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: Si Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 diamond [5.431000009179116] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:23:38 -991.403010 1.3022 MDMin: 1 12:23:39 -991.468004 0.8063 MDMin: 2 12:23:41 -991.514891 1.5735 MDMin: 3 12:23:42 -991.562587 1.9328 MDMin: 4 12:23:42 -991.601331 0.6404 MDMin: 5 12:23:43 -991.614366 1.3575 MDMin: 6 12:23:44 -991.624098 1.1769 MDMin: 7 12:23:45 -991.631462 1.3158 MDMin: 8 12:23:46 -991.636756 0.5326 MDMin: 9 12:23:46 -991.640478 0.2797 MDMin: 10 12:23:47 -991.645077 0.3502 MDMin: 11 12:23:48 -991.649241 0.5224 MDMin: 12 12:23:49 -991.652108 0.4877 MDMin: 13 12:23:50 -991.654166 0.2374 MDMin: 14 12:23:50 -991.655873 0.1308 MDMin: 15 12:23:51 -991.658457 0.2074 MDMin: 16 12:23:52 -991.660515 0.3131 MDMin: 17 12:23:52 -991.661887 0.2574 MDMin: 18 12:23:53 -991.662911 0.1262 MDMin: 19 12:23:54 -991.663781 0.0883 MDMin: 20 12:23:55 -991.665155 0.1307 MDMin: 21 12:23:55 -991.666214 0.1872 MDMin: 22 12:23:56 -991.666935 0.1571 MDMin: 23 12:23:57 -991.667483 0.0787 MDMin: 24 12:23:57 -991.667938 0.0600 MDMin: 25 12:23:58 -991.668667 0.0978 MDMin: 26 12:23:59 -991.669222 0.1361 MDMin: 27 12:23:59 -991.669604 0.1073 MDMin: 28 12:24:00 -991.669897 0.0537 MDMin: 29 12:24:01 -991.670135 0.0484 MDMin: 30 12:24:01 -991.670507 0.0539 MDMin: 31 12:24:02 -991.670781 0.0891 MDMin: 32 12:24:02 -991.670973 0.0763 MDMin: 33 12:24:03 -991.671122 0.0411 MDMin: 34 12:24:04 -991.671237 0.0406 MDMin: 35 12:24:04 -991.671404 0.0425 MDMin: 36 12:24:05 -991.671513 0.0689 MDMin: 37 12:24:06 -991.671596 0.0588 MDMin: 38 12:24:07 -991.671659 0.0353 MDMin: 39 12:24:07 -991.671701 0.0344 MDMin: 40 12:24:08 -991.671745 0.0356 MDMin: 41 12:24:09 -991.671760 0.0566 MDMin: 42 12:24:09 -991.671778 0.0466 MDMin: 43 12:24:09 -991.671789 0.0306 MDMin: 44 12:24:09 -991.671783 0.0301 MDMin: 45 12:24:09 -991.671755 0.0329 MDMin: 46 12:24:09 -991.671719 0.0465 MDMin: 47 12:24:09 -991.671700 0.0354 MDMin: 48 12:24:09 -991.671678 0.0272 MDMin: 49 12:24:10 -991.671634 0.0265 MDMin: 50 12:24:11 -991.671565 0.0323 MDMin: 51 12:24:11 -991.671506 0.0387 MDMin: 52 12:24:12 -991.671466 0.0256 MDMin: 53 12:24:12 -991.671424 0.0243 MDMin: 54 12:24:13 -991.671344 0.0238 MDMin: 55 12:24:14 -991.671247 0.0335 MDMin: 56 12:24:14 -991.671178 0.0339 MDMin: 57 12:24:15 -991.671131 0.0223 MDMin: 58 12:24:15 -991.671073 0.0221 MDMin: 59 12:24:16 -991.670960 0.0214 MDMin: 60 12:24:16 -991.670849 0.0333 MDMin: 61 12:24:17 -991.670777 0.0297 MDMin: 62 12:24:18 -991.670721 0.0204 MDMin: 63 12:24:18 -991.670655 0.0201 MDMin: 64 12:24:19 -991.670533 0.0196 MDMin: 65 12:24:19 -991.670418 0.0297 MDMin: 66 12:24:20 -991.670340 0.0264 MDMin: 67 12:24:20 -991.670279 0.0186 MDMin: 68 12:24:21 -991.670205 0.0185 MDMin: 69 12:24:21 -991.670081 0.0180 MDMin: 70 12:24:22 -991.669966 0.0273 MDMin: 71 12:24:23 -991.669887 0.0236 MDMin: 72 12:24:23 -991.669823 0.0173 MDMin: 73 12:24:24 -991.669742 0.0171 MDMin: 74 12:24:25 -991.669618 0.0181 MDMin: 75 12:24:26 -991.669509 0.0257 MDMin: 76 12:24:26 -991.669431 0.0213 MDMin: 77 12:24:27 -991.669366 0.0161 MDMin: 78 12:24:28 -991.669277 0.0159 MDMin: 79 12:24:29 -991.669154 0.0195 MDMin: 80 12:24:29 -991.669052 0.0252 MDMin: 81 12:24:30 -991.668977 0.0194 MDMin: 82 12:24:30 -991.668912 0.0151 MDMin: 83 12:24:31 -991.668814 0.0148 MDMin: 84 12:24:31 -991.668693 0.0217 MDMin: 85 12:24:32 -991.668599 0.0255 MDMin: 86 12:24:33 -991.668528 0.0179 MDMin: 87 12:24:33 -991.668462 0.0142 MDMin: 88 12:24:34 -991.668358 0.0141 MDMin: 89 12:24:35 -991.668241 0.0239 MDMin: 90 12:24:36 -991.668152 0.0261 MDMin: 91 12:24:37 -991.668085 0.0170 MDMin: 92 12:24:38 -991.668018 0.0134 MDMin: 93 12:24:38 -991.667911 0.0158 MDMin: 94 12:24:38 -991.667799 0.0260 MDMin: 95 12:24:39 -991.667715 0.0269 MDMin: 96 12:24:40 -991.667651 0.0166 MDMin: 97 12:24:40 -991.667584 0.0128 MDMin: 98 12:24:41 -991.667477 0.0175 MDMin: 99 12:24:41 -991.667369 0.0279 MDMin: 100 12:24:42 -991.667290 0.0278 MDMin: 101 12:24:42 -991.667228 0.0167 MDMin: 102 12:24:43 -991.667160 0.0157 MDMin: 103 12:24:43 -991.667055 0.0193 MDMin: 104 12:24:44 -991.666952 0.0297 MDMin: 105 12:24:44 -991.666877 0.0287 MDMin: 106 12:24:45 -991.666818 0.0183 MDMin: 107 12:24:45 -991.666749 0.0189 MDMin: 108 12:24:46 -991.666647 0.0211 MDMin: 109 12:24:46 -991.666549 0.0315 MDMin: 110 12:24:46 -991.666477 0.0297 MDMin: 111 12:24:46 -991.666419 0.0222 MDMin: 112 12:24:46 -991.666351 0.0228 MDMin: 113 12:24:46 -991.666252 0.0239 MDMin: 114 12:24:47 -991.666159 0.0331 MDMin: 115 12:24:47 -991.666089 0.0305 MDMin: 116 12:24:47 -991.666034 0.0262 MDMin: 117 12:24:48 -991.665966 0.0270 MDMin: 118 12:24:48 -991.665869 0.0280 MDMin: 119 12:24:48 -991.665781 0.0346 MDMin: 120 12:24:48 -991.665714 0.0314 MDMin: 121 12:24:48 -991.665660 0.0304 MDMin: 122 12:24:48 -991.665593 0.0312 MDMin: 123 12:24:49 -991.665499 0.0322 MDMin: 124 12:24:49 -991.665414 0.0360 MDMin: 125 12:24:49 -991.665351 0.0339 MDMin: 126 12:24:50 -991.665298 0.0345 MDMin: 127 12:24:50 -991.665231 0.0353 MDMin: 128 12:24:50 -991.665141 0.0362 MDMin: 129 12:24:50 -991.665059 0.0373 MDMin: 130 12:24:50 -991.664998 0.0378 MDMin: 131 12:24:51 -991.664946 0.0384 MDMin: 132 12:24:51 -991.664881 0.0391 MDMin: 133 12:24:52 -991.664793 0.0400 MDMin: 134 12:24:53 -991.664714 0.0408 MDMin: 135 12:24:54 -991.664655 0.0414 MDMin: 136 12:24:54 -991.664605 0.0419 MDMin: 137 12:24:55 -991.664541 0.0425 MDMin: 138 12:24:55 -991.664456 0.0432 MDMin: 139 12:24:55 -991.664379 0.0439 MDMin: 140 12:24:56 -991.664322 0.0444 MDMin: 141 12:24:56 -991.664272 0.0448 MDMin: 142 12:24:56 -991.664210 0.0453 MDMin: 143 12:24:56 -991.664127 0.0459 MDMin: 144 12:24:57 -991.664053 0.0464 MDMin: 145 12:24:57 -991.663997 0.0468 MDMin: 146 12:24:57 -991.663949 0.0471 MDMin: 147 12:24:57 -991.663888 0.0475 MDMin: 148 12:24:58 -991.663807 0.0479 MDMin: 149 12:24:58 -991.663735 0.0483 MDMin: 150 12:24:58 -991.663680 0.0485 MDMin: 151 12:24:58 -991.663633 0.0487 MDMin: 152 12:24:59 -991.663574 0.0489 MDMin: 153 12:24:59 -991.663495 0.0492 MDMin: 154 12:24:59 -991.663425 0.0494 MDMin: 155 12:24:59 -991.663371 0.0495 MDMin: 156 12:24:59 -991.663325 0.0496 MDMin: 157 12:24:59 -991.663267 0.0497 MDMin: 158 12:25:00 -991.663191 0.0497 MDMin: 159 12:25:00 -991.663122 0.0498 MDMin: 160 12:25:00 -991.663069 0.0498 MDMin: 161 12:25:00 -991.663024 0.0498 MDMin: 162 12:25:00 -991.662968 0.0497 MDMin: 163 12:25:00 -991.662894 0.0497 MDMin: 164 12:25:00 -991.662825 0.0496 MDMin: 165 12:25:01 -991.662773 0.0495 MDMin: 166 12:25:01 -991.662729 0.0493 MDMin: 167 12:25:01 -991.662676 0.0492 MDMin: 168 12:25:01 -991.662603 0.0490 MDMin: 169 12:25:01 -991.662535 0.0488 MDMin: 170 12:25:02 -991.662484 0.0486 MDMin: 171 12:25:02 -991.662441 0.0484 MDMin: 172 12:25:02 -991.662389 0.0482 MDMin: 173 12:25:02 -991.662318 0.0482 MDMin: 174 12:25:03 -991.662251 0.0488 MDMin: 175 12:25:03 -991.662200 0.0492 MDMin: 176 12:25:03 -991.662158 0.0495 MDMin: 177 12:25:03 -991.662109 0.0499 MDMin: 178 12:25:03 -991.662040 0.0504 MDMin: 179 12:25:03 -991.661973 0.0509 MDMin: 180 12:25:04 -991.661922 0.0512 MDMin: 181 12:25:04 -991.661881 0.0515 MDMin: 182 12:25:04 -991.661834 0.0519 MDMin: 183 12:25:04 -991.661767 0.0523 MDMin: 184 12:25:04 -991.661700 0.0527 MDMin: 185 12:25:05 -991.661649 0.0531 MDMin: 186 12:25:05 -991.661608 0.0533 MDMin: 187 12:25:05 -991.661564 0.0536 MDMin: 188 12:25:05 -991.661500 0.0540 MDMin: 189 12:25:06 -991.661432 0.0543 MDMin: 190 12:25:06 -991.661381 0.0546 MDMin: 191 12:25:06 -991.661341 0.0549 MDMin: 192 12:25:06 -991.661300 0.0551 MDMin: 193 12:25:06 -991.661237 0.0554 MDMin: 194 12:25:07 -991.661169 0.0557 MDMin: 195 12:25:07 -991.661118 0.0559 MDMin: 196 12:25:07 -991.661079 0.0560 MDMin: 197 12:25:07 -991.661040 0.0562 MDMin: 198 12:25:08 -991.660979 0.0564 MDMin: 199 12:25:08 -991.660911 0.0566 MDMin: 200 12:25:08 -991.660859 0.0568 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.708505 Iterations: 14 Function evaluations: 28 Formation Energy: 2.955395574084605 Migration Energy: 0.7860992006158085 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:13 -2361.887590 1.3063 MDMin: 1 12:25:13 -2361.952943 0.8128 MDMin: 2 12:25:14 -2361.999743 1.5839 MDMin: 3 12:25:14 -2362.048481 1.9216 MDMin: 4 12:25:14 -2362.086624 0.6575 MDMin: 5 12:25:15 -2362.099597 1.4085 MDMin: 6 12:25:15 -2362.109366 1.1896 MDMin: 7 12:25:16 -2362.116770 1.3155 MDMin: 8 12:25:17 -2362.122057 0.5211 MDMin: 9 12:25:18 -2362.125787 0.2726 MDMin: 10 12:25:18 -2362.130555 0.3604 MDMin: 11 12:25:19 -2362.134749 0.5445 MDMin: 12 12:25:20 -2362.137600 0.4989 MDMin: 13 12:25:21 -2362.139618 0.2280 MDMin: 14 12:25:23 -2362.141398 0.1398 MDMin: 15 12:25:24 -2362.144066 0.2417 MDMin: 16 12:25:25 -2362.146059 0.3531 MDMin: 17 12:25:25 -2362.147407 0.2719 MDMin: 18 12:25:26 -2362.148412 0.1321 MDMin: 19 12:25:26 -2362.149358 0.0937 MDMin: 20 12:25:27 -2362.150681 0.1485 MDMin: 21 12:25:29 -2362.151660 0.2108 MDMin: 22 12:25:29 -2362.152368 0.1573 MDMin: 23 12:25:30 -2362.152904 0.0781 MDMin: 24 12:25:31 -2362.153452 0.0660 MDMin: 25 12:25:32 -2362.154139 0.1092 MDMin: 26 12:25:33 -2362.154638 0.1264 MDMin: 27 12:25:34 -2362.155021 0.0950 MDMin: 28 12:25:35 -2362.155313 0.0506 MDMin: 29 12:25:36 -2362.155656 0.0527 MDMin: 30 12:25:37 -2362.156018 0.0789 MDMin: 31 12:25:38 -2362.156275 0.0875 MDMin: 32 12:25:39 -2362.156480 0.0528 MDMin: 33 12:25:40 -2362.156637 0.0423 MDMin: 34 12:25:41 -2362.156855 0.0408 MDMin: 35 12:25:42 -2362.157037 0.0669 MDMin: 36 12:25:43 -2362.157168 0.0616 MDMin: 37 12:25:43 -2362.157274 0.0368 MDMin: 38 12:25:43 -2362.157354 0.0363 MDMin: 39 12:25:44 -2362.157463 0.0352 MDMin: 40 12:25:44 -2362.157533 0.0527 MDMin: 41 12:25:44 -2362.157593 0.0454 MDMin: 42 12:25:45 -2362.157641 0.0322 MDMin: 43 12:25:45 -2362.157670 0.0315 MDMin: 44 12:25:45 -2362.157696 0.0304 MDMin: 45 12:25:46 -2362.157702 0.0407 MDMin: 46 12:25:47 -2362.157717 0.0334 MDMin: 47 12:25:47 -2362.157727 0.0285 MDMin: 48 12:25:48 -2362.157720 0.0281 MDMin: 49 12:25:49 -2362.157694 0.0268 MDMin: 50 12:25:50 -2362.157665 0.0321 MDMin: 51 12:25:51 -2362.157652 0.0258 MDMin: 52 12:25:52 -2362.157637 0.0258 MDMin: 53 12:25:53 -2362.157599 0.0251 MDMin: 54 12:25:54 -2362.157540 0.0244 MDMin: 55 12:25:55 -2362.157494 0.0272 MDMin: 56 12:25:56 -2362.157465 0.0238 MDMin: 57 12:25:56 -2362.157432 0.0235 MDMin: 58 12:25:57 -2362.157363 0.0230 MDMin: 59 12:25:57 -2362.157280 0.0245 MDMin: 60 12:25:57 -2362.157225 0.0246 MDMin: 61 12:25:57 -2362.157189 0.0218 MDMin: 62 12:25:58 -2362.157142 0.0216 MDMin: 63 12:25:58 -2362.157046 0.0210 MDMin: 64 12:25:58 -2362.156949 0.0239 MDMin: 65 12:25:59 -2362.156888 0.0217 MDMin: 66 12:25:59 -2362.156843 0.0202 MDMin: 67 12:25:59 -2362.156788 0.0200 MDMin: 68 12:25:59 -2362.156682 0.0195 MDMin: 69 12:26:00 -2362.156577 0.0213 MDMin: 70 12:26:00 -2362.156509 0.0195 MDMin: 71 12:26:00 -2362.156458 0.0187 MDMin: 72 12:26:01 -2362.156398 0.0186 MDMin: 73 12:26:01 -2362.156286 0.0181 MDMin: 74 12:26:01 -2362.156176 0.0192 MDMin: 75 12:26:02 -2362.156104 0.0176 MDMin: 76 12:26:03 -2362.156049 0.0176 MDMin: 77 12:26:04 -2362.155985 0.0174 MDMin: 78 12:26:05 -2362.155869 0.0171 MDMin: 79 12:26:06 -2362.155758 0.0176 MDMin: 80 12:26:08 -2362.155683 0.0165 MDMin: 81 12:26:09 -2362.155625 0.0164 MDMin: 82 12:26:10 -2362.155559 0.0164 MDMin: 83 12:26:10 -2362.155442 0.0160 MDMin: 84 12:26:10 -2362.155330 0.0164 MDMin: 85 12:26:11 -2362.155254 0.0155 MDMin: 86 12:26:13 -2362.155195 0.0155 MDMin: 87 12:26:14 -2362.155127 0.0154 MDMin: 88 12:26:15 -2362.155011 0.0152 MDMin: 89 12:26:16 -2362.154900 0.0155 MDMin: 90 12:26:17 -2362.154823 0.0147 MDMin: 91 12:26:18 -2362.154764 0.0146 MDMin: 92 12:26:19 -2362.154695 0.0146 MDMin: 93 12:26:20 -2362.154580 0.0143 MDMin: 94 12:26:21 -2362.154472 0.0150 MDMin: 95 12:26:22 -2362.154395 0.0139 MDMin: 96 12:26:24 -2362.154336 0.0139 MDMin: 97 12:26:25 -2362.154266 0.0138 MDMin: 98 12:26:26 -2362.154153 0.0136 MDMin: 99 12:26:26 -2362.154048 0.0147 MDMin: 100 12:26:27 -2362.153973 0.0136 MDMin: 101 12:26:28 -2362.153914 0.0132 MDMin: 102 12:26:29 -2362.153844 0.0131 MDMin: 103 12:26:30 -2362.153733 0.0129 MDMin: 104 12:26:31 -2362.153632 0.0147 MDMin: 105 12:26:31 -2362.153558 0.0134 MDMin: 106 12:26:32 -2362.153500 0.0126 MDMin: 107 12:26:33 -2362.153429 0.0124 MDMin: 108 12:26:34 -2362.153321 0.0123 MDMin: 109 12:26:35 -2362.153224 0.0149 MDMin: 110 12:26:36 -2362.153152 0.0133 MDMin: 111 12:26:36 -2362.153095 0.0129 MDMin: 112 12:26:37 -2362.153024 0.0132 MDMin: 113 12:26:38 -2362.152919 0.0136 MDMin: 114 12:26:38 -2362.152825 0.0151 MDMin: 115 12:26:39 -2362.152756 0.0143 MDMin: 116 12:26:40 -2362.152699 0.0148 MDMin: 117 12:26:41 -2362.152629 0.0155 MDMin: 118 12:26:42 -2362.152528 0.0164 MDMin: 119 12:26:42 -2362.152438 0.0173 MDMin: 120 12:26:43 -2362.152370 0.0180 MDMin: 121 12:26:44 -2362.152314 0.0185 MDMin: 122 12:26:45 -2362.152245 0.0192 MDMin: 123 12:26:47 -2362.152147 0.0203 MDMin: 124 12:26:47 -2362.152060 0.0212 MDMin: 125 12:26:48 -2362.151995 0.0220 MDMin: 126 12:26:50 -2362.151940 0.0226 MDMin: 127 12:26:51 -2362.151872 0.0234 MDMin: 128 12:26:52 -2362.151777 0.0245 MDMin: 129 12:26:53 -2362.151693 0.0255 MDMin: 130 12:26:53 -2362.151630 0.0263 MDMin: 131 12:26:54 -2362.151576 0.0270 MDMin: 132 12:26:55 -2362.151510 0.0278 MDMin: 133 12:26:56 -2362.151418 0.0289 MDMin: 134 12:26:56 -2362.151337 0.0300 MDMin: 135 12:26:57 -2362.151275 0.0308 MDMin: 136 12:26:58 -2362.151223 0.0315 MDMin: 137 12:26:58 -2362.151158 0.0323 MDMin: 138 12:26:59 -2362.151070 0.0335 MDMin: 139 12:27:00 -2362.150991 0.0345 MDMin: 140 12:27:00 -2362.150930 0.0354 MDMin: 141 12:27:01 -2362.150879 0.0361 MDMin: 142 12:27:02 -2362.150817 0.0369 MDMin: 143 12:27:03 -2362.150732 0.0380 MDMin: 144 12:27:04 -2362.150654 0.0390 MDMin: 145 12:27:05 -2362.150595 0.0398 MDMin: 146 12:27:05 -2362.150545 0.0405 MDMin: 147 12:27:07 -2362.150486 0.0412 MDMin: 148 12:27:08 -2362.150403 0.0423 MDMin: 149 12:27:08 -2362.150327 0.0432 MDMin: 150 12:27:09 -2362.150268 0.0439 MDMin: 151 12:27:10 -2362.150220 0.0446 MDMin: 152 12:27:11 -2362.150164 0.0452 MDMin: 153 12:27:12 -2362.150084 0.0461 MDMin: 154 12:27:13 -2362.150009 0.0469 MDMin: 155 12:27:14 -2362.149951 0.0476 MDMin: 156 12:27:15 -2362.149903 0.0481 MDMin: 157 12:27:15 -2362.149851 0.0486 MDMin: 158 12:27:16 -2362.149774 0.0493 MDMin: 159 12:27:16 -2362.149699 0.0500 MDMin: 160 12:27:16 -2362.149641 0.0505 MDMin: 161 12:27:16 -2362.149595 0.0509 MDMin: 162 12:27:17 -2362.149546 0.0513 MDMin: 163 12:27:17 -2362.149472 0.0518 MDMin: 164 12:27:17 -2362.149397 0.0523 MDMin: 165 12:27:17 -2362.149339 0.0526 MDMin: 166 12:27:17 -2362.149294 0.0529 MDMin: 167 12:27:18 -2362.149248 0.0531 MDMin: 168 12:27:18 -2362.149178 0.0534 MDMin: 169 12:27:19 -2362.149102 0.0537 MDMin: 170 12:27:19 -2362.149044 0.0539 MDMin: 171 12:27:20 -2362.149000 0.0540 MDMin: 172 12:27:20 -2362.148957 0.0541 MDMin: 173 12:27:21 -2362.148890 0.0542 MDMin: 174 12:27:21 -2362.148815 0.0543 MDMin: 175 12:27:21 -2362.148757 0.0543 MDMin: 176 12:27:22 -2362.148713 0.0543 MDMin: 177 12:27:22 -2362.148671 0.0543 MDMin: 178 12:27:22 -2362.148611 0.0542 MDMin: 179 12:27:23 -2362.148539 0.0541 MDMin: 180 12:27:23 -2362.148480 0.0539 MDMin: 181 12:27:24 -2362.148435 0.0538 MDMin: 182 12:27:25 -2362.148395 0.0536 MDMin: 183 12:27:26 -2362.148340 0.0534 MDMin: 184 12:27:27 -2362.148271 0.0532 MDMin: 185 12:27:28 -2362.148212 0.0529 MDMin: 186 12:27:28 -2362.148166 0.0526 MDMin: 187 12:27:29 -2362.148126 0.0524 MDMin: 188 12:27:30 -2362.148077 0.0521 MDMin: 189 12:27:31 -2362.148010 0.0517 MDMin: 190 12:27:32 -2362.147950 0.0513 MDMin: 191 12:27:33 -2362.147904 0.0510 MDMin: 192 12:27:34 -2362.147865 0.0507 MDMin: 193 12:27:35 -2362.147820 0.0504 MDMin: 194 12:27:36 -2362.147757 0.0499 MDMin: 195 12:27:36 -2362.147696 0.0494 MDMin: 196 12:27:37 -2362.147648 0.0490 MDMin: 197 12:27:37 -2362.147610 0.0486 MDMin: 198 12:27:38 -2362.147570 0.0482 MDMin: 199 12:27:38 -2362.147510 0.0477 MDMin: 200 12:27:38 -2362.147448 0.0471 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.201107 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9475033556295784 Migration Energy: 0.78138938731081 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:27:44 -4621.328803 1.3078 MDMin: 1 12:27:45 -4621.394323 0.8143 MDMin: 2 12:27:46 -4621.441048 1.5872 MDMin: 3 12:27:48 -4621.490305 1.9166 MDMin: 4 12:27:49 -4621.528008 0.6656 MDMin: 5 12:27:50 -4621.540948 1.4277 MDMin: 6 12:27:52 -4621.550722 1.1915 MDMin: 7 12:27:53 -4621.558129 1.3108 MDMin: 8 12:27:54 -4621.563412 0.5153 MDMin: 9 12:27:55 -4621.567148 0.2693 MDMin: 10 12:27:56 -4621.571984 0.3637 MDMin: 11 12:27:57 -4621.576180 0.5503 MDMin: 12 12:27:59 -4621.579025 0.4999 MDMin: 13 12:28:00 -4621.581038 0.2239 MDMin: 14 12:28:01 -4621.582826 0.1392 MDMin: 15 12:28:03 -4621.585511 0.2438 MDMin: 16 12:28:04 -4621.587494 0.3555 MDMin: 17 12:28:05 -4621.588839 0.2722 MDMin: 18 12:28:07 -4621.589843 0.1320 MDMin: 19 12:28:08 -4621.590797 0.0965 MDMin: 20 12:28:09 -4621.592116 0.1537 MDMin: 21 12:28:10 -4621.593084 0.2167 MDMin: 22 12:28:11 -4621.593787 0.1599 MDMin: 23 12:28:12 -4621.594317 0.0793 MDMin: 24 12:28:14 -4621.594880 0.0703 MDMin: 25 12:28:15 -4621.595560 0.1172 MDMin: 26 12:28:16 -4621.596047 0.1342 MDMin: 27 12:28:17 -4621.596423 0.0973 MDMin: 28 12:28:19 -4621.596709 0.0506 MDMin: 29 12:28:20 -4621.597070 0.0600 MDMin: 30 12:28:21 -4621.597426 0.0915 MDMin: 31 12:28:22 -4621.597675 0.0971 MDMin: 32 12:28:24 -4621.597874 0.0524 MDMin: 33 12:28:26 -4621.598029 0.0421 MDMin: 34 12:28:27 -4621.598253 0.0481 MDMin: 35 12:28:28 -4621.598425 0.0785 MDMin: 36 12:28:29 -4621.598555 0.0673 MDMin: 37 12:28:29 -4621.598658 0.0366 MDMin: 38 12:28:29 -4621.598739 0.0362 MDMin: 39 12:28:30 -4621.598843 0.0415 MDMin: 40 12:28:30 -4621.598909 0.0584 MDMin: 41 12:28:31 -4621.598970 0.0483 MDMin: 42 12:28:31 -4621.599016 0.0322 MDMin: 43 12:28:32 -4621.599047 0.0313 MDMin: 44 12:28:33 -4621.599072 0.0345 MDMin: 45 12:28:34 -4621.599082 0.0447 MDMin: 46 12:28:35 -4621.599101 0.0329 MDMin: 47 12:28:37 -4621.599110 0.0285 MDMin: 48 12:28:38 -4621.599102 0.0279 MDMin: 49 12:28:39 -4621.599079 0.0318 MDMin: 50 12:28:39 -4621.599060 0.0343 MDMin: 51 12:28:40 -4621.599054 0.0259 MDMin: 52 12:28:40 -4621.599038 0.0259 MDMin: 53 12:28:41 -4621.598995 0.0250 MDMin: 54 12:28:42 -4621.598939 0.0292 MDMin: 55 12:28:43 -4621.598904 0.0283 MDMin: 56 12:28:44 -4621.598885 0.0238 MDMin: 57 12:28:45 -4621.598851 0.0235 MDMin: 58 12:28:47 -4621.598778 0.0229 MDMin: 59 12:28:48 -4621.598703 0.0256 MDMin: 60 12:28:50 -4621.598659 0.0228 MDMin: 61 12:28:51 -4621.598626 0.0218 MDMin: 62 12:28:53 -4621.598580 0.0216 MDMin: 63 12:28:54 -4621.598493 0.0210 MDMin: 64 12:28:55 -4621.598407 0.0213 MDMin: 65 12:28:55 -4621.598354 0.0201 MDMin: 66 12:28:55 -4621.598313 0.0203 MDMin: 67 12:28:56 -4621.598257 0.0200 MDMin: 68 12:28:57 -4621.598161 0.0196 MDMin: 69 12:28:59 -4621.598071 0.0189 MDMin: 70 12:29:00 -4621.598012 0.0189 MDMin: 71 12:29:02 -4621.597965 0.0188 MDMin: 72 12:29:03 -4621.597900 0.0187 MDMin: 73 12:29:05 -4621.597798 0.0182 MDMin: 74 12:29:06 -4621.597709 0.0179 MDMin: 75 12:29:07 -4621.597647 0.0177 MDMin: 76 12:29:09 -4621.597595 0.0178 MDMin: 77 12:29:11 -4621.597521 0.0175 MDMin: 78 12:29:13 -4621.597416 0.0172 MDMin: 79 12:29:14 -4621.597330 0.0168 MDMin: 80 12:29:15 -4621.597268 0.0168 MDMin: 81 12:29:16 -4621.597212 0.0167 MDMin: 82 12:29:17 -4621.597127 0.0165 MDMin: 83 12:29:18 -4621.597020 0.0161 MDMin: 84 12:29:20 -4621.596938 0.0160 MDMin: 85 12:29:21 -4621.596877 0.0159 MDMin: 86 12:29:22 -4621.596820 0.0159 MDMin: 87 12:29:23 -4621.596723 0.0156 MDMin: 88 12:29:23 -4621.596614 0.0153 MDMin: 89 12:29:24 -4621.596535 0.0151 MDMin: 90 12:29:25 -4621.596477 0.0151 MDMin: 91 12:29:26 -4621.596418 0.0150 MDMin: 92 12:29:27 -4621.596312 0.0148 MDMin: 93 12:29:28 -4621.596201 0.0144 MDMin: 94 12:29:29 -4621.596124 0.0144 MDMin: 95 12:29:30 -4621.596068 0.0143 MDMin: 96 12:29:31 -4621.596009 0.0143 MDMin: 97 12:29:32 -4621.595896 0.0140 MDMin: 98 12:29:33 -4621.595785 0.0138 MDMin: 99 12:29:33 -4621.595710 0.0136 MDMin: 100 12:29:34 -4621.595654 0.0137 MDMin: 101 12:29:35 -4621.595596 0.0136 MDMin: 102 12:29:36 -4621.595485 0.0134 MDMin: 103 12:29:36 -4621.595372 0.0130 MDMin: 104 12:29:37 -4621.595297 0.0130 MDMin: 105 12:29:38 -4621.595241 0.0130 MDMin: 106 12:29:39 -4621.595183 0.0131 MDMin: 107 12:29:40 -4621.595076 0.0139 MDMin: 108 12:29:40 -4621.594967 0.0146 MDMin: 109 12:29:41 -4621.594892 0.0151 MDMin: 110 12:29:42 -4621.594837 0.0155 MDMin: 111 12:29:42 -4621.594780 0.0159 MDMin: 112 12:29:43 -4621.594674 0.0166 MDMin: 113 12:29:43 -4621.594567 0.0173 MDMin: 114 12:29:43 -4621.594493 0.0178 MDMin: 115 12:29:43 -4621.594439 0.0182 MDMin: 116 12:29:44 -4621.594383 0.0186 MDMin: 117 12:29:44 -4621.594280 0.0193 MDMin: 118 12:29:44 -4621.594175 0.0200 MDMin: 119 12:29:45 -4621.594102 0.0204 MDMin: 120 12:29:45 -4621.594049 0.0208 MDMin: 121 12:29:46 -4621.593994 0.0211 MDMin: 122 12:29:46 -4621.593895 0.0218 MDMin: 123 12:29:47 -4621.593792 0.0224 MDMin: 124 12:29:48 -4621.593721 0.0228 MDMin: 125 12:29:48 -4621.593668 0.0232 MDMin: 126 12:29:49 -4621.593614 0.0235 MDMin: 127 12:29:49 -4621.593519 0.0241 MDMin: 128 12:29:50 -4621.593420 0.0246 MDMin: 129 12:29:50 -4621.593350 0.0250 MDMin: 130 12:29:51 -4621.593298 0.0253 MDMin: 131 12:29:52 -4621.593245 0.0256 MDMin: 132 12:29:52 -4621.593154 0.0261 MDMin: 133 12:29:53 -4621.593058 0.0266 MDMin: 134 12:29:54 -4621.592989 0.0269 MDMin: 135 12:29:54 -4621.592938 0.0272 MDMin: 136 12:29:55 -4621.592886 0.0275 MDMin: 137 12:29:56 -4621.592800 0.0279 MDMin: 138 12:29:56 -4621.592707 0.0283 MDMin: 139 12:29:57 -4621.592639 0.0286 MDMin: 140 12:29:58 -4621.592588 0.0288 MDMin: 141 12:29:58 -4621.592538 0.0291 MDMin: 142 12:29:59 -4621.592456 0.0294 MDMin: 143 12:30:00 -4621.592366 0.0298 MDMin: 144 12:30:01 -4621.592300 0.0304 MDMin: 145 12:30:01 -4621.592249 0.0311 MDMin: 146 12:30:02 -4621.592201 0.0318 MDMin: 147 12:30:03 -4621.592123 0.0328 MDMin: 148 12:30:03 -4621.592036 0.0339 MDMin: 149 12:30:04 -4621.591970 0.0348 MDMin: 150 12:30:04 -4621.591921 0.0356 MDMin: 151 12:30:05 -4621.591873 0.0362 MDMin: 152 12:30:06 -4621.591800 0.0372 MDMin: 153 12:30:06 -4621.591716 0.0383 MDMin: 154 12:30:07 -4621.591651 0.0392 MDMin: 155 12:30:07 -4621.591601 0.0399 MDMin: 156 12:30:08 -4621.591555 0.0406 MDMin: 157 12:30:08 -4621.591487 0.0415 MDMin: 158 12:30:08 -4621.591405 0.0426 MDMin: 159 12:30:08 -4621.591341 0.0434 MDMin: 160 12:30:08 -4621.591291 0.0441 MDMin: 161 12:30:09 -4621.591246 0.0446 MDMin: 162 12:30:09 -4621.591182 0.0454 MDMin: 163 12:30:09 -4621.591104 0.0464 MDMin: 164 12:30:09 -4621.591039 0.0471 MDMin: 165 12:30:10 -4621.590990 0.0477 MDMin: 166 12:30:10 -4621.590947 0.0482 MDMin: 167 12:30:10 -4621.590887 0.0489 MDMin: 168 12:30:10 -4621.590811 0.0496 MDMin: 169 12:30:10 -4621.590746 0.0503 MDMin: 170 12:30:11 -4621.590697 0.0507 MDMin: 171 12:30:11 -4621.590655 0.0511 MDMin: 172 12:30:11 -4621.590599 0.0516 MDMin: 173 12:30:11 -4621.590526 0.0522 MDMin: 174 12:30:12 -4621.590461 0.0527 MDMin: 175 12:30:12 -4621.590412 0.0530 MDMin: 176 12:30:12 -4621.590370 0.0533 MDMin: 177 12:30:12 -4621.590320 0.0536 MDMin: 178 12:30:12 -4621.590249 0.0540 MDMin: 179 12:30:13 -4621.590184 0.0543 MDMin: 180 12:30:13 -4621.590134 0.0545 MDMin: 181 12:30:13 -4621.590093 0.0546 MDMin: 182 12:30:13 -4621.590046 0.0547 MDMin: 183 12:30:14 -4621.589980 0.0549 MDMin: 184 12:30:14 -4621.589913 0.0550 MDMin: 185 12:30:14 -4621.589862 0.0550 MDMin: 186 12:30:14 -4621.589821 0.0551 MDMin: 187 12:30:14 -4621.589779 0.0550 MDMin: 188 12:30:15 -4621.589717 0.0550 MDMin: 189 12:30:15 -4621.589650 0.0549 MDMin: 190 12:30:15 -4621.589597 0.0548 MDMin: 191 12:30:15 -4621.589556 0.0547 MDMin: 192 12:30:15 -4621.589517 0.0545 MDMin: 193 12:30:16 -4621.589460 0.0543 MDMin: 194 12:30:17 -4621.589393 0.0540 MDMin: 195 12:30:17 -4621.589339 0.0538 MDMin: 196 12:30:18 -4621.589298 0.0535 MDMin: 197 12:30:19 -4621.589260 0.0533 MDMin: 198 12:30:20 -4621.589209 0.0530 MDMin: 199 12:30:21 -4621.589144 0.0525 MDMin: 200 12:30:21 -4621.589089 0.0521 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.639878 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9451834540632262 Migration Energy: 0.7849380914303765 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.7860992006158085, 2.955395574084605] [4, 0.78138938731081, 2.9475033556295784] [5, 0.7849380914303765, 2.9451834540632262] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.7860992006158085, 0.78138938731081] Fitting Results: (array([0.7779525 , 0.21996101]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.78138938731081, 0.7849380914303765] Fitting Results: (array([ 0.78866132, -0.46540382]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.7860992006158085, 0.78138938731081, 0.7849380914303765] Fitting Results: (array([0.78254358, 0.07905996]), array([9.20821151e-06]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.955395574084605, 2.9475033556295784] Fitting Results: (array([2.94174417, 0.36858793]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.9475033556295784, 2.9451834540632262] Fitting Results: (array([2.94274946, 0.30424939]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.955395574084605, 2.9475033556295784, 2.9451834540632262] Fitting Results: (array([2.94217516, 0.35536086]), array([8.11473137e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.7886613219820524, 0.006117741519942488] Vacancy Formation Energy: [2.9427494589772154, 0.0005743022982773738] 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" 0.7886613219820524 "source-unit" "eV" "source-std-uncert-value" 0.006117741519942488 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "host-b" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "host-c" { "source-value" 5.431000009179116 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.9427494589772154 "source-unit" "eV" "source-std-uncert-value" 0.0005743022982773738 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "host-b" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "host-c" { "source-value" 5.431000009179116 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.039999999488 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431000009179116 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431000009179116 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]