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: Nb Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000 bcc [3.284958705306054] 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 15:49:19 -1862.509960 0.7815 MDMin: 1 15:49:20 -1862.601569 0.6086 MDMin: 2 15:49:20 -1862.770246 0.3974 MDMin: 3 15:49:21 -1862.883338 0.2059 MDMin: 4 15:49:21 -1862.921850 0.1352 MDMin: 5 15:49:22 -1862.926509 0.1244 MDMin: 6 15:49:23 -1862.927860 0.0709 MDMin: 7 15:49:24 -1862.929712 0.0559 MDMin: 8 15:49:25 -1862.931327 0.0636 MDMin: 9 15:49:26 -1862.932163 0.0482 MDMin: 10 15:49:27 -1862.932639 0.0383 MDMin: 11 15:49:28 -1862.933341 0.0343 MDMin: 12 15:49:29 -1862.934182 0.0295 MDMin: 13 15:49:30 -1862.934823 0.0327 MDMin: 14 15:49:31 -1862.935061 0.0248 MDMin: 15 15:49:31 -1862.935442 0.0229 MDMin: 16 15:49:32 -1862.935957 0.0202 MDMin: 17 15:49:34 -1862.936467 0.0176 MDMin: 18 15:49:35 -1862.936685 0.0165 MDMin: 19 15:49:36 -1862.936803 0.0159 MDMin: 20 15:49:37 -1862.937041 0.0147 MDMin: 21 15:49:38 -1862.937372 0.0131 MDMin: 22 15:49:39 -1862.937762 0.0111 MDMin: 23 15:49:40 -1862.938136 0.0111 MDMin: 24 15:49:41 -1862.938225 0.0088 MDMin: 25 15:49:42 -1862.938252 0.0086 MDMin: 26 15:49:43 -1862.938339 0.0082 MDMin: 27 15:49:44 -1862.938422 0.0273 MDMin: 28 15:49:45 -1862.938559 0.0171 MDMin: 29 15:49:46 -1862.938636 0.0229 MDMin: 30 15:49:47 -1862.938715 0.0178 MDMin: 31 15:49:48 -1862.938803 0.0140 MDMin: 32 15:49:50 -1862.938858 0.0239 MDMin: 33 15:49:51 -1862.938957 0.0181 MDMin: 34 15:49:52 -1862.939003 0.0199 MDMin: 35 15:49:53 -1862.939076 0.0155 MDMin: 36 15:49:54 -1862.939123 0.0218 MDMin: 37 15:49:55 -1862.939203 0.0163 MDMin: 38 15:49:56 -1862.939236 0.0205 MDMin: 39 15:49:56 -1862.939298 0.0159 MDMin: 40 15:49:57 -1862.939341 0.0205 MDMin: 41 15:49:58 -1862.939402 0.0156 MDMin: 42 15:49:59 -1862.939423 0.0203 MDMin: 43 15:49:59 -1862.939479 0.0155 MDMin: 44 15:50:00 -1862.939520 0.0200 MDMin: 45 15:50:01 -1862.939569 0.0155 MDMin: 46 15:50:02 -1862.939584 0.0197 MDMin: 47 15:50:02 -1862.939630 0.0153 MDMin: 48 15:50:03 -1862.939668 0.0197 MDMin: 49 15:50:05 -1862.939709 0.0156 MDMin: 50 15:50:06 -1862.939723 0.0193 MDMin: 51 15:50:08 -1862.939758 0.0156 MDMin: 52 15:50:09 -1862.939796 0.0103 MDMin: 53 15:50:10 -1862.939790 0.0244 MDMin: 54 15:50:12 -1862.939837 0.0164 MDMin: 55 15:50:14 -1862.939877 0.0111 MDMin: 56 15:50:15 -1862.939883 0.0245 MDMin: 57 15:50:16 -1862.939918 0.0165 MDMin: 58 15:50:18 -1862.939954 0.0107 MDMin: 59 15:50:20 -1862.939954 0.0246 MDMin: 60 15:50:21 -1862.939984 0.0167 MDMin: 61 15:50:22 -1862.940018 0.0104 MDMin: 62 15:50:24 -1862.940023 0.0247 MDMin: 63 15:50:25 -1862.940049 0.0172 MDMin: 64 15:50:26 -1862.940080 0.0106 MDMin: 65 15:50:28 -1862.940082 0.0246 MDMin: 66 15:50:30 -1862.940104 0.0181 MDMin: 67 15:50:32 -1862.940134 0.0111 MDMin: 68 15:50:34 -1862.940138 0.0242 MDMin: 69 15:50:35 -1862.940155 0.0190 MDMin: 70 15:50:36 -1862.940182 0.0118 MDMin: 71 15:50:37 -1862.940189 0.0237 MDMin: 72 15:50:38 -1862.940201 0.0199 MDMin: 73 15:50:40 -1862.940226 0.0128 MDMin: 74 15:50:42 -1862.940233 0.0229 MDMin: 75 15:50:44 -1862.940244 0.0192 MDMin: 76 15:50:45 -1862.940267 0.0125 MDMin: 77 15:50:47 -1862.940272 0.0229 MDMin: 78 15:50:48 -1862.940283 0.0192 MDMin: 79 15:50:50 -1862.940306 0.0126 MDMin: 80 15:50:52 -1862.940306 0.0229 MDMin: 81 15:50:54 -1862.940317 0.0192 MDMin: 82 15:50:56 -1862.940339 0.0125 MDMin: 83 15:50:58 -1862.940343 0.0229 MDMin: 84 15:50:59 -1862.940353 0.0193 MDMin: 85 15:51:01 -1862.940375 0.0125 MDMin: 86 15:51:04 -1862.940372 0.0229 MDMin: 87 15:51:06 -1862.940382 0.0193 MDMin: 88 15:51:08 -1862.940402 0.0125 MDMin: 89 15:51:09 -1862.940406 0.0230 MDMin: 90 15:51:11 -1862.940416 0.0193 MDMin: 91 15:51:13 -1862.940436 0.0124 MDMin: 92 15:51:15 -1862.940430 0.0230 MDMin: 93 15:51:17 -1862.940440 0.0194 MDMin: 94 15:51:19 -1862.940460 0.0124 MDMin: 95 15:51:21 -1862.940462 0.0082 MDMin: 96 15:51:23 -1862.940437 0.0259 MDMin: 97 15:51:25 -1862.940457 0.0189 MDMin: 98 15:51:27 -1862.940478 0.0106 MDMin: 99 15:51:29 -1862.940473 0.0091 MDMin: 100 15:51:30 -1862.940450 0.0272 MDMin: 101 15:51:33 -1862.940472 0.0193 MDMin: 102 15:51:35 -1862.940491 0.0114 MDMin: 103 15:51:37 -1862.940483 0.0097 MDMin: 104 15:51:39 -1862.940463 0.0072 MDMin: 105 15:51:41 -1862.940442 0.0283 MDMin: 106 15:51:43 -1862.940464 0.0202 MDMin: 107 15:51:45 -1862.940483 0.0122 MDMin: 108 15:51:47 -1862.940475 0.0099 MDMin: 109 15:51:50 -1862.940455 0.0071 MDMin: 110 15:51:51 -1862.940439 0.0042 MDMin: 111 15:51:53 -1862.940421 0.0289 MDMin: 112 15:51:56 -1862.940442 0.0205 MDMin: 113 15:51:58 -1862.940461 0.0126 MDMin: 114 15:52:00 -1862.940452 0.0103 MDMin: 115 15:52:02 -1862.940431 0.0074 MDMin: 116 15:52:03 -1862.940415 0.0044 MDMin: 117 15:52:04 -1862.940403 0.0023 MDMin: 118 15:52:06 -1862.940389 0.0017 MDMin: 119 15:52:08 -1862.940369 0.0295 MDMin: 120 15:52:10 -1862.940391 0.0212 MDMin: 121 15:52:12 -1862.940410 0.0130 MDMin: 122 15:52:14 -1862.940403 0.0107 MDMin: 123 15:52:17 -1862.940384 0.0078 MDMin: 124 15:52:19 -1862.940369 0.0046 MDMin: 125 15:52:21 -1862.940358 0.0023 MDMin: 126 15:52:22 -1862.940346 0.0017 MDMin: 127 15:52:24 -1862.940331 0.0296 MDMin: 128 15:52:25 -1862.940353 0.0212 MDMin: 129 15:52:26 -1862.940373 0.0131 MDMin: 130 15:52:28 -1862.940366 0.0107 MDMin: 131 15:52:30 -1862.940347 0.0078 MDMin: 132 15:52:31 -1862.940333 0.0046 MDMin: 133 15:52:33 -1862.940322 0.0023 MDMin: 134 15:52:35 -1862.940310 0.0016 MDMin: 135 15:52:37 -1862.940297 0.0013 MDMin: 136 15:52:39 -1862.940282 0.0298 MDMin: 137 15:52:41 -1862.940305 0.0214 MDMin: 138 15:52:43 -1862.940326 0.0132 MDMin: 139 15:52:45 -1862.940321 0.0108 MDMin: 140 15:52:48 -1862.940304 0.0079 MDMin: 141 15:52:50 -1862.940291 0.0047 MDMin: 142 15:52:51 -1862.940281 0.0024 MDMin: 143 15:52:53 -1862.940269 0.0016 MDMin: 144 15:52:54 -1862.940257 0.0012 MDMin: 145 15:52:55 -1862.940242 0.0298 MDMin: 146 15:52:57 -1862.940264 0.0214 MDMin: 147 15:52:58 -1862.940286 0.0132 MDMin: 148 15:53:00 -1862.940281 0.0108 MDMin: 149 15:53:01 -1862.940265 0.0079 MDMin: 150 15:53:03 -1862.940252 0.0047 MDMin: 151 15:53:04 -1862.940242 0.0024 MDMin: 152 15:53:07 -1862.940230 0.0015 MDMin: 153 15:53:09 -1862.940219 0.0012 MDMin: 154 15:53:11 -1862.940209 0.0010 MDMin: 155 15:53:13 -1862.940197 0.0299 MDMin: 156 15:53:15 -1862.940220 0.0215 MDMin: 157 15:53:17 -1862.940243 0.0133 MDMin: 158 15:53:19 -1862.940239 0.0109 MDMin: 159 15:53:20 -1862.940225 0.0079 MDMin: 160 15:53:21 -1862.940213 0.0047 MDMin: 161 15:53:23 -1862.940204 0.0024 MDMin: 162 15:53:25 -1862.940194 0.0016 MDMin: 163 15:53:27 -1862.940183 0.0012 MDMin: 164 15:53:30 -1862.940172 0.0298 MDMin: 165 15:53:31 -1862.940194 0.0214 MDMin: 166 15:53:32 -1862.940217 0.0132 MDMin: 167 15:53:32 -1862.940214 0.0108 MDMin: 168 15:53:34 -1862.940199 0.0079 MDMin: 169 15:53:35 -1862.940187 0.0047 MDMin: 170 15:53:36 -1862.940178 0.0024 MDMin: 171 15:53:37 -1862.940168 0.0015 MDMin: 172 15:53:37 -1862.940157 0.0012 MDMin: 173 15:53:38 -1862.940148 0.0010 MDMin: 174 15:53:39 -1862.940135 0.0299 MDMin: 175 15:53:39 -1862.940158 0.0215 MDMin: 176 15:53:40 -1862.940182 0.0133 MDMin: 177 15:53:40 -1862.940180 0.0109 MDMin: 178 15:53:41 -1862.940166 0.0079 MDMin: 179 15:53:42 -1862.940155 0.0047 MDMin: 180 15:53:43 -1862.940147 0.0024 MDMin: 181 15:53:44 -1862.940137 0.0015 MDMin: 182 15:53:45 -1862.940127 0.0012 MDMin: 183 15:53:47 -1862.940118 0.0298 MDMin: 184 15:53:50 -1862.940141 0.0214 MDMin: 185 15:53:52 -1862.940164 0.0132 MDMin: 186 15:53:54 -1862.940162 0.0108 MDMin: 187 15:53:55 -1862.940148 0.0079 MDMin: 188 15:53:57 -1862.940137 0.0047 MDMin: 189 15:53:59 -1862.940128 0.0024 MDMin: 190 15:54:01 -1862.940118 0.0015 MDMin: 191 15:54:03 -1862.940108 0.0012 MDMin: 192 15:54:04 -1862.940099 0.0297 MDMin: 193 15:54:05 -1862.940123 0.0214 MDMin: 194 15:54:06 -1862.940146 0.0132 MDMin: 195 15:54:07 -1862.940144 0.0108 MDMin: 196 15:54:09 -1862.940131 0.0079 MDMin: 197 15:54:11 -1862.940120 0.0047 MDMin: 198 15:54:13 -1862.940112 0.0024 MDMin: 199 15:54:15 -1862.940102 0.0015 MDMin: 200 15:54:17 -1862.940092 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1862.924610 Iterations: 15 Function evaluations: 30 Formation Energy: 2.61931076489941 Migration Energy: 1.1361579978961345 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:54:30 -3226.911625 0.7853 MDMin: 1 15:54:32 -3227.003639 0.6109 MDMin: 2 15:54:35 -3227.172408 0.3971 MDMin: 3 15:54:38 -3227.285625 0.2071 MDMin: 4 15:54:41 -3227.325030 0.1353 MDMin: 5 15:54:41 -3227.329859 0.1287 MDMin: 6 15:54:44 -3227.330966 0.0754 MDMin: 7 15:54:45 -3227.332844 0.0575 MDMin: 8 15:54:47 -3227.334587 0.0548 MDMin: 9 15:54:49 -3227.335725 0.0529 MDMin: 10 15:54:51 -3227.336217 0.0359 MDMin: 11 15:54:53 -3227.336841 0.0323 MDMin: 12 15:54:54 -3227.337564 0.0282 MDMin: 13 15:54:56 -3227.338165 0.0250 MDMin: 14 15:54:58 -3227.338479 0.0234 MDMin: 15 15:55:01 -3227.338807 0.0217 MDMin: 16 15:55:03 -3227.339229 0.0196 MDMin: 17 15:55:06 -3227.339660 0.0175 MDMin: 18 15:55:08 -3227.339932 0.0163 MDMin: 19 15:55:10 -3227.340107 0.0155 MDMin: 20 15:55:12 -3227.340360 0.0144 MDMin: 21 15:55:14 -3227.340682 0.0130 MDMin: 22 15:55:15 -3227.340973 0.0118 MDMin: 23 15:55:16 -3227.341105 0.0113 MDMin: 24 15:55:18 -3227.341233 0.0108 MDMin: 25 15:55:19 -3227.341417 0.0101 MDMin: 26 15:55:22 -3227.341636 0.0092 MDMin: 27 15:55:23 -3227.341797 0.0281 MDMin: 28 15:55:25 -3227.341908 0.0142 MDMin: 29 15:55:26 -3227.342013 0.0253 MDMin: 30 15:55:28 -3227.342198 0.0200 MDMin: 31 15:55:29 -3227.342392 0.0207 MDMin: 32 15:55:30 -3227.342489 0.0255 MDMin: 33 15:55:31 -3227.342576 0.0213 MDMin: 34 15:55:33 -3227.342670 0.0192 MDMin: 35 15:55:33 -3227.342802 0.0219 MDMin: 36 15:55:35 -3227.342911 0.0203 MDMin: 37 15:55:37 -3227.343003 0.0160 MDMin: 38 15:55:38 -3227.343048 0.0220 MDMin: 39 15:55:40 -3227.343134 0.0175 MDMin: 40 15:55:41 -3227.343181 0.0205 MDMin: 41 15:55:42 -3227.343263 0.0186 MDMin: 42 15:55:43 -3227.343314 0.0195 MDMin: 43 15:55:44 -3227.343377 0.0184 MDMin: 44 15:55:45 -3227.343422 0.0190 MDMin: 45 15:55:47 -3227.343478 0.0185 MDMin: 46 15:55:49 -3227.343525 0.0188 MDMin: 47 15:55:51 -3227.343576 0.0182 MDMin: 48 15:55:53 -3227.343618 0.0184 MDMin: 49 15:55:56 -3227.343661 0.0180 MDMin: 50 15:55:56 -3227.343701 0.0181 MDMin: 51 15:55:58 -3227.343739 0.0178 MDMin: 52 15:56:00 -3227.343776 0.0179 MDMin: 53 15:56:00 -3227.343809 0.0176 MDMin: 54 15:56:01 -3227.343843 0.0176 MDMin: 55 15:56:02 -3227.343871 0.0174 MDMin: 56 15:56:03 -3227.343903 0.0174 MDMin: 57 15:56:04 -3227.343927 0.0172 MDMin: 58 15:56:06 -3227.343958 0.0171 MDMin: 59 15:56:07 -3227.343978 0.0169 MDMin: 60 15:56:08 -3227.344007 0.0169 MDMin: 61 15:56:10 -3227.344023 0.0167 MDMin: 62 15:56:12 -3227.344050 0.0133 MDMin: 63 15:56:13 -3227.344048 0.0211 MDMin: 64 15:56:14 -3227.344093 0.0152 MDMin: 65 15:56:15 -3227.344124 0.0206 MDMin: 66 15:56:16 -3227.344158 0.0153 MDMin: 67 15:56:17 -3227.344172 0.0197 MDMin: 68 15:56:19 -3227.344199 0.0155 MDMin: 69 15:56:21 -3227.344223 0.0189 MDMin: 70 15:56:23 -3227.344244 0.0155 MDMin: 71 15:56:25 -3227.344257 0.0183 MDMin: 72 15:56:26 -3227.344275 0.0156 MDMin: 73 15:56:27 -3227.344293 0.0177 MDMin: 74 15:56:29 -3227.344308 0.0155 MDMin: 75 15:56:31 -3227.344319 0.0174 MDMin: 76 15:56:33 -3227.344333 0.0155 MDMin: 77 15:56:34 -3227.344346 0.0171 MDMin: 78 15:56:34 -3227.344357 0.0154 MDMin: 79 15:56:36 -3227.344368 0.0169 MDMin: 80 15:56:38 -3227.344378 0.0153 MDMin: 81 15:56:41 -3227.344387 0.0167 MDMin: 82 15:56:43 -3227.344396 0.0152 MDMin: 83 15:56:44 -3227.344407 0.0166 MDMin: 84 15:56:47 -3227.344414 0.0152 MDMin: 85 15:56:49 -3227.344421 0.0164 MDMin: 86 15:56:51 -3227.344427 0.0151 MDMin: 87 15:56:53 -3227.344439 0.0163 MDMin: 88 15:56:55 -3227.344446 0.0150 MDMin: 89 15:56:57 -3227.344449 0.0163 MDMin: 90 15:56:58 -3227.344455 0.0150 MDMin: 91 15:57:01 -3227.344467 0.0162 MDMin: 92 15:57:03 -3227.344473 0.0127 MDMin: 93 15:57:05 -3227.344470 0.0164 MDMin: 94 15:57:07 -3227.344481 0.0143 MDMin: 95 15:57:08 -3227.344480 0.0187 MDMin: 96 15:57:09 -3227.344488 0.0160 MDMin: 97 15:57:10 -3227.344503 0.0120 MDMin: 98 15:57:10 -3227.344493 0.0229 MDMin: 99 15:57:11 -3227.344505 0.0190 MDMin: 100 15:57:12 -3227.344528 0.0129 MDMin: 101 15:57:14 -3227.344529 0.0227 MDMin: 102 15:57:17 -3227.344539 0.0191 MDMin: 103 15:57:19 -3227.344560 0.0128 MDMin: 104 15:57:21 -3227.344557 0.0227 MDMin: 105 15:57:23 -3227.344568 0.0191 MDMin: 106 15:57:25 -3227.344588 0.0128 MDMin: 107 15:57:27 -3227.344584 0.0228 MDMin: 108 15:57:30 -3227.344594 0.0191 MDMin: 109 15:57:31 -3227.344613 0.0127 MDMin: 110 15:57:33 -3227.344612 0.0228 MDMin: 111 15:57:35 -3227.344622 0.0192 MDMin: 112 15:57:37 -3227.344641 0.0127 MDMin: 113 15:57:38 -3227.344632 0.0229 MDMin: 114 15:57:40 -3227.344641 0.0192 MDMin: 115 15:57:42 -3227.344660 0.0126 MDMin: 116 15:57:44 -3227.344660 0.0084 MDMin: 117 15:57:44 -3227.344631 0.0260 MDMin: 118 15:57:45 -3227.344651 0.0187 MDMin: 119 15:57:47 -3227.344671 0.0106 MDMin: 120 15:57:48 -3227.344663 0.0091 MDMin: 121 15:57:50 -3227.344635 0.0273 MDMin: 122 15:57:51 -3227.344656 0.0191 MDMin: 123 15:57:52 -3227.344674 0.0114 MDMin: 124 15:57:53 -3227.344662 0.0096 MDMin: 125 15:57:55 -3227.344640 0.0070 MDMin: 126 15:57:57 -3227.344621 0.0283 MDMin: 127 15:57:57 -3227.344642 0.0201 MDMin: 128 15:57:58 -3227.344661 0.0121 MDMin: 129 15:57:58 -3227.344651 0.0098 MDMin: 130 15:57:59 -3227.344629 0.0070 MDMin: 131 15:57:59 -3227.344608 0.0285 MDMin: 132 15:58:01 -3227.344629 0.0201 MDMin: 133 15:58:02 -3227.344646 0.0122 MDMin: 134 15:58:03 -3227.344634 0.0099 MDMin: 135 15:58:04 -3227.344612 0.0071 MDMin: 136 15:58:06 -3227.344593 0.0041 MDMin: 137 15:58:07 -3227.344577 0.0023 MDMin: 138 15:58:09 -3227.344559 0.0293 MDMin: 139 15:58:09 -3227.344580 0.0209 MDMin: 140 15:58:11 -3227.344599 0.0128 MDMin: 141 15:58:12 -3227.344590 0.0105 MDMin: 142 15:58:13 -3227.344569 0.0076 MDMin: 143 15:58:14 -3227.344552 0.0045 MDMin: 144 15:58:16 -3227.344539 0.0023 MDMin: 145 15:58:17 -3227.344520 0.0294 MDMin: 146 15:58:19 -3227.344541 0.0209 MDMin: 147 15:58:20 -3227.344559 0.0129 MDMin: 148 15:58:21 -3227.344550 0.0105 MDMin: 149 15:58:23 -3227.344529 0.0076 MDMin: 150 15:58:24 -3227.344512 0.0045 MDMin: 151 15:58:25 -3227.344499 0.0022 MDMin: 152 15:58:26 -3227.344485 0.0017 MDMin: 153 15:58:27 -3227.344470 0.0013 MDMin: 154 15:58:28 -3227.344456 0.0298 MDMin: 155 15:58:29 -3227.344478 0.0214 MDMin: 156 15:58:30 -3227.344499 0.0132 MDMin: 157 15:58:32 -3227.344492 0.0108 MDMin: 158 15:58:32 -3227.344473 0.0079 MDMin: 159 15:58:33 -3227.344458 0.0047 MDMin: 160 15:58:34 -3227.344447 0.0023 MDMin: 161 15:58:34 -3227.344434 0.0016 MDMin: 162 15:58:35 -3227.344415 0.0297 MDMin: 163 15:58:36 -3227.344437 0.0214 MDMin: 164 15:58:37 -3227.344457 0.0131 MDMin: 165 15:58:38 -3227.344450 0.0108 MDMin: 166 15:58:39 -3227.344431 0.0080 MDMin: 167 15:58:40 -3227.344417 0.0047 MDMin: 168 15:58:41 -3227.344406 0.0023 MDMin: 169 15:58:42 -3227.344393 0.0016 MDMin: 170 15:58:44 -3227.344381 0.0013 MDMin: 171 15:58:45 -3227.344370 0.0011 MDMin: 172 15:58:46 -3227.344359 0.0299 MDMin: 173 15:58:47 -3227.344382 0.0215 MDMin: 174 15:58:48 -3227.344404 0.0133 MDMin: 175 15:58:49 -3227.344399 0.0109 MDMin: 176 15:58:50 -3227.344383 0.0080 MDMin: 177 15:58:51 -3227.344370 0.0047 MDMin: 178 15:58:52 -3227.344360 0.0024 MDMin: 179 15:58:53 -3227.344349 0.0016 MDMin: 180 15:58:53 -3227.344334 0.0297 MDMin: 181 15:58:55 -3227.344357 0.0214 MDMin: 182 15:58:56 -3227.344378 0.0131 MDMin: 183 15:58:56 -3227.344373 0.0108 MDMin: 184 15:58:57 -3227.344356 0.0080 MDMin: 185 15:58:58 -3227.344343 0.0048 MDMin: 186 15:58:59 -3227.344333 0.0023 MDMin: 187 15:59:00 -3227.344321 0.0016 MDMin: 188 15:59:01 -3227.344310 0.0013 MDMin: 189 15:59:02 -3227.344300 0.0011 MDMin: 190 15:59:03 -3227.344289 0.0299 MDMin: 191 15:59:04 -3227.344312 0.0215 MDMin: 192 15:59:05 -3227.344335 0.0133 MDMin: 193 15:59:06 -3227.344332 0.0109 MDMin: 194 15:59:07 -3227.344317 0.0080 MDMin: 195 15:59:08 -3227.344305 0.0048 MDMin: 196 15:59:09 -3227.344296 0.0024 MDMin: 197 15:59:10 -3227.344285 0.0016 MDMin: 198 15:59:11 -3227.344274 0.0297 MDMin: 199 15:59:12 -3227.344296 0.0214 MDMin: 200 15:59:12 -3227.344318 0.0131 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3227.328884 Iterations: 16 Function evaluations: 32 Formation Energy: 2.6189715203745436 Migration Energy: 1.1329231455338231 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:59:16 -5131.076464 0.7859 MDMin: 1 15:59:16 -5131.168486 0.6114 MDMin: 2 15:59:17 -5131.337172 0.3969 MDMin: 3 15:59:17 -5131.450257 0.2069 MDMin: 4 15:59:18 -5131.489645 0.1355 MDMin: 5 15:59:18 -5131.494405 0.1288 MDMin: 6 15:59:19 -5131.495505 0.0754 MDMin: 7 15:59:19 -5131.497373 0.0573 MDMin: 8 15:59:20 -5131.499099 0.0553 MDMin: 9 15:59:20 -5131.500214 0.0523 MDMin: 10 15:59:21 -5131.500696 0.0358 MDMin: 11 15:59:21 -5131.501308 0.0322 MDMin: 12 15:59:22 -5131.502010 0.0281 MDMin: 13 15:59:22 -5131.502588 0.0248 MDMin: 14 15:59:23 -5131.502891 0.0232 MDMin: 15 15:59:23 -5131.503216 0.0215 MDMin: 16 15:59:24 -5131.503633 0.0193 MDMin: 17 15:59:25 -5131.504056 0.0172 MDMin: 18 15:59:26 -5131.504322 0.0160 MDMin: 19 15:59:27 -5131.504495 0.0152 MDMin: 20 15:59:27 -5131.504745 0.0141 MDMin: 21 15:59:27 -5131.505063 0.0127 MDMin: 22 15:59:28 -5131.505352 0.0115 MDMin: 23 15:59:28 -5131.505487 0.0109 MDMin: 24 15:59:29 -5131.505614 0.0104 MDMin: 25 15:59:29 -5131.505800 0.0097 MDMin: 26 15:59:30 -5131.506022 0.0089 MDMin: 27 15:59:31 -5131.506195 0.0278 MDMin: 28 15:59:31 -5131.506313 0.0141 MDMin: 29 15:59:32 -5131.506421 0.0249 MDMin: 30 15:59:32 -5131.506608 0.0194 MDMin: 31 15:59:33 -5131.506803 0.0190 MDMin: 32 15:59:33 -5131.506907 0.0251 MDMin: 33 15:59:34 -5131.507001 0.0209 MDMin: 34 15:59:34 -5131.507101 0.0190 MDMin: 35 15:59:35 -5131.507244 0.0217 MDMin: 36 15:59:35 -5131.507366 0.0202 MDMin: 37 15:59:36 -5131.507466 0.0159 MDMin: 38 15:59:36 -5131.507517 0.0217 MDMin: 39 15:59:37 -5131.507613 0.0176 MDMin: 40 15:59:37 -5131.507676 0.0205 MDMin: 41 15:59:37 -5131.507770 0.0186 MDMin: 42 15:59:38 -5131.507831 0.0193 MDMin: 43 15:59:38 -5131.507898 0.0184 MDMin: 44 15:59:39 -5131.507953 0.0191 MDMin: 45 15:59:39 -5131.508021 0.0186 MDMin: 46 15:59:39 -5131.508079 0.0188 MDMin: 47 15:59:40 -5131.508137 0.0182 MDMin: 48 15:59:40 -5131.508188 0.0184 MDMin: 49 15:59:41 -5131.508240 0.0182 MDMin: 50 15:59:41 -5131.508290 0.0183 MDMin: 51 15:59:42 -5131.508338 0.0180 MDMin: 52 15:59:42 -5131.508384 0.0180 MDMin: 53 15:59:43 -5131.508425 0.0178 MDMin: 54 15:59:43 -5131.508469 0.0178 MDMin: 55 15:59:43 -5131.508505 0.0176 MDMin: 56 15:59:44 -5131.508546 0.0176 MDMin: 57 15:59:44 -5131.508578 0.0174 MDMin: 58 15:59:45 -5131.508617 0.0174 MDMin: 59 15:59:45 -5131.508644 0.0173 MDMin: 60 15:59:46 -5131.508682 0.0173 MDMin: 61 15:59:46 -5131.508706 0.0171 MDMin: 62 15:59:47 -5131.508742 0.0131 MDMin: 63 15:59:47 -5131.508744 0.0212 MDMin: 64 15:59:48 -5131.508798 0.0147 MDMin: 65 15:59:49 -5131.508830 0.0099 MDMin: 66 15:59:49 -5131.508826 0.0233 MDMin: 67 15:59:50 -5131.508863 0.0165 MDMin: 68 15:59:50 -5131.508897 0.0111 MDMin: 69 15:59:51 -5131.508904 0.0235 MDMin: 70 15:59:51 -5131.508946 0.0152 MDMin: 71 15:59:52 -5131.508973 0.0101 MDMin: 72 15:59:52 -5131.508969 0.0234 MDMin: 73 15:59:53 -5131.509001 0.0158 MDMin: 74 15:59:54 -5131.509029 0.0103 MDMin: 75 15:59:54 -5131.509030 0.0245 MDMin: 76 15:59:55 -5131.509068 0.0153 MDMin: 77 15:59:55 -5131.509094 0.0100 MDMin: 78 15:59:56 -5131.509085 0.0247 MDMin: 79 15:59:56 -5131.509116 0.0159 MDMin: 80 15:59:57 -5131.509141 0.0100 MDMin: 81 15:59:57 -5131.509143 0.0249 MDMin: 82 15:59:58 -5131.509174 0.0157 MDMin: 83 15:59:58 -5131.509198 0.0100 MDMin: 84 15:59:59 -5131.509184 0.0251 MDMin: 85 15:59:59 -5131.509212 0.0160 MDMin: 86 16:00:00 -5131.509234 0.0100 MDMin: 87 16:00:00 -5131.509232 0.0080 MDMin: 88 16:00:01 -5131.509214 0.0270 MDMin: 89 16:00:01 -5131.509240 0.0186 MDMin: 90 16:00:02 -5131.509266 0.0108 MDMin: 91 16:00:02 -5131.509266 0.0090 MDMin: 92 16:00:02 -5131.509240 0.0275 MDMin: 93 16:00:03 -5131.509268 0.0181 MDMin: 94 16:00:03 -5131.509290 0.0110 MDMin: 95 16:00:04 -5131.509285 0.0087 MDMin: 96 16:00:04 -5131.509269 0.0061 MDMin: 97 16:00:05 -5131.509259 0.0036 MDMin: 98 16:00:05 -5131.509245 0.0284 MDMin: 99 16:00:06 -5131.509272 0.0189 MDMin: 100 16:00:06 -5131.509294 0.0119 MDMin: 101 16:00:07 -5131.509289 0.0091 MDMin: 102 16:00:07 -5131.509271 0.0060 MDMin: 103 16:00:08 -5131.509253 0.0286 MDMin: 104 16:00:08 -5131.509277 0.0200 MDMin: 105 16:00:09 -5131.509298 0.0121 MDMin: 106 16:00:09 -5131.509292 0.0098 MDMin: 107 16:00:10 -5131.509274 0.0070 MDMin: 108 16:00:10 -5131.509260 0.0041 MDMin: 109 16:00:10 -5131.509250 0.0025 MDMin: 110 16:00:11 -5131.509236 0.0291 MDMin: 111 16:00:11 -5131.509260 0.0201 MDMin: 112 16:00:12 -5131.509282 0.0125 MDMin: 113 16:00:12 -5131.509276 0.0099 MDMin: 114 16:00:13 -5131.509259 0.0067 MDMin: 115 16:00:13 -5131.509245 0.0039 MDMin: 116 16:00:14 -5131.509235 0.0290 MDMin: 117 16:00:14 -5131.509258 0.0203 MDMin: 118 16:00:15 -5131.509279 0.0125 MDMin: 119 16:00:15 -5131.509272 0.0101 MDMin: 120 16:00:15 -5131.509253 0.0071 MDMin: 121 16:00:16 -5131.509239 0.0041 MDMin: 122 16:00:17 -5131.509229 0.0023 MDMin: 123 16:00:17 -5131.509216 0.0293 MDMin: 124 16:00:17 -5131.509240 0.0206 MDMin: 125 16:00:18 -5131.509261 0.0128 MDMin: 126 16:00:19 -5131.509256 0.0103 MDMin: 127 16:00:19 -5131.509239 0.0072 MDMin: 128 16:00:20 -5131.509225 0.0042 MDMin: 129 16:00:21 -5131.509215 0.0023 MDMin: 130 16:00:21 -5131.509198 0.0294 MDMin: 131 16:00:22 -5131.509220 0.0208 MDMin: 132 16:00:22 -5131.509241 0.0128 MDMin: 133 16:00:22 -5131.509235 0.0104 MDMin: 134 16:00:23 -5131.509218 0.0075 MDMin: 135 16:00:24 -5131.509204 0.0044 MDMin: 136 16:00:24 -5131.509193 0.0022 MDMin: 137 16:00:24 -5131.509182 0.0017 MDMin: 138 16:00:25 -5131.509169 0.0014 MDMin: 139 16:00:25 -5131.509156 0.0298 MDMin: 140 16:00:26 -5131.509179 0.0214 MDMin: 141 16:00:26 -5131.509202 0.0131 MDMin: 142 16:00:27 -5131.509198 0.0108 MDMin: 143 16:00:27 -5131.509182 0.0079 MDMin: 144 16:00:28 -5131.509169 0.0046 MDMin: 145 16:00:28 -5131.509159 0.0023 MDMin: 146 16:00:28 -5131.509148 0.0017 MDMin: 147 16:00:29 -5131.509130 0.0297 MDMin: 148 16:00:29 -5131.509153 0.0213 MDMin: 149 16:00:30 -5131.509174 0.0131 MDMin: 150 16:00:30 -5131.509170 0.0108 MDMin: 151 16:00:30 -5131.509154 0.0079 MDMin: 152 16:00:31 -5131.509141 0.0047 MDMin: 153 16:00:31 -5131.509131 0.0023 MDMin: 154 16:00:31 -5131.509119 0.0016 MDMin: 155 16:00:32 -5131.509107 0.0013 MDMin: 156 16:00:32 -5131.509097 0.0011 MDMin: 157 16:00:33 -5131.509086 0.0300 MDMin: 158 16:00:33 -5131.509110 0.0215 MDMin: 159 16:00:34 -5131.509133 0.0133 MDMin: 160 16:00:34 -5131.509130 0.0109 MDMin: 161 16:00:35 -5131.509115 0.0080 MDMin: 162 16:00:35 -5131.509104 0.0047 MDMin: 163 16:00:35 -5131.509094 0.0024 MDMin: 164 16:00:36 -5131.509084 0.0016 MDMin: 165 16:00:36 -5131.509071 0.0297 MDMin: 166 16:00:37 -5131.509094 0.0214 MDMin: 167 16:00:37 -5131.509116 0.0131 MDMin: 168 16:00:38 -5131.509113 0.0108 MDMin: 169 16:00:38 -5131.509098 0.0080 MDMin: 170 16:00:38 -5131.509085 0.0047 MDMin: 171 16:00:39 -5131.509076 0.0023 MDMin: 172 16:00:39 -5131.509065 0.0016 MDMin: 173 16:00:40 -5131.509054 0.0013 MDMin: 174 16:00:40 -5131.509045 0.0011 MDMin: 175 16:00:40 -5131.509033 0.0300 MDMin: 176 16:00:41 -5131.509056 0.0216 MDMin: 177 16:00:41 -5131.509080 0.0133 MDMin: 178 16:00:42 -5131.509078 0.0109 MDMin: 179 16:00:42 -5131.509064 0.0080 MDMin: 180 16:00:42 -5131.509053 0.0048 MDMin: 181 16:00:43 -5131.509044 0.0024 MDMin: 182 16:00:43 -5131.509034 0.0016 MDMin: 183 16:00:44 -5131.509024 0.0013 MDMin: 184 16:00:44 -5131.509011 0.0299 MDMin: 185 16:00:45 -5131.509034 0.0215 MDMin: 186 16:00:45 -5131.509057 0.0132 MDMin: 187 16:00:45 -5131.509054 0.0109 MDMin: 188 16:00:46 -5131.509040 0.0080 MDMin: 189 16:00:46 -5131.509029 0.0047 MDMin: 190 16:00:47 -5131.509020 0.0023 MDMin: 191 16:00:47 -5131.509009 0.0016 MDMin: 192 16:00:47 -5131.508998 0.0012 MDMin: 193 16:00:48 -5131.508990 0.0010 MDMin: 194 16:00:48 -5131.508982 0.0009 Optimization terminated successfully. Current function value: 5131.493528 Iterations: 16 Function evaluations: 32 Formation Energy: 2.6187921531727625 Migration Energy: 1.1320726567837482 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1361579978961345, 2.61931076489941] [6, 1.1329231455338231, 2.6189715203745436] [7, 1.1320726567837482, 2.6187921531727625] [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: [1.1361579978961345, 1.1329231455338231] Fitting Results: (array([1.12847967, 0.95979136]), 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: [1.1329231455338231, 1.1320726567837482] Fitting Results: (array([1.13062616, 0.49614969]), 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: [1.1361579978961345, 1.1329231455338231, 1.1320726567837482] Fitting Results: (array([1.12944193, 0.82521288]), array([1.78707042e-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: [2.61931076489941, 2.6189715203745436] Fitting Results: (array([2.61850553, 0.10065497]), 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: [2.6189715203745436, 2.6187921531727625] Fitting Results: (array([2.61848709, 0.10463746]), 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: [2.61931076489941, 2.6189715203745436, 2.6187921531727625] Fitting Results: (array([2.61849726, 0.10181094]), array([1.31851801e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1306261562324402, 0.001184223313843491] Vacancy Formation Energy: [2.6184870876957187, 1.017198723696211e-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" 1.1306261562324402 "source-unit" "eV" "source-std-uncert-value" 0.001184223313843491 } "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" 3.284958705306054 "source-unit" "angstrom" } "host-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-c" { "source-value" 3.284958705306054 "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" [ "Nb" ] } } { "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" 2.6184870876957187 "source-unit" "eV" "source-std-uncert-value" 1.017198723696211e-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" [ "bcc" ] } "host-a" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "host-c" { "source-value" 3.284958705306054 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.993414286132529 "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" 3.284958705306054 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.284958705306054 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.284958705306054 "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" [ "Nb" ] } } ]