin: 99 18:25:08 -1883.033043 0.0135 MDMin: 100 18:25:08 -1883.033038 0.0130 MDMin: 101 18:25:09 -1883.033032 0.0139 MDMin: 102 18:25:09 -1883.033029 0.0144 MDMin: 103 18:25:09 -1883.033026 0.0149 MDMin: 104 18:25:10 -1883.033022 0.0155 MDMin: 105 18:25:11 -1883.033017 0.0165 MDMin: 106 18:25:11 -1883.033012 0.0174 MDMin: 107 18:25:11 -1883.033010 0.0180 MDMin: 108 18:25:12 -1883.033007 0.0186 MDMin: 109 18:25:12 -1883.033003 0.0195 MDMin: 110 18:25:14 -1883.032999 0.0207 MDMin: 111 18:25:15 -1883.032996 0.0216 MDMin: 112 18:25:16 -1883.032993 0.0223 MDMin: 113 18:25:17 -1883.032990 0.0233 MDMin: 114 18:25:18 -1883.032986 0.0246 MDMin: 115 18:25:19 -1883.032983 0.0260 MDMin: 116 18:25:20 -1883.032981 0.0270 MDMin: 117 18:25:22 -1883.032978 0.0280 MDMin: 118 18:25:24 -1883.032975 0.0295 MDMin: 119 18:25:25 -1883.032972 0.0313 MDMin: 120 18:25:27 -1883.032969 0.0328 MDMin: 121 18:25:29 -1883.032968 0.0340 MDMin: 122 18:25:31 -1883.032965 0.0356 MDMin: 123 18:25:33 -1883.032962 0.0377 MDMin: 124 18:25:35 -1883.032960 0.0399 MDMin: 125 18:25:37 -1883.032958 0.0415 MDMin: 126 18:25:38 -1883.032956 0.0432 MDMin: 127 18:25:39 -1883.032954 0.0454 MDMin: 128 18:25:41 -1883.032951 0.0480 MDMin: 129 18:25:42 -1883.032949 0.0502 MDMin: 130 18:25:44 -1883.032948 0.0520 MDMin: 131 18:25:45 -1883.032946 0.0542 MDMin: 132 18:25:45 -1883.032944 0.0568 MDMin: 133 18:25:45 -1883.032942 0.0593 MDMin: 134 18:25:45 -1883.032941 0.0612 MDMin: 135 18:25:46 -1883.032939 0.0630 MDMin: 136 18:25:46 -1883.032938 0.0651 MDMin: 137 18:25:46 -1883.032936 0.0632 MDMin: 138 18:25:47 -1883.032935 0.0629 MDMin: 139 18:25:47 -1883.032933 0.0623 MDMin: 140 18:25:47 -1883.032932 0.0614 MDMin: 141 18:25:48 -1883.032931 0.0599 MDMin: 142 18:25:48 -1883.032929 0.0583 MDMin: 143 18:25:50 -1883.032928 0.0568 MDMin: 144 18:25:53 -1883.032927 0.0550 MDMin: 145 18:25:53 -1883.032904 0.0174 MDMin: 146 18:25:55 -1883.032893 0.0172 MDMin: 147 18:25:56 -1883.032865 0.0173 MDMin: 148 18:25:58 -1883.032821 0.0181 MDMin: 149 18:25:59 -1883.032772 0.0189 MDMin: 150 18:26:00 -1883.032747 0.0193 MDMin: 151 18:26:01 -1883.032739 0.0194 MDMin: 152 18:26:03 -1883.032713 0.0198 MDMin: 153 18:26:04 -1883.032680 0.0201 MDMin: 154 18:26:06 -1883.032655 0.0203 MDMin: 155 18:26:08 -1883.032643 0.0204 MDMin: 156 18:26:10 -1883.032623 0.0204 MDMin: 157 18:26:11 -1883.032594 0.0204 MDMin: 158 18:26:13 -1883.032566 0.0203 MDMin: 159 18:26:15 -1883.032553 0.0202 MDMin: 160 18:26:16 -1883.032541 0.0200 MDMin: 161 18:26:18 -1883.032521 0.0197 MDMin: 162 18:26:20 -1883.032496 0.0192 MDMin: 163 18:26:21 -1883.032476 0.0187 MDMin: 164 18:26:23 -1883.032467 0.0185 MDMin: 165 18:26:25 -1883.032452 0.0181 MDMin: 166 18:26:27 -1883.032431 0.0177 MDMin: 167 18:26:29 -1883.032409 0.0195 MDMin: 168 18:26:31 -1883.032398 0.0205 MDMin: 169 18:26:33 -1883.032391 0.0211 MDMin: 170 18:26:33 -1883.032377 0.0225 MDMin: 171 18:26:35 -1883.032358 0.0245 MDMin: 172 18:26:37 -1883.032338 0.0270 MDMin: 173 18:26:39 -1883.032328 0.0282 MDMin: 174 18:26:40 -1883.032323 0.0290 MDMin: 175 18:26:41 -1883.032312 0.0307 MDMin: 176 18:26:42 -1883.032295 0.0335 MDMin: 177 18:26:44 -1883.032275 0.0374 MDMin: 178 18:26:45 -1883.032253 0.0425 MDMin: 179 18:26:46 -1883.032241 0.0457 MDMin: 180 18:26:47 -1883.032239 0.0465 MDMin: 181 18:26:49 -1883.032230 0.0491 MDMin: 182 18:26:49 -1883.032224 0.0511 MDMin: 183 18:26:50 -1883.032218 0.0531 MDMin: 184 18:26:51 -1883.032211 0.0555 MDMin: 185 18:26:52 -1883.032204 0.0583 MDMin: 186 18:26:53 -1883.032198 0.0606 MDMin: 187 18:26:55 -1883.032193 0.0624 MDMin: 188 18:26:56 -1883.032187 0.0643 MDMin: 189 18:26:57 -1883.032181 0.0625 MDMin: 190 18:26:58 -1883.032175 0.0621 MDMin: 191 18:26:59 -1883.032171 0.0616 MDMin: 192 18:26:59 -1883.032167 0.0608 MDMin: 193 18:27:00 -1883.032161 0.0596 MDMin: 194 18:27:01 -1883.032156 0.0578 MDMin: 195 18:27:03 -1883.032152 0.0562 MDMin: 196 18:27:04 -1883.032149 0.0546 MDMin: 197 18:27:05 -1883.032144 0.0525 MDMin: 198 18:27:06 -1883.032139 0.0498 MDMin: 199 18:27:06 -1883.032135 0.0474 MDMin: 200 18:27:07 -1883.032133 0.0456 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1883.032126 Iterations: 18 Function evaluations: 36 Formation Energy: 2.045119524191932 Migration Energy: 0.7928954980495746 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 18:27:17 -2994.185975 0.6353 MDMin: 1 18:27:18 -2994.257083 0.4661 MDMin: 2 18:27:19 -2994.374078 0.2725 MDMin: 3 18:27:21 -2994.421747 0.0636 MDMin: 4 18:27:22 -2994.424346 0.0749 MDMin: 5 18:27:24 -2994.425317 0.0581 MDMin: 6 18:27:25 -2994.426290 0.0294 MDMin: 7 18:27:27 -2994.426696 0.0220 MDMin: 8 18:27:28 -2994.426997 0.0233 MDMin: 9 18:27:30 -2994.427146 0.0206 MDMin: 10 18:27:31 -2994.427220 0.0120 MDMin: 11 18:27:33 -2994.427322 0.0107 MDMin: 12 18:27:34 -2994.427422 0.0208 MDMin: 13 18:27:36 -2994.427477 0.0125 MDMin: 14 18:27:38 -2994.427512 0.0071 MDMin: 15 18:27:40 -2994.427567 0.0074 MDMin: 16 18:27:41 -2994.427627 0.0105 MDMin: 17 18:27:43 -2994.427665 0.0150 MDMin: 18 18:27:45 -2994.427681 0.0042 MDMin: 19 18:27:47 -2994.427712 0.0035 MDMin: 20 18:27:48 -2994.427755 0.0053 MDMin: 21 18:27:50 -2994.427795 0.0074 MDMin: 22 18:27:51 -2994.427808 0.0054 MDMin: 23 18:27:53 -2994.427812 0.0030 MDMin: 24 18:27:54 -2994.427825 0.0025 MDMin: 25 18:27:56 -2994.427838 0.0033 MDMin: 26 18:27:58 -2994.427846 0.0027 MDMin: 27 18:27:59 -2994.427852 0.0016 MDMin: 28 18:28:01 -2994.427860 0.0018 MDMin: 29 18:28:02 -2994.427869 0.0024 MDMin: 30 18:28:03 -2994.427875 0.0025 MDMin: 31 18:28:04 -2994.427879 0.0018 MDMin: 32 18:28:06 -2994.427884 0.0019 MDMin: 33 18:28:07 -2994.427890 0.0021 MDMin: 34 18:28:07 -2994.427896 0.0024 MDMin: 35 18:28:08 -2994.427898 0.0024 MDMin: 36 18:28:10 -2994.427901 0.0025 MDMin: 37 18:28:12 -2994.427905 0.0028 MDMin: 38 18:28:14 -2994.427909 0.0035 MDMin: 39 18:28:15 -2994.427911 0.0032 MDMin: 40 18:28:16 -2994.427912 0.0033 MDMin: 41 18:28:17 -2994.427914 0.0036 MDMin: 42 18:28:19 -2994.427917 0.0039 MDMin: 43 18:28:21 -2994.427919 0.0042 MDMin: 44 18:28:23 -2994.427920 0.0043 MDMin: 45 18:28:25 -2994.427921 0.0046 MDMin: 46 18:28:27 -2994.427923 0.0050 MDMin: 47 18:28:28 -2994.427926 0.0056 MDMin: 48 18:28:30 -2994.427927 0.0059 MDMin: 49 18:28:31 -2994.427927 0.0060 MDMin: 50 18:28:33 -2994.427928 0.0064 MDMin: 51 18:28:35 -2994.427930 0.0070 MDMin: 52 18:28:36 -2994.427932 0.0080 MDMin: 53 18:28:37 -2994.427934 0.0095 MDMin: 54 18:28:37 -2994.427934 0.0101 MDMin: 55 18:28:38 -2994.427935 0.0106 MDMin: 56 18:28:38 -2994.427936 0.0116 MDMin: 57 18:28:39 -2994.427937 0.0133 MDMin: 58 18:28:39 -2994.427938 0.0153 MDMin: 59 18:28:39 -2994.427939 0.0165 MDMin: 60 18:28:40 -2994.427939 0.0171 MDMin: 61 18:28:40 -2994.427940 0.0185 MDMin: 62 18:28:40 -2994.427941 0.0208 MDMin: 63 18:28:41 -2994.427942 0.0240 MDMin: 64 18:28:41 -2994.427944 0.0278 MDMin: 65 18:28:42 -2994.427944 0.0296 MDMin: 66 18:28:42 -2994.427945 0.0302 MDMin: 67 18:28:43 -2994.427945 0.0322 MDMin: 68 18:28:43 -2994.427946 0.0348 MDMin: 69 18:28:44 -2994.427947 0.0209 MDMin: 70 18:28:44 -2994.427945 0.0208 MDMin: 71 18:28:45 -2994.427939 0.0205 MDMin: 72 18:28:45 -2994.427930 0.0204 MDMin: 73 18:28:46 -2994.427922 0.0204 MDMin: 74 18:28:47 -2994.427918 0.0203 MDMin: 75 18:28:47 -2994.427912 0.0203 MDMin: 76 18:28:48 -2994.427903 0.0202 MDMin: 77 18:28:48 -2994.427895 0.0201 MDMin: 78 18:28:49 -2994.427890 0.0200 MDMin: 79 18:28:49 -2994.427885 0.0199 MDMin: 80 18:28:50 -2994.427878 0.0197 MDMin: 81 18:28:51 -2994.427869 0.0194 MDMin: 82 18:28:53 -2994.427862 0.0192 MDMin: 83 18:28:54 -2994.427859 0.0191 MDMin: 84 18:28:55 -2994.427852 0.0189 MDMin: 85 18:28:57 -2994.427843 0.0185 MDMin: 86 18:29:00 -2994.427835 0.0181 MDMin: 87 18:29:01 -2994.427831 0.0179 MDMin: 88 18:29:03 -2994.427827 0.0177 MDMin: 89 18:29:05 -2994.427819 0.0173 MDMin: 90 18:29:06 -2994.427811 0.0168 MDMin: 91 18:29:07 -2994.427806 0.0165 MDMin: 92 18:29:09 -2994.427803 0.0163 MDMin: 93 18:29:10 -2994.427798 0.0159 MDMin: 94 18:29:12 -2994.427790 0.0153 MDMin: 95 18:29:13 -2994.427782 0.0147 MDMin: 96 18:29:15 -2994.427779 0.0145 MDMin: 97 18:29:16 -2994.427775 0.0142 MDMin: 98 18:29:18 -2994.427770 0.0137 MDMin: 99 18:29:20 -2994.427763 0.0143 MDMin: 100 18:29:21 -2994.427758 0.0150 MDMin: 101 18:29:23 -2994.427755 0.0155 MDMin: 102 18:29:24 -2994.427751 0.0162 MDMin: 103 18:29:25 -2994.427745 0.0174 MDMin: 104 18:29:27 -2994.427739 0.0186 MDMin: 105 18:29:28 -2994.427736 0.0193 MDMin: 106 18:29:30 -2994.427733 0.0199 MDMin: 107 18:29:32 -2994.427729 0.0210 MDMin: 108 18:29:33 -2994.427723 0.0224 MDMin: 109 18:29:34 -2994.427719 0.0238 MDMin: 110 18:29:36 -2994.427716 0.0246 MDMin: 111 18:29:38 -2994.427713 0.0256 MDMin: 112 18:29:40 -2994.427709 0.0271 MDMin: 113 18:29:41 -2994.427705 0.0289 MDMin: 114 18:29:43 -2994.427702 0.0303 MDMin: 115 18:29:45 -2994.427700 0.0313 MDMin: 116 18:29:46 -2994.427697 0.0328 MDMin: 117 18:29:48 -2994.427693 0.0350 MDMin: 118 18:29:49 -2994.427689 0.0372 MDMin: 119 18:29:51 -2994.427687 0.0387 MDMin: 120 18:29:52 -2994.427685 0.0402 MDMin: 121 18:29:53 -2994.427682 0.0424 MDMin: 122 18:29:54 -2994.427679 0.0450 MDMin: 123 18:29:54 -2994.427676 0.0473 MDMin: 124 18:29:55 -2994.427675 0.0490 MDMin: 125 18:29:57 -2994.427672 0.0511 MDMin: 126 18:29:58 -2994.427670 0.0539 MDMin: 127 18:30:00 -2994.427667 0.0567 MDMin: 128 18:30:02 -2994.427665 0.0586 MDMin: 129 18:30:04 -2994.427664 0.0604 MDMin: 130 18:30:06 -2994.427662 0.0627 MDMin: 131 18:30:08 -2994.427659 0.0652 MDMin: 132 18:30:10 -2994.427657 0.0630 MDMin: 133 18:30:12 -2994.427656 0.0641 MDMin: 134 18:30:13 -2994.427654 0.0631 MDMin: 135 18:30:15 -2994.427653 0.0620 MDMin: 136 18:30:17 -2994.427651 0.0606 MDMin: 137 18:30:18 -2994.427650 0.0594 MDMin: 138 18:30:19 -2994.427648 0.0579 MDMin: 139 18:30:21 -2994.427647 0.0557 MDMin: 140 18:30:23 -2994.427645 0.0531 MDMin: 141 18:30:25 -2994.427637 0.0179 MDMin: 142 18:30:27 -2994.427628 0.0178 MDMin: 143 18:30:28 -2994.427601 0.0174 MDMin: 144 18:30:29 -2994.427562 0.0172 MDMin: 145 18:30:31 -2994.427525 0.0178 MDMin: 146 18:30:33 -2994.427507 0.0180 MDMin: 147 18:30:34 -2994.427489 0.0182 MDMin: 148 18:30:34 -2994.427461 0.0186 MDMin: 149 18:30:35 -2994.427428 0.0189 MDMin: 150 18:30:35 -2994.427404 0.0191 MDMin: 151 18:30:37 -2994.427392 0.0192 MDMin: 152 18:30:39 -2994.427370 0.0193 MDMin: 153 18:30:41 -2994.427340 0.0194 MDMin: 154 18:30:42 -2994.427310 0.0193 MDMin: 155 18:30:44 -2994.427297 0.0192 MDMin: 156 18:30:45 -2994.427284 0.0191 MDMin: 157 18:30:46 -2994.427264 0.0189 MDMin: 158 18:30:47 -2994.427238 0.0185 MDMin: 159 18:30:49 -2994.427217 0.0182 MDMin: 160 18:30:50 -2994.427209 0.0180 MDMin: 161 18:30:52 -2994.427194 0.0176 MDMin: 162 18:30:53 -2994.427172 0.0180 MDMin: 163 18:30:54 -2994.427149 0.0200 MDMin: 164 18:30:56 -2994.427138 0.0210 MDMin: 165 18:30:57 -2994.427131 0.0218 MDMin: 166 18:30:59 -2994.427117 0.0232 MDMin: 167 18:31:00 -2994.427097 0.0255 MDMin: 168 18:31:01 -2994.427076 0.0282 MDMin: 169 18:31:02 -2994.427066 0.0297 MDMin: 170 18:31:03 -2994.427061 0.0305 MDMin: 171 18:31:04 -2994.427050 0.0324 MDMin: 172 18:31:04 -2994.427033 0.0354 MDMin: 173 18:31:05 -2994.427013 0.0397 MDMin: 174 18:31:05 -2994.426991 0.0449 MDMin: 175 18:31:05 -2994.426983 0.0475 MDMin: 176 18:31:06 -2994.426980 0.0482 MDMin: 177 18:31:06 -2994.426972 0.0508 MDMin: 178 18:31:07 -2994.426965 0.0532 MDMin: 179 18:31:07 -2994.426958 0.0554 MDMin: 180 18:31:08 -2994.426952 0.0576 MDMin: 181 18:31:08 -2994.426945 0.0599 MDMin: 182 18:31:09 -2994.426939 0.0623 MDMin: 183 18:31:10 -2994.426933 0.0643 MDMin: 184 18:31:11 -2994.426928 0.0621 MDMin: 185 18:31:11 -2994.426922 0.0617 MDMin: 186 18:31:11 -2994.426916 0.0612 MDMin: 187 18:31:12 -2994.426911 0.0604 MDMin: 188 18:31:12 -2994.426907 0.0593 MDMin: 189 18:31:13 -2994.426902 0.0580 MDMin: 190 18:31:13 -2994.426897 0.0563 MDMin: 191 18:31:13 -2994.426892 0.0543 MDMin: 192 18:31:14 -2994.426888 0.0524 MDMin: 193 18:31:16 -2994.426884 0.0505 MDMin: 194 18:31:18 -2994.426880 0.0482 MDMin: 195 18:31:20 -2994.426876 0.0457 MDMin: 196 18:31:21 -2994.426873 0.0434 MDMin: 197 18:31:23 -2994.426869 0.0413 MDMin: 198 18:31:24 -2994.426866 0.0390 MDMin: 199 18:31:26 -2994.426862 0.0367 MDMin: 200 18:31:27 -2994.426859 0.0346 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2994.426853 Iterations: 18 Function evaluations: 36 Formation Energy: 2.045226609085603 Migration Energy: 0.7925293157113629 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7934576725551779, 2.0447191590405964] [6, 0.7928954980495746, 2.045119524191932] [7, 0.7925293157113629, 2.045226609085603] [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: [0.7934576725551779, 0.7928954980495746] Fitting Results: (array([0.79212328, 0.16679903]), 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: [0.7928954980495746, 0.7925293157113629] Fitting Results: (array([0.79190652, 0.21361982]), 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: [0.7934576725551779, 0.7928954980495746, 0.7925293157113629] Fitting Results: (array([0.79202611, 0.18038942]), array([1.82244413e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.0447191590405964, 2.045119524191932] Fitting Results: (array([ 2.04566948, -0.11878966]), 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: [2.045119524191932, 2.045226609085603] Fitting Results: (array([ 2.04540874, -0.06247012]), 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: [2.0447191590405964, 2.045119524191932, 2.045226609085603] Fitting Results: (array([ 2.04555259, -0.10244213]), array([2.63690753e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7919065174038531, 0.00011958862834093864] Vacancy Formation Energy: [2.0454087377236574, 0.00014385011832329653] 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" 0.7919065174038531 "source-unit" "eV" "source-std-uncert-value" 0.00011958862834093864 } "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" 2.8296494334936138 "source-unit" "angstrom" } "host-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } } { "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" 2.0454087377236574 "source-unit" "eV" "source-std-uncert-value" 0.00014385011832329653 } "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" 2.8296494334936138 "source-unit" "angstrom" } "host-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "host-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.7511375445216 "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" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8296494334936138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8296494334936138 "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" [ "Fe" ] } } ]