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: Ti MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 hcp [2.9133538724272507, 4.757486951738803] 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 10:30:06 -1199.691399 2.1513 MDMin: 1 10:30:07 -1200.018344 1.5644 MDMin: 2 10:30:08 -1200.435269 0.4556 MDMin: 3 10:30:10 -1200.555118 0.2989 MDMin: 4 10:30:12 -1200.571622 0.4508 MDMin: 5 10:30:13 -1200.579452 0.5200 MDMin: 6 10:30:14 -1200.582639 0.2349 MDMin: 7 10:30:14 -1200.585380 0.2073 MDMin: 8 10:30:15 -1200.587739 0.2188 MDMin: 9 10:30:16 -1200.590013 0.2311 MDMin: 10 10:30:17 -1200.591519 0.1550 MDMin: 11 10:30:19 -1200.592811 0.1050 MDMin: 12 10:30:20 -1200.594046 0.1171 MDMin: 13 10:30:23 -1200.595058 0.2082 MDMin: 14 10:30:24 -1200.595781 0.1806 MDMin: 15 10:30:26 -1200.596308 0.1080 MDMin: 16 10:30:28 -1200.596886 0.1094 MDMin: 17 10:30:29 -1200.597465 0.1341 MDMin: 18 10:30:30 -1200.597890 0.1334 MDMin: 19 10:30:31 -1200.598255 0.0792 MDMin: 20 10:30:33 -1200.598651 0.0803 MDMin: 21 10:30:35 -1200.599068 0.1007 MDMin: 22 10:30:37 -1200.599410 0.1154 MDMin: 23 10:30:39 -1200.599666 0.0634 MDMin: 24 10:30:41 -1200.599936 0.0606 MDMin: 25 10:30:42 -1200.600225 0.0761 MDMin: 26 10:30:44 -1200.600518 0.1008 MDMin: 27 10:30:45 -1200.600713 0.0590 MDMin: 28 10:30:47 -1200.600887 0.0508 MDMin: 29 10:30:49 -1200.601119 0.0575 MDMin: 30 10:30:51 -1200.601345 0.0825 MDMin: 31 10:30:53 -1200.601502 0.0644 MDMin: 32 10:30:55 -1200.601644 0.0457 MDMin: 33 10:30:56 -1200.601780 0.0462 MDMin: 34 10:30:58 -1200.601975 0.0685 MDMin: 35 10:30:59 -1200.602105 0.0633 MDMin: 36 10:31:00 -1200.602220 0.0419 MDMin: 37 10:31:02 -1200.602324 0.0343 MDMin: 38 10:31:03 -1200.602465 0.0489 MDMin: 39 10:31:04 -1200.602582 0.0547 MDMin: 40 10:31:07 -1200.602679 0.0421 MDMin: 41 10:31:08 -1200.602751 0.0282 MDMin: 42 10:31:10 -1200.602853 0.0360 MDMin: 43 10:31:10 -1200.602943 0.0434 MDMin: 44 10:31:12 -1200.603033 0.0452 MDMin: 45 10:31:14 -1200.603087 0.0287 MDMin: 46 10:31:15 -1200.603159 0.0303 MDMin: 47 10:31:17 -1200.603223 0.0339 MDMin: 48 10:31:19 -1200.603300 0.0406 MDMin: 49 10:31:20 -1200.603345 0.0285 MDMin: 50 10:31:22 -1200.603400 0.0252 MDMin: 51 10:31:23 -1200.603445 0.0237 MDMin: 52 10:31:24 -1200.603507 0.0296 MDMin: 53 10:31:26 -1200.603546 0.0244 MDMin: 54 10:31:27 -1200.603594 0.0212 MDMin: 55 10:31:28 -1200.603624 0.0171 MDMin: 56 10:31:31 -1200.603674 0.0205 MDMin: 57 10:31:33 -1200.603706 0.0183 MDMin: 58 10:31:35 -1200.603749 0.0179 MDMin: 59 10:31:37 -1200.603772 0.0149 MDMin: 60 10:31:38 -1200.603811 0.0150 MDMin: 61 10:31:40 -1200.603835 0.0155 MDMin: 62 10:31:42 -1200.603872 0.0143 MDMin: 63 10:31:43 -1200.603891 0.0139 MDMin: 64 10:31:45 -1200.603923 0.0122 MDMin: 65 10:31:47 -1200.603940 0.0127 MDMin: 66 10:31:48 -1200.603971 0.0117 MDMin: 67 10:31:50 -1200.603986 0.0120 MDMin: 68 10:31:52 -1200.604013 0.0110 MDMin: 69 10:31:54 -1200.604027 0.0120 MDMin: 70 10:31:55 -1200.604051 0.0109 MDMin: 71 10:31:56 -1200.604064 0.0120 MDMin: 72 10:31:58 -1200.604086 0.0108 MDMin: 73 10:31:59 -1200.604097 0.0119 MDMin: 74 10:32:01 -1200.604116 0.0107 MDMin: 75 10:32:02 -1200.604127 0.0118 MDMin: 76 10:32:04 -1200.604143 0.0106 MDMin: 77 10:32:04 -1200.604153 0.0118 MDMin: 78 10:32:06 -1200.604167 0.0105 MDMin: 79 10:32:09 -1200.604177 0.0117 MDMin: 80 10:32:10 -1200.604188 0.0104 MDMin: 81 10:32:11 -1200.604198 0.0116 MDMin: 82 10:32:13 -1200.604207 0.0103 MDMin: 83 10:32:14 -1200.604217 0.0115 MDMin: 84 10:32:15 -1200.604223 0.0101 MDMin: 85 10:32:17 -1200.604233 0.0114 MDMin: 86 10:32:19 -1200.604236 0.0100 MDMin: 87 10:32:21 -1200.604248 0.0056 MDMin: 88 10:32:22 -1200.604223 0.0136 MDMin: 89 10:32:23 -1200.604252 0.0084 MDMin: 90 10:32:24 -1200.604253 0.0121 MDMin: 91 10:32:25 -1200.604271 0.0071 MDMin: 92 10:32:26 -1200.604260 0.0133 MDMin: 93 10:32:28 -1200.604278 0.0087 MDMin: 94 10:32:29 -1200.604273 0.0120 MDMin: 95 10:32:30 -1200.604287 0.0072 MDMin: 96 10:32:32 -1200.604280 0.0135 MDMin: 97 10:32:33 -1200.604297 0.0092 MDMin: 98 10:32:35 -1200.604287 0.0120 MDMin: 99 10:32:36 -1200.604299 0.0079 MDMin: 100 10:32:38 -1200.604299 0.0134 MDMin: 101 10:32:39 -1200.604308 0.0065 MDMin: 102 10:32:40 -1200.604301 0.0116 MDMin: 103 10:32:42 -1200.604309 0.0082 MDMin: 104 10:32:43 -1200.604306 0.0105 MDMin: 105 10:32:44 -1200.604309 0.0086 MDMin: 106 10:32:46 -1200.604309 0.0103 MDMin: 107 10:32:47 -1200.604308 0.0085 MDMin: 108 10:32:49 -1200.604310 0.0103 MDMin: 109 10:32:50 -1200.604308 0.0085 MDMin: 110 10:32:52 -1200.604310 0.0060 MDMin: 111 10:32:54 -1200.604288 0.0135 MDMin: 112 10:32:56 -1200.604301 0.0100 MDMin: 113 10:32:58 -1200.604305 0.0113 MDMin: 114 10:33:00 -1200.604309 0.0090 MDMin: 115 10:33:02 -1200.604306 0.0122 MDMin: 116 10:33:04 -1200.604312 0.0103 MDMin: 117 10:33:05 -1200.604305 0.0104 MDMin: 118 10:33:08 -1200.604309 0.0084 MDMin: 119 10:33:09 -1200.604310 0.0123 MDMin: 120 10:33:10 -1200.604312 0.0059 MDMin: 121 10:33:11 -1200.604306 0.0116 MDMin: 122 10:33:12 -1200.604310 0.0074 MDMin: 123 10:33:14 -1200.604309 0.0102 MDMin: 124 10:33:15 -1200.604307 0.0082 MDMin: 125 10:33:18 -1200.604308 0.0063 MDMin: 126 10:33:18 -1200.604289 0.0132 MDMin: 127 10:33:19 -1200.604298 0.0107 MDMin: 128 10:33:21 -1200.604302 0.0104 MDMin: 129 10:33:23 -1200.604305 0.0082 MDMin: 130 10:33:24 -1200.604296 0.0124 MDMin: 131 10:33:26 -1200.604303 0.0105 MDMin: 132 10:33:28 -1200.604298 0.0102 MDMin: 133 10:33:29 -1200.604301 0.0081 MDMin: 134 10:33:31 -1200.604299 0.0124 MDMin: 135 10:33:32 -1200.604302 0.0058 MDMin: 136 10:33:34 -1200.604296 0.0115 MDMin: 137 10:33:36 -1200.604299 0.0072 MDMin: 138 10:33:38 -1200.604298 0.0060 MDMin: 139 10:33:39 -1200.604279 0.0129 MDMin: 140 10:33:40 -1200.604287 0.0107 MDMin: 141 10:33:41 -1200.604291 0.0102 MDMin: 142 10:33:42 -1200.604293 0.0080 MDMin: 143 10:33:43 -1200.604284 0.0125 MDMin: 144 10:33:44 -1200.604291 0.0106 MDMin: 145 10:33:45 -1200.604285 0.0101 MDMin: 146 10:33:46 -1200.604288 0.0080 MDMin: 147 10:33:47 -1200.604286 0.0052 MDMin: 148 10:33:49 -1200.604244 0.0144 MDMin: 149 10:33:50 -1200.604255 0.0118 MDMin: 150 10:33:51 -1200.604273 0.0083 MDMin: 151 10:33:53 -1200.604254 0.0120 MDMin: 152 10:33:54 -1200.604260 0.0094 MDMin: 153 10:33:55 -1200.604265 0.0061 MDMin: 154 10:33:57 -1200.604242 0.0144 MDMin: 155 10:33:59 -1200.604253 0.0118 MDMin: 156 10:34:01 -1200.604260 0.0095 MDMin: 157 10:34:02 -1200.604260 0.0073 MDMin: 158 10:34:03 -1200.604250 0.0129 MDMin: 159 10:34:05 -1200.604257 0.0053 MDMin: 160 10:34:07 -1200.604250 0.0116 MDMin: 161 10:34:09 -1200.604255 0.0069 MDMin: 162 10:34:10 -1200.604253 0.0057 MDMin: 163 10:34:12 -1200.604232 0.0132 MDMin: 164 10:34:13 -1200.604241 0.0110 MDMin: 165 10:34:15 -1200.604245 0.0097 MDMin: 166 10:34:16 -1200.604247 0.0075 MDMin: 167 10:34:19 -1200.604237 0.0128 MDMin: 168 10:34:20 -1200.604244 0.0055 MDMin: 169 10:34:21 -1200.604237 0.0116 MDMin: 170 10:34:22 -1200.604241 0.0068 MDMin: 171 10:34:24 -1200.604240 0.0056 MDMin: 172 10:34:25 -1200.604220 0.0132 MDMin: 173 10:34:27 -1200.604228 0.0111 MDMin: 174 10:34:27 -1200.604231 0.0096 MDMin: 175 10:34:28 -1200.604233 0.0074 MDMin: 176 10:34:30 -1200.604225 0.0128 MDMin: 177 10:34:31 -1200.604230 0.0055 MDMin: 178 10:34:32 -1200.604225 0.0116 MDMin: 179 10:34:34 -1200.604227 0.0068 MDMin: 180 10:34:35 -1200.604226 0.0056 MDMin: 181 10:34:36 -1200.604208 0.0133 MDMin: 182 10:34:37 -1200.604216 0.0111 MDMin: 183 10:34:38 -1200.604217 0.0096 MDMin: 184 10:34:40 -1200.604218 0.0074 MDMin: 185 10:34:41 -1200.604213 0.0048 MDMin: 186 10:34:42 -1200.604170 0.0148 MDMin: 187 10:34:43 -1200.604181 0.0122 MDMin: 188 10:34:45 -1200.604203 0.0088 MDMin: 189 10:34:46 -1200.604182 0.0115 MDMin: 190 10:34:47 -1200.604187 0.0090 MDMin: 191 10:34:48 -1200.604191 0.0059 MDMin: 192 10:34:49 -1200.604171 0.0039 MDMin: 193 10:34:50 -1200.604129 0.0149 MDMin: 194 10:34:51 -1200.604148 0.0119 MDMin: 195 10:34:52 -1200.604164 0.0103 MDMin: 196 10:34:53 -1200.604166 0.0078 MDMin: 197 10:34:53 -1200.604157 0.0131 MDMin: 198 10:34:54 -1200.604163 0.0051 MDMin: 199 10:34:55 -1200.604158 0.0119 MDMin: 200 10:34:56 -1200.604161 0.0065 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1200.594074 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9826955469277436 Migration Energy: 1.2311292592082737 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:02 -2079.583015 2.1527 MDMin: 1 10:35:03 -2079.910290 1.5649 MDMin: 2 10:35:04 -2080.327310 0.4558 MDMin: 3 10:35:07 -2080.447159 0.2971 MDMin: 4 10:35:08 -2080.463438 0.4610 MDMin: 5 10:35:09 -2080.470641 0.5073 MDMin: 6 10:35:11 -2080.473619 0.2258 MDMin: 7 10:35:13 -2080.476295 0.2067 MDMin: 8 10:35:14 -2080.478458 0.2218 MDMin: 9 10:35:15 -2080.480525 0.2243 MDMin: 10 10:35:16 -2080.481905 0.1453 MDMin: 11 10:35:18 -2080.483136 0.1055 MDMin: 12 10:35:20 -2080.484329 0.1143 MDMin: 13 10:35:21 -2080.485200 0.1978 MDMin: 14 10:35:23 -2080.485848 0.1631 MDMin: 15 10:35:24 -2080.486358 0.1112 MDMin: 16 10:35:25 -2080.486894 0.1132 MDMin: 17 10:35:26 -2080.487406 0.1298 MDMin: 18 10:35:27 -2080.487801 0.1190 MDMin: 19 10:35:29 -2080.488119 0.0799 MDMin: 20 10:35:30 -2080.488492 0.0825 MDMin: 21 10:35:31 -2080.488869 0.0983 MDMin: 22 10:35:33 -2080.489162 0.1055 MDMin: 23 10:35:34 -2080.489403 0.0622 MDMin: 24 10:35:35 -2080.489656 0.0584 MDMin: 25 10:35:37 -2080.489921 0.0705 MDMin: 26 10:35:38 -2080.490186 0.0895 MDMin: 27 10:35:39 -2080.490369 0.0524 MDMin: 28 10:35:41 -2080.490537 0.0449 MDMin: 29 10:35:42 -2080.490748 0.0478 MDMin: 30 10:35:43 -2080.490957 0.0647 MDMin: 31 10:35:44 -2080.491086 0.0522 MDMin: 32 10:35:45 -2080.491237 0.0359 MDMin: 33 10:35:47 -2080.491362 0.0330 MDMin: 34 10:35:48 -2080.491538 0.0486 MDMin: 35 10:35:50 -2080.491674 0.0537 MDMin: 36 10:35:51 -2080.491787 0.0405 MDMin: 37 10:35:52 -2080.491884 0.0300 MDMin: 38 10:35:53 -2080.492007 0.0386 MDMin: 39 10:35:54 -2080.492126 0.0446 MDMin: 40 10:35:55 -2080.492227 0.0403 MDMin: 41 10:35:56 -2080.492305 0.0237 MDMin: 42 10:35:58 -2080.492392 0.0280 MDMin: 43 10:35:59 -2080.492488 0.0339 MDMin: 44 10:35:59 -2080.492576 0.0430 MDMin: 45 10:35:59 -2080.492645 0.0319 MDMin: 46 10:36:00 -2080.492707 0.0307 MDMin: 47 10:36:00 -2080.492778 0.0319 MDMin: 48 10:36:01 -2080.492848 0.0402 MDMin: 49 10:36:02 -2080.492910 0.0330 MDMin: 50 10:36:03 -2080.492959 0.0281 MDMin: 51 10:36:04 -2080.493015 0.0246 MDMin: 52 10:36:06 -2080.493069 0.0300 MDMin: 53 10:36:07 -2080.493126 0.0274 MDMin: 54 10:36:09 -2080.493168 0.0249 MDMin: 55 10:36:10 -2080.493215 0.0194 MDMin: 56 10:36:11 -2080.493256 0.0222 MDMin: 57 10:36:12 -2080.493306 0.0208 MDMin: 58 10:36:13 -2080.493342 0.0214 MDMin: 59 10:36:15 -2080.493385 0.0171 MDMin: 60 10:36:16 -2080.493416 0.0176 MDMin: 61 10:36:18 -2080.493459 0.0175 MDMin: 62 10:36:19 -2080.493488 0.0176 MDMin: 63 10:36:20 -2080.493527 0.0167 MDMin: 64 10:36:22 -2080.493534 0.0206 MDMin: 65 10:36:23 -2080.493582 0.0191 MDMin: 66 10:36:24 -2080.493603 0.0194 MDMin: 67 10:36:25 -2080.493638 0.0164 MDMin: 68 10:36:27 -2080.493653 0.0125 MDMin: 69 10:36:29 -2080.493687 0.0134 MDMin: 70 10:36:30 -2080.493687 0.0210 MDMin: 71 10:36:31 -2080.493732 0.0201 MDMin: 72 10:36:32 -2080.493749 0.0181 MDMin: 73 10:36:33 -2080.493773 0.0122 MDMin: 74 10:36:35 -2080.493786 0.0108 MDMin: 75 10:36:36 -2080.493813 0.0126 MDMin: 76 10:36:38 -2080.493829 0.0112 MDMin: 77 10:36:39 -2080.493855 0.0104 MDMin: 78 10:36:41 -2080.493848 0.0160 MDMin: 79 10:36:42 -2080.493883 0.0130 MDMin: 80 10:36:43 -2080.493894 0.0149 MDMin: 81 10:36:45 -2080.493916 0.0103 MDMin: 82 10:36:46 -2080.493908 0.0133 MDMin: 83 10:36:47 -2080.493940 0.0115 MDMin: 84 10:36:48 -2080.493941 0.0162 MDMin: 85 10:36:50 -2080.493964 0.0109 MDMin: 86 10:36:52 -2080.493964 0.0135 MDMin: 87 10:36:53 -2080.493989 0.0093 MDMin: 88 10:36:54 -2080.493990 0.0117 MDMin: 89 10:36:55 -2080.494006 0.0099 MDMin: 90 10:36:56 -2080.494012 0.0123 MDMin: 91 10:36:57 -2080.494026 0.0101 MDMin: 92 10:36:58 -2080.494034 0.0121 MDMin: 93 10:36:59 -2080.494044 0.0099 MDMin: 94 10:37:00 -2080.494054 0.0120 MDMin: 95 10:37:01 -2080.494059 0.0097 MDMin: 96 10:37:02 -2080.494070 0.0051 MDMin: 97 10:37:04 -2080.494047 0.0141 MDMin: 98 10:37:05 -2080.494079 0.0085 MDMin: 99 10:37:05 -2080.494079 0.0120 MDMin: 100 10:37:06 -2080.494095 0.0067 MDMin: 101 10:37:07 -2080.494091 0.0134 MDMin: 102 10:37:08 -2080.494108 0.0079 MDMin: 103 10:37:08 -2080.494104 0.0117 MDMin: 104 10:37:09 -2080.494114 0.0088 MDMin: 105 10:37:10 -2080.494114 0.0116 MDMin: 106 10:37:11 -2080.494120 0.0088 MDMin: 107 10:37:12 -2080.494124 0.0115 MDMin: 108 10:37:13 -2080.494125 0.0087 MDMin: 109 10:37:14 -2080.494130 0.0053 MDMin: 110 10:37:16 -2080.494105 0.0144 MDMin: 111 10:37:17 -2080.494131 0.0091 MDMin: 112 10:37:18 -2080.494127 0.0119 MDMin: 113 10:37:19 -2080.494141 0.0065 MDMin: 114 10:37:21 -2080.494135 0.0144 MDMin: 115 10:37:22 -2080.494150 0.0066 MDMin: 116 10:37:23 -2080.494144 0.0121 MDMin: 117 10:37:23 -2080.494152 0.0078 MDMin: 118 10:37:24 -2080.494151 0.0114 MDMin: 119 10:37:26 -2080.494153 0.0080 MDMin: 120 10:37:26 -2080.494154 0.0052 MDMin: 121 10:37:27 -2080.494128 0.0144 MDMin: 122 10:37:28 -2080.494150 0.0097 MDMin: 123 10:37:29 -2080.494148 0.0116 MDMin: 124 10:37:30 -2080.494157 0.0070 MDMin: 125 10:37:31 -2080.494155 0.0141 MDMin: 126 10:37:32 -2080.494162 0.0055 MDMin: 127 10:37:33 -2080.494157 0.0123 MDMin: 128 10:37:34 -2080.494162 0.0072 MDMin: 129 10:37:36 -2080.494161 0.0051 MDMin: 130 10:37:37 -2080.494136 0.0144 MDMin: 131 10:37:38 -2080.494155 0.0101 MDMin: 132 10:37:39 -2080.494155 0.0111 MDMin: 133 10:37:40 -2080.494161 0.0074 MDMin: 134 10:37:41 -2080.494159 0.0046 MDMin: 135 10:37:41 -2080.494118 0.0148 MDMin: 136 10:37:42 -2080.494141 0.0109 MDMin: 137 10:37:43 -2080.494154 0.0110 MDMin: 138 10:37:44 -2080.494158 0.0080 MDMin: 139 10:37:45 -2080.494154 0.0133 MDMin: 140 10:37:47 -2080.494161 0.0055 MDMin: 141 10:37:48 -2080.494153 0.0124 MDMin: 142 10:37:49 -2080.494159 0.0067 MDMin: 143 10:37:50 -2080.494158 0.0051 MDMin: 144 10:37:51 -2080.494134 0.0144 MDMin: 145 10:37:52 -2080.494151 0.0108 MDMin: 146 10:37:53 -2080.494151 0.0104 MDMin: 147 10:37:54 -2080.494155 0.0078 MDMin: 148 10:37:55 -2080.494154 0.0047 MDMin: 149 10:37:56 -2080.494119 0.0152 MDMin: 150 10:37:56 -2080.494139 0.0114 MDMin: 151 10:37:57 -2080.494150 0.0102 MDMin: 152 10:37:58 -2080.494153 0.0077 MDMin: 153 10:37:59 -2080.494150 0.0048 MDMin: 154 10:38:00 -2080.494110 0.0154 MDMin: 155 10:38:00 -2080.494130 0.0116 MDMin: 156 10:38:01 -2080.494146 0.0099 MDMin: 157 10:38:02 -2080.494149 0.0074 MDMin: 158 10:38:03 -2080.494143 0.0136 MDMin: 159 10:38:04 -2080.494149 0.0055 MDMin: 160 10:38:05 -2080.494144 0.0127 MDMin: 161 10:38:06 -2080.494148 0.0062 MDMin: 162 10:38:07 -2080.494146 0.0055 MDMin: 163 10:38:08 -2080.494127 0.0147 MDMin: 164 10:38:09 -2080.494143 0.0053 MDMin: 165 10:38:10 -2080.494135 0.0126 MDMin: 166 10:38:11 -2080.494143 0.0063 MDMin: 167 10:38:11 -2080.494141 0.0055 MDMin: 168 10:38:12 -2080.494120 0.0148 MDMin: 169 10:38:12 -2080.494138 0.0114 MDMin: 170 10:38:14 -2080.494138 0.0097 MDMin: 171 10:38:15 -2080.494141 0.0074 MDMin: 172 10:38:15 -2080.494138 0.0058 MDMin: 173 10:38:16 -2080.494111 0.0158 MDMin: 174 10:38:16 -2080.494132 0.0053 MDMin: 175 10:38:17 -2080.494122 0.0131 MDMin: 176 10:38:18 -2080.494134 0.0063 MDMin: 177 10:38:18 -2080.494131 0.0056 MDMin: 178 10:38:19 -2080.494110 0.0151 MDMin: 179 10:38:19 -2080.494129 0.0057 MDMin: 180 10:38:20 -2080.494121 0.0128 MDMin: 181 10:38:20 -2080.494131 0.0067 MDMin: 182 10:38:21 -2080.494129 0.0060 MDMin: 183 10:38:22 -2080.494109 0.0152 MDMin: 184 10:38:23 -2080.494127 0.0060 MDMin: 185 10:38:23 -2080.494120 0.0130 MDMin: 186 10:38:24 -2080.494129 0.0069 MDMin: 187 10:38:24 -2080.494127 0.0062 MDMin: 188 10:38:25 -2080.494108 0.0154 MDMin: 189 10:38:25 -2080.494127 0.0063 MDMin: 190 10:38:26 -2080.494121 0.0131 MDMin: 191 10:38:26 -2080.494129 0.0071 MDMin: 192 10:38:27 -2080.494127 0.0065 MDMin: 193 10:38:27 -2080.494109 0.0156 MDMin: 194 10:38:28 -2080.494127 0.0065 MDMin: 195 10:38:29 -2080.494122 0.0062 MDMin: 196 10:38:29 -2080.494097 0.0158 MDMin: 197 10:38:30 -2080.494124 0.0065 MDMin: 198 10:38:30 -2080.494116 0.0130 MDMin: 199 10:38:30 -2080.494128 0.0075 MDMin: 200 10:38:31 -2080.494126 0.0068 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2080.483965 Iterations: 16 Function evaluations: 32 Formation Energy: 1.9806028088737548 Migration Energy: 1.2350477664876962 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:38:33 -3307.563279 2.1540 MDMin: 1 10:38:34 -3307.890914 1.5656 MDMin: 2 10:38:35 -3308.308181 0.4558 MDMin: 3 10:38:35 -3308.428209 0.2970 MDMin: 4 10:38:36 -3308.444671 0.4696 MDMin: 5 10:38:37 -3308.451669 0.5028 MDMin: 6 10:38:38 -3308.454572 0.2224 MDMin: 7 10:38:38 -3308.457198 0.2066 MDMin: 8 10:38:39 -3308.459275 0.2225 MDMin: 9 10:38:39 -3308.461235 0.2193 MDMin: 10 10:38:40 -3308.462548 0.1398 MDMin: 11 10:38:40 -3308.463738 0.1050 MDMin: 12 10:38:41 -3308.464886 0.1120 MDMin: 13 10:38:41 -3308.465695 0.1913 MDMin: 14 10:38:42 -3308.466302 0.1538 MDMin: 15 10:38:42 -3308.466798 0.1118 MDMin: 16 10:38:43 -3308.467309 0.1148 MDMin: 17 10:38:43 -3308.467781 0.1267 MDMin: 18 10:38:43 -3308.468151 0.1110 MDMin: 19 10:38:44 -3308.468456 0.0804 MDMin: 20 10:38:44 -3308.468806 0.0856 MDMin: 21 10:38:45 -3308.469162 0.0947 MDMin: 22 10:38:45 -3308.469446 0.0966 MDMin: 23 10:38:46 -3308.469661 0.0659 MDMin: 24 10:38:46 -3308.469910 0.0634 MDMin: 25 10:38:47 -3308.470170 0.0694 MDMin: 26 10:38:48 -3308.470382 0.0857 MDMin: 27 10:38:49 -3308.470577 0.0611 MDMin: 28 10:38:50 -3308.470744 0.0505 MDMin: 29 10:38:50 -3308.470926 0.0522 MDMin: 30 10:38:51 -3308.471125 0.0720 MDMin: 31 10:38:52 -3308.471258 0.0684 MDMin: 32 10:38:52 -3308.471400 0.0475 MDMin: 33 10:38:53 -3308.471517 0.0388 MDMin: 34 10:38:54 -3308.471679 0.0536 MDMin: 35 10:38:55 -3308.471817 0.0604 MDMin: 36 10:38:56 -3308.471928 0.0484 MDMin: 37 10:38:57 -3308.472021 0.0324 MDMin: 38 10:38:57 -3308.472132 0.0393 MDMin: 39 10:38:58 -3308.472246 0.0465 MDMin: 40 10:38:59 -3308.472344 0.0491 MDMin: 41 10:39:00 -3308.472421 0.0323 MDMin: 42 10:39:00 -3308.472499 0.0336 MDMin: 43 10:39:01 -3308.472589 0.0379 MDMin: 44 10:39:02 -3308.472671 0.0466 MDMin: 45 10:39:02 -3308.472740 0.0347 MDMin: 46 10:39:03 -3308.472797 0.0304 MDMin: 47 10:39:03 -3308.472866 0.0293 MDMin: 48 10:39:04 -3308.472931 0.0366 MDMin: 49 10:39:05 -3308.472996 0.0315 MDMin: 50 10:39:05 -3308.473042 0.0269 MDMin: 51 10:39:06 -3308.473098 0.0223 MDMin: 52 10:39:06 -3308.473148 0.0268 MDMin: 53 10:39:07 -3308.473207 0.0251 MDMin: 54 10:39:07 -3308.473248 0.0239 MDMin: 55 10:39:08 -3308.473296 0.0183 MDMin: 56 10:39:08 -3308.473334 0.0205 MDMin: 57 10:39:09 -3308.473385 0.0200 MDMin: 58 10:39:09 -3308.473421 0.0205 MDMin: 59 10:39:10 -3308.473465 0.0182 MDMin: 60 10:39:10 -3308.473479 0.0219 MDMin: 61 10:39:11 -3308.473533 0.0216 MDMin: 62 10:39:11 -3308.473558 0.0218 MDMin: 63 10:39:12 -3308.473600 0.0186 MDMin: 64 10:39:12 -3308.473620 0.0146 MDMin: 65 10:39:13 -3308.473660 0.0161 MDMin: 66 10:39:13 -3308.473667 0.0242 MDMin: 67 10:39:14 -3308.473717 0.0228 MDMin: 68 10:39:14 -3308.473738 0.0195 MDMin: 69 10:39:15 -3308.473767 0.0146 MDMin: 70 10:39:15 -3308.473786 0.0122 MDMin: 71 10:39:16 -3308.473819 0.0140 MDMin: 72 10:39:16 -3308.473841 0.0147 MDMin: 73 10:39:17 -3308.473872 0.0139 MDMin: 74 10:39:17 -3308.473871 0.0189 MDMin: 75 10:39:17 -3308.473910 0.0158 MDMin: 76 10:39:18 -3308.473924 0.0173 MDMin: 77 10:39:18 -3308.473952 0.0136 MDMin: 78 10:39:19 -3308.473949 0.0168 MDMin: 79 10:39:19 -3308.473985 0.0149 MDMin: 80 10:39:20 -3308.473991 0.0189 MDMin: 81 10:39:20 -3308.474018 0.0139 MDMin: 82 10:39:21 -3308.474021 0.0163 MDMin: 83 10:39:21 -3308.474052 0.0127 MDMin: 84 10:39:22 -3308.474056 0.0119 MDMin: 85 10:39:22 -3308.474078 0.0103 MDMin: 86 10:39:23 -3308.474088 0.0127 MDMin: 87 10:39:23 -3308.474109 0.0106 MDMin: 88 10:39:24 -3308.474122 0.0125 MDMin: 89 10:39:24 -3308.474137 0.0103 MDMin: 90 10:39:25 -3308.474151 0.0125 MDMin: 91 10:39:25 -3308.474162 0.0103 MDMin: 92 10:39:26 -3308.474178 0.0057 MDMin: 93 10:39:26 -3308.474159 0.0139 MDMin: 94 10:39:27 -3308.474195 0.0117 MDMin: 95 10:39:27 -3308.474201 0.0174 MDMin: 96 10:39:27 -3308.474217 0.0082 MDMin: 97 10:39:28 -3308.474210 0.0132 MDMin: 98 10:39:28 -3308.474236 0.0091 MDMin: 99 10:39:29 -3308.474233 0.0117 MDMin: 100 10:39:29 -3308.474248 0.0094 MDMin: 101 10:39:29 -3308.474251 0.0123 MDMin: 102 10:39:30 -3308.474263 0.0095 MDMin: 103 10:39:30 -3308.474270 0.0122 MDMin: 104 10:39:31 -3308.474276 0.0094 MDMin: 105 10:39:31 -3308.474286 0.0051 MDMin: 106 10:39:32 -3308.474260 0.0144 MDMin: 107 10:39:32 -3308.474294 0.0087 MDMin: 108 10:39:33 -3308.474292 0.0115 MDMin: 109 10:39:33 -3308.474308 0.0079 MDMin: 110 10:39:33 -3308.474306 0.0138 MDMin: 111 10:39:34 -3308.474320 0.0075 MDMin: 112 10:39:34 -3308.474319 0.0119 MDMin: 113 10:39:35 -3308.474325 0.0086 MDMin: 114 10:39:35 -3308.474329 0.0050 MDMin: 115 10:39:35 -3308.474301 0.0147 MDMin: 116 10:39:36 -3308.474333 0.0091 MDMin: 117 10:39:36 -3308.474328 0.0117 MDMin: 118 10:39:36 -3308.474344 0.0062 MDMin: 119 10:39:37 -3308.474338 0.0147 MDMin: 120 10:39:37 -3308.474355 0.0074 MDMin: 121 10:39:38 -3308.474354 0.0122 MDMin: 122 10:39:38 -3308.474358 0.0079 MDMin: 123 10:39:39 -3308.474360 0.0049 MDMin: 124 10:39:39 -3308.474333 0.0149 MDMin: 125 10:39:39 -3308.474361 0.0097 MDMin: 126 10:39:40 -3308.474356 0.0116 MDMin: 127 10:39:40 -3308.474368 0.0063 MDMin: 128 10:39:41 -3308.474362 0.0039 MDMin: 129 10:39:41 -3308.474319 0.0147 MDMin: 130 10:39:41 -3308.474352 0.0105 MDMin: 131 10:39:42 -3308.474359 0.0112 MDMin: 132 10:39:42 -3308.474369 0.0062 MDMin: 133 10:39:42 -3308.474364 0.0056 MDMin: 134 10:39:43 -3308.474322 0.0149 MDMin: 135 10:39:43 -3308.474350 0.0110 MDMin: 136 10:39:43 -3308.474363 0.0107 MDMin: 137 10:39:44 -3308.474370 0.0061 MDMin: 138 10:39:44 -3308.474360 0.0148 MDMin: 139 10:39:45 -3308.474374 0.0053 MDMin: 140 10:39:45 -3308.474368 0.0128 MDMin: 141 10:39:45 -3308.474375 0.0068 MDMin: 142 10:39:46 -3308.474374 0.0051 MDMin: 143 10:39:46 -3308.474349 0.0152 MDMin: 144 10:39:47 -3308.474374 0.0106 MDMin: 145 10:39:47 -3308.474370 0.0108 MDMin: 146 10:39:47 -3308.474378 0.0066 MDMin: 147 10:39:48 -3308.474373 0.0052 MDMin: 148 10:39:48 -3308.474340 0.0153 MDMin: 149 10:39:49 -3308.474371 0.0113 MDMin: 150 10:39:49 -3308.474371 0.0106 MDMin: 151 10:39:49 -3308.474378 0.0069 MDMin: 152 10:39:50 -3308.474373 0.0056 MDMin: 153 10:39:50 -3308.474345 0.0155 MDMin: 154 10:39:51 -3308.474372 0.0060 MDMin: 155 10:39:51 -3308.474367 0.0051 MDMin: 156 10:39:52 -3308.474337 0.0159 MDMin: 157 10:39:52 -3308.474366 0.0118 MDMin: 158 10:39:52 -3308.474373 0.0101 MDMin: 159 10:39:53 -3308.474379 0.0072 MDMin: 160 10:39:53 -3308.474373 0.0060 MDMin: 161 10:39:54 -3308.474342 0.0158 MDMin: 162 10:39:54 -3308.474374 0.0064 MDMin: 163 10:39:54 -3308.474367 0.0130 MDMin: 164 10:39:55 -3308.474378 0.0073 MDMin: 165 10:39:55 -3308.474376 0.0062 MDMin: 166 10:39:56 -3308.474354 0.0161 MDMin: 167 10:39:56 -3308.474379 0.0065 MDMin: 168 10:39:56 -3308.474374 0.0134 MDMin: 169 10:39:57 -3308.474384 0.0075 MDMin: 170 10:39:57 -3308.474382 0.0067 MDMin: 171 10:39:58 -3308.474363 0.0163 MDMin: 172 10:39:58 -3308.474387 0.0069 MDMin: 173 10:39:59 -3308.474383 0.0065 MDMin: 174 10:39:59 -3308.474358 0.0164 MDMin: 175 10:39:59 -3308.474390 0.0070 MDMin: 176 10:40:00 -3308.474383 0.0135 MDMin: 177 10:40:00 -3308.474396 0.0080 MDMin: 178 10:40:01 -3308.474395 0.0071 MDMin: 179 10:40:01 -3308.474375 0.0166 MDMin: 180 10:40:01 -3308.474403 0.0075 MDMin: 181 10:40:02 -3308.474400 0.0070 MDMin: 182 10:40:02 -3308.474375 0.0167 MDMin: 183 10:40:02 -3308.474410 0.0076 MDMin: 184 10:40:03 -3308.474406 0.0139 MDMin: 185 10:40:03 -3308.474419 0.0085 MDMin: 186 10:40:03 -3308.474418 0.0077 MDMin: 187 10:40:04 -3308.474403 0.0170 MDMin: 188 10:40:04 -3308.474431 0.0082 MDMin: 189 10:40:05 -3308.474429 0.0077 MDMin: 190 10:40:05 -3308.474411 0.0171 MDMin: 191 10:40:05 -3308.474445 0.0084 MDMin: 192 10:40:06 -3308.474443 0.0079 MDMin: 193 10:40:06 -3308.474424 0.0173 MDMin: 194 10:40:06 -3308.474461 0.0086 MDMin: 195 10:40:07 -3308.474460 0.0081 MDMin: 196 10:40:07 -3308.474440 0.0175 MDMin: 197 10:40:08 -3308.474481 0.0090 MDMin: 198 10:40:08 -3308.474481 0.0084 MDMin: 199 10:40:08 -3308.474462 0.0177 MDMin: 200 10:40:09 -3308.474506 0.0093 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3308.464413 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9798787243630613 Migration Energy: 1.2360725701119009 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2311292592082737, 1.9826955469277436] [6, 1.2350477664876962, 1.9806028088737548] [7, 1.2360725701119009, 1.9798787243630613] [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: [1.2311292592082737, 1.2350477664876962] Fitting Results: (array([ 1.24043033, -1.16263403]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.2350477664876962, 1.2360725701119009] Fitting Results: (array([ 1.23781554, -0.59783977]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.2311292592082737, 1.2350477664876962, 1.2360725701119009] Fitting Results: (array([ 1.23925813, -0.99869459]), array([2.65190087e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.9826955469277436, 1.9806028088737548] Fitting Results: (array([1.97772817, 0.62092228]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9806028088737548, 1.9798787243630613] Fitting Results: (array([1.97864721, 0.42240924]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9826955469277436, 1.9806028088737548, 1.9798787243630613] Fitting Results: (array([1.97814017, 0.56330109]), array([3.2760825e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2378155432050364, 0.0014425850140407093] Vacancy Formation Energy: [1.9786472105495985, 0.0005070376257272358] 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" 1.2378155432050364 "source-unit" "eV" "source-std-uncert-value" 0.0014425850140407093 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.9786472105495985 "source-unit" "eV" "source-std-uncert-value" 0.0005070376257272358 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "host-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.66913974893999 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9133538724272507 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.757486951738803 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]