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: Rb EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 bcc [5.58500038087368] 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 11:36:53 -208.749006 0.0542 MDMin: 1 11:36:53 -208.749530 0.0537 MDMin: 2 11:36:54 -208.751072 0.0522 MDMin: 3 11:36:55 -208.753540 0.0497 MDMin: 4 11:36:55 -208.756792 0.0464 MDMin: 5 11:36:55 -208.760648 0.0423 MDMin: 6 11:36:55 -208.764916 0.0385 MDMin: 7 11:36:56 -208.769404 0.0355 MDMin: 8 11:36:56 -208.773946 0.0324 MDMin: 9 11:36:56 -208.778412 0.0299 MDMin: 10 11:36:57 -208.782712 0.0272 MDMin: 11 11:36:57 -208.786792 0.0245 MDMin: 12 11:36:58 -208.790626 0.0217 MDMin: 13 11:36:59 -208.794201 0.0190 MDMin: 14 11:37:00 -208.797509 0.0165 MDMin: 15 11:37:01 -208.800535 0.0141 MDMin: 16 11:37:02 -208.803258 0.0120 MDMin: 17 11:37:02 -208.805663 0.0100 MDMin: 18 11:37:03 -208.807743 0.0081 MDMin: 19 11:37:04 -208.809494 0.0065 MDMin: 20 11:37:05 -208.810906 0.0049 MDMin: 21 11:37:06 -208.812004 0.0037 MDMin: 22 11:37:06 -208.812766 0.0040 MDMin: 23 11:37:07 -208.813176 0.0085 MDMin: 24 11:37:08 -208.813219 0.0063 MDMin: 25 11:37:09 -208.813270 0.0038 MDMin: 26 11:37:10 -208.813324 0.0025 MDMin: 27 11:37:10 -208.813370 0.0020 MDMin: 28 11:37:11 -208.813401 0.0023 MDMin: 29 11:37:12 -208.813434 0.0020 MDMin: 30 11:37:13 -208.813462 0.0022 MDMin: 31 11:37:14 -208.813486 0.0021 MDMin: 32 11:37:14 -208.813510 0.0021 MDMin: 33 11:37:15 -208.813527 0.0020 MDMin: 34 11:37:16 -208.813547 0.0021 MDMin: 35 11:37:17 -208.813559 0.0021 MDMin: 36 11:37:18 -208.813575 0.0021 MDMin: 37 11:37:19 -208.813582 0.0022 MDMin: 38 11:37:19 -208.813595 0.0023 MDMin: 39 11:37:21 -208.813599 0.0023 MDMin: 40 11:37:22 -208.813609 0.0024 MDMin: 41 11:37:23 -208.813611 0.0025 MDMin: 42 11:37:24 -208.813619 0.0025 MDMin: 43 11:37:25 -208.813619 0.0026 MDMin: 44 11:37:26 -208.813626 0.0027 MDMin: 45 11:37:27 -208.813625 0.0027 MDMin: 46 11:37:28 -208.813631 0.0027 MDMin: 47 11:37:30 -208.813629 0.0028 MDMin: 48 11:37:30 -208.813635 0.0028 MDMin: 49 11:37:32 -208.813632 0.0028 MDMin: 50 11:37:33 -208.813637 0.0028 MDMin: 51 11:37:33 -208.813634 0.0028 MDMin: 52 11:37:33 -208.813639 0.0028 MDMin: 53 11:37:34 -208.813636 0.0028 MDMin: 54 11:37:35 -208.813640 0.0027 MDMin: 55 11:37:36 -208.813637 0.0027 MDMin: 56 11:37:36 -208.813641 0.0026 MDMin: 57 11:37:37 -208.813637 0.0026 MDMin: 58 11:37:38 -208.813642 0.0025 MDMin: 59 11:37:38 -208.813638 0.0025 MDMin: 60 11:37:39 -208.813642 0.0024 MDMin: 61 11:37:40 -208.813638 0.0023 MDMin: 62 11:37:40 -208.813642 0.0023 MDMin: 63 11:37:41 -208.813637 0.0022 MDMin: 64 11:37:42 -208.813641 0.0021 MDMin: 65 11:37:43 -208.813637 0.0021 MDMin: 66 11:37:43 -208.813640 0.0020 MDMin: 67 11:37:44 -208.813637 0.0020 MDMin: 68 11:37:45 -208.813639 0.0020 MDMin: 69 11:37:46 -208.813636 0.0019 MDMin: 70 11:37:46 -208.813638 0.0019 MDMin: 71 11:37:47 -208.813636 0.0019 MDMin: 72 11:37:48 -208.813637 0.0019 MDMin: 73 11:37:49 -208.813635 0.0018 MDMin: 74 11:37:49 -208.813636 0.0018 MDMin: 75 11:37:49 -208.813634 0.0018 MDMin: 76 11:37:50 -208.813635 0.0017 MDMin: 77 11:37:51 -208.813633 0.0017 MDMin: 78 11:37:52 -208.813634 0.0017 MDMin: 79 11:37:53 -208.813632 0.0016 MDMin: 80 11:37:54 -208.813632 0.0016 MDMin: 81 11:37:54 -208.813631 0.0016 MDMin: 82 11:37:55 -208.813631 0.0016 MDMin: 83 11:37:56 -208.813630 0.0015 MDMin: 84 11:37:57 -208.813630 0.0015 MDMin: 85 11:37:58 -208.813628 0.0015 MDMin: 86 11:37:59 -208.813629 0.0015 MDMin: 87 11:38:00 -208.813627 0.0015 MDMin: 88 11:38:00 -208.813628 0.0014 MDMin: 89 11:38:01 -208.813626 0.0014 MDMin: 90 11:38:02 -208.813627 0.0014 MDMin: 91 11:38:03 -208.813625 0.0014 MDMin: 92 11:38:03 -208.813626 0.0014 MDMin: 93 11:38:04 -208.813624 0.0014 MDMin: 94 11:38:05 -208.813625 0.0013 MDMin: 95 11:38:06 -208.813623 0.0013 MDMin: 96 11:38:06 -208.813624 0.0013 MDMin: 97 11:38:07 -208.813623 0.0013 MDMin: 98 11:38:08 -208.813623 0.0013 MDMin: 99 11:38:09 -208.813622 0.0013 MDMin: 100 11:38:10 -208.813622 0.0013 MDMin: 101 11:38:11 -208.813621 0.0013 MDMin: 102 11:38:11 -208.813621 0.0012 MDMin: 103 11:38:12 -208.813620 0.0012 MDMin: 104 11:38:13 -208.813620 0.0012 MDMin: 105 11:38:14 -208.813619 0.0012 MDMin: 106 11:38:15 -208.813619 0.0012 MDMin: 107 11:38:16 -208.813618 0.0012 MDMin: 108 11:38:17 -208.813618 0.0012 MDMin: 109 11:38:17 -208.813617 0.0012 MDMin: 110 11:38:18 -208.813617 0.0012 MDMin: 111 11:38:19 -208.813616 0.0011 MDMin: 112 11:38:20 -208.813617 0.0011 MDMin: 113 11:38:21 -208.813616 0.0011 MDMin: 114 11:38:22 -208.813616 0.0011 MDMin: 115 11:38:22 -208.813615 0.0011 MDMin: 116 11:38:23 -208.813615 0.0011 MDMin: 117 11:38:24 -208.813614 0.0011 MDMin: 118 11:38:25 -208.813614 0.0011 MDMin: 119 11:38:26 -208.813613 0.0011 MDMin: 120 11:38:27 -208.813613 0.0011 MDMin: 121 11:38:27 -208.813612 0.0011 MDMin: 122 11:38:28 -208.813612 0.0011 MDMin: 123 11:38:29 -208.813612 0.0011 MDMin: 124 11:38:29 -208.813612 0.0010 MDMin: 125 11:38:30 -208.813611 0.0010 MDMin: 126 11:38:30 -208.813611 0.0010 MDMin: 127 11:38:31 -208.813610 0.0010 MDMin: 128 11:38:32 -208.813610 0.0010 MDMin: 129 11:38:32 -208.813609 0.0010 MDMin: 130 11:38:33 -208.813609 0.0010 MDMin: 131 11:38:34 -208.813609 0.0010 MDMin: 132 11:38:35 -208.813609 0.0010 MDMin: 133 11:38:35 -208.813608 0.0010 MDMin: 134 11:38:36 -208.813608 0.0010 MDMin: 135 11:38:37 -208.813607 0.0010 MDMin: 136 11:38:38 -208.813607 0.0010 MDMin: 137 11:38:39 -208.813607 0.0010 MDMin: 138 11:38:39 -208.813606 0.0010 MDMin: 139 11:38:39 -208.813606 0.0010 MDMin: 140 11:38:40 -208.813606 0.0010 Optimization terminated successfully. Current function value: 208.812442 Iterations: 15 Function evaluations: 30 Formation Energy: 0.26020933901486387 Migration Energy: 0.08728057161764013 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:38:42 -361.629643 0.0544 MDMin: 1 11:38:43 -361.630170 0.0538 MDMin: 2 11:38:44 -361.631720 0.0523 MDMin: 3 11:38:45 -361.634201 0.0498 MDMin: 4 11:38:46 -361.637469 0.0465 MDMin: 5 11:38:47 -361.641346 0.0424 MDMin: 6 11:38:48 -361.645635 0.0386 MDMin: 7 11:38:49 -361.650147 0.0356 MDMin: 8 11:38:49 -361.654714 0.0324 MDMin: 9 11:38:51 -361.659204 0.0299 MDMin: 10 11:38:51 -361.663528 0.0272 MDMin: 11 11:38:51 -361.667631 0.0245 MDMin: 12 11:38:52 -361.671489 0.0217 MDMin: 13 11:38:53 -361.675086 0.0190 MDMin: 14 11:38:54 -361.678413 0.0165 MDMin: 15 11:38:55 -361.681455 0.0141 MDMin: 16 11:38:55 -361.684189 0.0120 MDMin: 17 11:38:55 -361.686607 0.0100 MDMin: 18 11:38:55 -361.688699 0.0081 MDMin: 19 11:38:56 -361.690470 0.0065 MDMin: 20 11:38:56 -361.691914 0.0049 MDMin: 21 11:38:57 -361.693066 0.0038 MDMin: 22 11:38:57 -361.693916 0.0039 MDMin: 23 11:38:57 -361.694478 0.0072 MDMin: 24 11:38:58 -361.694643 0.0047 MDMin: 25 11:38:59 -361.694645 0.0047 MDMin: 26 11:38:59 -361.694648 0.0045 MDMin: 27 11:39:00 -361.694655 0.0041 MDMin: 28 11:39:00 -361.694664 0.0037 MDMin: 29 11:39:01 -361.694677 0.0032 MDMin: 30 11:39:02 -361.694691 0.0026 MDMin: 31 11:39:03 -361.694708 0.0024 MDMin: 32 11:39:04 -361.694727 0.0022 MDMin: 33 11:39:05 -361.694748 0.0024 MDMin: 34 11:39:07 -361.694771 0.0023 MDMin: 35 11:39:08 -361.694795 0.0025 MDMin: 36 11:39:09 -361.694818 0.0024 MDMin: 37 11:39:09 -361.694844 0.0025 MDMin: 38 11:39:10 -361.694868 0.0024 MDMin: 39 11:39:11 -361.694896 0.0025 MDMin: 40 11:39:12 -361.694919 0.0024 MDMin: 41 11:39:13 -361.694947 0.0025 MDMin: 42 11:39:14 -361.694970 0.0024 MDMin: 43 11:39:15 -361.694998 0.0025 MDMin: 44 11:39:15 -361.695019 0.0024 MDMin: 45 11:39:16 -361.695047 0.0025 MDMin: 46 11:39:17 -361.695067 0.0024 MDMin: 47 11:39:17 -361.695093 0.0024 MDMin: 48 11:39:18 -361.695111 0.0024 MDMin: 49 11:39:18 -361.695136 0.0024 MDMin: 50 11:39:19 -361.695152 0.0024 MDMin: 51 11:39:20 -361.695175 0.0025 MDMin: 52 11:39:21 -361.695189 0.0026 MDMin: 53 11:39:21 -361.695210 0.0027 MDMin: 54 11:39:22 -361.695221 0.0027 MDMin: 55 11:39:23 -361.695241 0.0028 MDMin: 56 11:39:24 -361.695250 0.0029 MDMin: 57 11:39:25 -361.695267 0.0030 MDMin: 58 11:39:25 -361.695274 0.0031 MDMin: 59 11:39:26 -361.695290 0.0031 MDMin: 60 11:39:26 -361.695296 0.0032 MDMin: 61 11:39:27 -361.695310 0.0032 MDMin: 62 11:39:28 -361.695314 0.0032 MDMin: 63 11:39:29 -361.695327 0.0032 MDMin: 64 11:39:30 -361.695329 0.0032 MDMin: 65 11:39:30 -361.695341 0.0032 MDMin: 66 11:39:31 -361.695343 0.0031 MDMin: 67 11:39:32 -361.695353 0.0030 MDMin: 68 11:39:32 -361.695354 0.0029 MDMin: 69 11:39:33 -361.695364 0.0028 MDMin: 70 11:39:33 -361.695364 0.0027 MDMin: 71 11:39:34 -361.695374 0.0026 MDMin: 72 11:39:35 -361.695373 0.0024 MDMin: 73 11:39:35 -361.695382 0.0024 MDMin: 74 11:39:36 -361.695380 0.0023 MDMin: 75 11:39:37 -361.695388 0.0023 MDMin: 76 11:39:38 -361.695387 0.0022 MDMin: 77 11:39:38 -361.695394 0.0022 MDMin: 78 11:39:39 -361.695392 0.0021 MDMin: 79 11:39:39 -361.695399 0.0020 MDMin: 80 11:39:40 -361.695396 0.0020 MDMin: 81 11:39:40 -361.695402 0.0019 MDMin: 82 11:39:41 -361.695399 0.0018 MDMin: 83 11:39:41 -361.695405 0.0018 MDMin: 84 11:39:42 -361.695402 0.0017 MDMin: 85 11:39:43 -361.695407 0.0017 MDMin: 86 11:39:43 -361.695404 0.0016 MDMin: 87 11:39:43 -361.695409 0.0016 MDMin: 88 11:39:44 -361.695405 0.0015 MDMin: 89 11:39:46 -361.695409 0.0015 MDMin: 90 11:39:47 -361.695406 0.0015 MDMin: 91 11:39:48 -361.695409 0.0014 MDMin: 92 11:39:49 -361.695406 0.0015 MDMin: 93 11:39:50 -361.695410 0.0013 MDMin: 94 11:39:51 -361.695407 0.0014 MDMin: 95 11:39:52 -361.695410 0.0013 MDMin: 96 11:39:53 -361.695407 0.0014 MDMin: 97 11:39:53 -361.695409 0.0013 MDMin: 98 11:39:54 -361.695407 0.0014 MDMin: 99 11:39:55 -361.695409 0.0013 MDMin: 100 11:39:56 -361.695406 0.0014 MDMin: 101 11:39:57 -361.695409 0.0013 MDMin: 102 11:39:58 -361.695406 0.0013 MDMin: 103 11:39:58 -361.695408 0.0013 MDMin: 104 11:39:59 -361.695406 0.0013 MDMin: 105 11:39:59 -361.695408 0.0013 MDMin: 106 11:40:01 -361.695405 0.0013 MDMin: 107 11:40:02 -361.695407 0.0013 MDMin: 108 11:40:03 -361.695405 0.0013 MDMin: 109 11:40:03 -361.695407 0.0012 MDMin: 110 11:40:04 -361.695404 0.0013 MDMin: 111 11:40:04 -361.695406 0.0012 MDMin: 112 11:40:04 -361.695403 0.0013 MDMin: 113 11:40:05 -361.695405 0.0012 MDMin: 114 11:40:06 -361.695403 0.0013 MDMin: 115 11:40:06 -361.695404 0.0012 MDMin: 116 11:40:07 -361.695402 0.0013 MDMin: 117 11:40:08 -361.695403 0.0012 MDMin: 118 11:40:08 -361.695401 0.0013 MDMin: 119 11:40:09 -361.695403 0.0012 MDMin: 120 11:40:10 -361.695400 0.0012 MDMin: 121 11:40:10 -361.695402 0.0012 MDMin: 122 11:40:11 -361.695399 0.0012 MDMin: 123 11:40:12 -361.695401 0.0012 MDMin: 124 11:40:13 -361.695399 0.0012 MDMin: 125 11:40:13 -361.695400 0.0012 MDMin: 126 11:40:14 -361.695398 0.0012 MDMin: 127 11:40:15 -361.695399 0.0012 MDMin: 128 11:40:15 -361.695397 0.0012 MDMin: 129 11:40:16 -361.695398 0.0012 MDMin: 130 11:40:17 -361.695396 0.0012 MDMin: 131 11:40:18 -361.695397 0.0012 MDMin: 132 11:40:18 -361.695395 0.0012 MDMin: 133 11:40:19 -361.695397 0.0012 MDMin: 134 11:40:20 -361.695394 0.0012 MDMin: 135 11:40:21 -361.695396 0.0011 MDMin: 136 11:40:22 -361.695394 0.0012 MDMin: 137 11:40:23 -361.695395 0.0011 MDMin: 138 11:40:23 -361.695393 0.0012 MDMin: 139 11:40:24 -361.695394 0.0011 MDMin: 140 11:40:25 -361.695392 0.0012 MDMin: 141 11:40:26 -361.695393 0.0011 MDMin: 142 11:40:26 -361.695391 0.0011 MDMin: 143 11:40:26 -361.695392 0.0011 MDMin: 144 11:40:27 -361.695390 0.0011 MDMin: 145 11:40:27 -361.695391 0.0011 MDMin: 146 11:40:28 -361.695390 0.0011 MDMin: 147 11:40:29 -361.695390 0.0011 MDMin: 148 11:40:29 -361.695389 0.0011 MDMin: 149 11:40:30 -361.695390 0.0011 MDMin: 150 11:40:30 -361.695388 0.0011 MDMin: 151 11:40:30 -361.695389 0.0011 MDMin: 152 11:40:31 -361.695387 0.0011 MDMin: 153 11:40:32 -361.695388 0.0011 MDMin: 154 11:40:32 -361.695387 0.0011 MDMin: 155 11:40:33 -361.695387 0.0011 MDMin: 156 11:40:33 -361.695386 0.0011 MDMin: 157 11:40:34 -361.695386 0.0011 MDMin: 158 11:40:35 -361.695385 0.0011 MDMin: 159 11:40:36 -361.695386 0.0011 MDMin: 160 11:40:36 -361.695384 0.0011 MDMin: 161 11:40:37 -361.695385 0.0011 MDMin: 162 11:40:37 -361.695383 0.0011 MDMin: 163 11:40:37 -361.695384 0.0011 MDMin: 164 11:40:38 -361.695382 0.0011 MDMin: 165 11:40:38 -361.695383 0.0011 MDMin: 166 11:40:38 -361.695382 0.0011 MDMin: 167 11:40:38 -361.695383 0.0011 MDMin: 168 11:40:39 -361.695381 0.0011 MDMin: 169 11:40:40 -361.695382 0.0011 MDMin: 170 11:40:40 -361.695380 0.0011 MDMin: 171 11:40:40 -361.695381 0.0011 MDMin: 172 11:40:41 -361.695380 0.0011 MDMin: 173 11:40:42 -361.695380 0.0011 MDMin: 174 11:40:42 -361.695379 0.0011 MDMin: 175 11:40:42 -361.695380 0.0011 MDMin: 176 11:40:42 -361.695378 0.0011 MDMin: 177 11:40:42 -361.695379 0.0011 MDMin: 178 11:40:43 -361.695378 0.0011 MDMin: 179 11:40:43 -361.695378 0.0011 MDMin: 180 11:40:43 -361.695377 0.0011 MDMin: 181 11:40:43 -361.695378 0.0011 MDMin: 182 11:40:43 -361.695376 0.0011 MDMin: 183 11:40:43 -361.695377 0.0011 MDMin: 184 11:40:43 -361.695375 0.0011 MDMin: 185 11:40:44 -361.695376 0.0011 MDMin: 186 11:40:44 -361.695375 0.0011 MDMin: 187 11:40:44 -361.695375 0.0011 MDMin: 188 11:40:44 -361.695374 0.0011 MDMin: 189 11:40:44 -361.695375 0.0011 MDMin: 190 11:40:45 -361.695373 0.0011 MDMin: 191 11:40:45 -361.695374 0.0011 MDMin: 192 11:40:45 -361.695373 0.0011 MDMin: 193 11:40:45 -361.695373 0.0011 MDMin: 194 11:40:45 -361.695372 0.0011 MDMin: 195 11:40:46 -361.695372 0.0011 MDMin: 196 11:40:46 -361.695371 0.0011 MDMin: 197 11:40:46 -361.695372 0.0011 MDMin: 198 11:40:46 -361.695370 0.0011 MDMin: 199 11:40:47 -361.695371 0.0011 MDMin: 200 11:40:47 -361.695370 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 361.694203 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2597908097423556 Migration Energy: 0.08588835412189155 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:40:48 -574.990183 0.0546 MDMin: 1 11:40:48 -574.990715 0.0541 MDMin: 2 11:40:48 -574.992279 0.0525 MDMin: 3 11:40:48 -574.994782 0.0500 MDMin: 4 11:40:49 -574.998080 0.0467 MDMin: 5 11:40:49 -575.001992 0.0426 MDMin: 6 11:40:49 -575.006319 0.0387 MDMin: 7 11:40:50 -575.010870 0.0357 MDMin: 8 11:40:50 -575.015476 0.0324 MDMin: 9 11:40:51 -575.020005 0.0299 MDMin: 10 11:40:52 -575.024365 0.0272 MDMin: 11 11:40:52 -575.028503 0.0244 MDMin: 12 11:40:53 -575.032391 0.0217 MDMin: 13 11:40:53 -575.036014 0.0189 MDMin: 14 11:40:54 -575.039357 0.0164 MDMin: 15 11:40:54 -575.042403 0.0140 MDMin: 16 11:40:55 -575.045132 0.0118 MDMin: 17 11:40:55 -575.047529 0.0098 MDMin: 18 11:40:56 -575.049588 0.0080 MDMin: 19 11:40:57 -575.051309 0.0062 MDMin: 20 11:40:57 -575.052702 0.0047 MDMin: 21 11:40:58 -575.053787 0.0037 MDMin: 22 11:40:58 -575.054584 0.0044 MDMin: 23 11:40:58 -575.055062 0.0079 MDMin: 24 11:40:59 -575.055129 0.0053 MDMin: 25 11:40:59 -575.055212 0.0030 MDMin: 26 11:41:00 -575.055289 0.0026 MDMin: 27 11:41:00 -575.055353 0.0025 MDMin: 28 11:41:01 -575.055416 0.0026 MDMin: 29 11:41:01 -575.055471 0.0026 MDMin: 30 11:41:02 -575.055530 0.0026 MDMin: 31 11:41:03 -575.055578 0.0026 MDMin: 32 11:41:03 -575.055631 0.0026 MDMin: 33 11:41:03 -575.055672 0.0026 MDMin: 34 11:41:04 -575.055720 0.0026 MDMin: 35 11:41:04 -575.055755 0.0027 MDMin: 36 11:41:04 -575.055796 0.0028 MDMin: 37 11:41:05 -575.055826 0.0029 MDMin: 38 11:41:06 -575.055861 0.0031 MDMin: 39 11:41:06 -575.055886 0.0032 MDMin: 40 11:41:06 -575.055915 0.0033 MDMin: 41 11:41:07 -575.055935 0.0034 MDMin: 42 11:41:07 -575.055960 0.0034 MDMin: 43 11:41:08 -575.055976 0.0034 MDMin: 44 11:41:08 -575.055998 0.0033 MDMin: 45 11:41:08 -575.056010 0.0032 MDMin: 46 11:41:09 -575.056029 0.0031 MDMin: 47 11:41:09 -575.056039 0.0029 MDMin: 48 11:41:09 -575.056054 0.0027 MDMin: 49 11:41:09 -575.056063 0.0025 MDMin: 50 11:41:10 -575.056076 0.0025 MDMin: 51 11:41:10 -575.056083 0.0024 MDMin: 52 11:41:10 -575.056094 0.0023 MDMin: 53 11:41:11 -575.056099 0.0022 MDMin: 54 11:41:11 -575.056109 0.0021 MDMin: 55 11:41:12 -575.056113 0.0020 MDMin: 56 11:41:12 -575.056121 0.0019 MDMin: 57 11:41:13 -575.056123 0.0018 MDMin: 58 11:41:13 -575.056130 0.0017 MDMin: 59 11:41:13 -575.056131 0.0016 MDMin: 60 11:41:14 -575.056138 0.0016 MDMin: 61 11:41:14 -575.056138 0.0016 MDMin: 62 11:41:15 -575.056143 0.0016 MDMin: 63 11:41:15 -575.056142 0.0016 MDMin: 64 11:41:15 -575.056147 0.0016 MDMin: 65 11:41:16 -575.056146 0.0016 MDMin: 66 11:41:16 -575.056150 0.0016 MDMin: 67 11:41:17 -575.056148 0.0016 MDMin: 68 11:41:17 -575.056152 0.0016 MDMin: 69 11:41:18 -575.056150 0.0016 MDMin: 70 11:41:18 -575.056154 0.0016 MDMin: 71 11:41:19 -575.056152 0.0016 MDMin: 72 11:41:19 -575.056155 0.0016 MDMin: 73 11:41:19 -575.056153 0.0016 MDMin: 74 11:41:19 -575.056156 0.0016 MDMin: 75 11:41:20 -575.056153 0.0016 MDMin: 76 11:41:20 -575.056156 0.0016 MDMin: 77 11:41:20 -575.056154 0.0016 MDMin: 78 11:41:21 -575.056157 0.0016 MDMin: 79 11:41:21 -575.056154 0.0016 MDMin: 80 11:41:21 -575.056157 0.0016 MDMin: 81 11:41:22 -575.056155 0.0016 MDMin: 82 11:41:22 -575.056157 0.0016 MDMin: 83 11:41:23 -575.056155 0.0016 MDMin: 84 11:41:23 -575.056157 0.0016 MDMin: 85 11:41:23 -575.056155 0.0016 MDMin: 86 11:41:24 -575.056157 0.0016 MDMin: 87 11:41:24 -575.056156 0.0016 MDMin: 88 11:41:25 -575.056157 0.0016 MDMin: 89 11:41:25 -575.056155 0.0016 MDMin: 90 11:41:25 -575.056157 0.0016 MDMin: 91 11:41:25 -575.056155 0.0016 MDMin: 92 11:41:26 -575.056157 0.0016 MDMin: 93 11:41:26 -575.056155 0.0016 MDMin: 94 11:41:27 -575.056157 0.0016 MDMin: 95 11:41:27 -575.056155 0.0016 MDMin: 96 11:41:27 -575.056157 0.0016 MDMin: 97 11:41:27 -575.056155 0.0016 MDMin: 98 11:41:27 -575.056157 0.0016 MDMin: 99 11:41:27 -575.056155 0.0016 MDMin: 100 11:41:28 -575.056157 0.0016 MDMin: 101 11:41:28 -575.056155 0.0016 MDMin: 102 11:41:28 -575.056157 0.0016 MDMin: 103 11:41:29 -575.056154 0.0016 MDMin: 104 11:41:29 -575.056157 0.0016 MDMin: 105 11:41:29 -575.056154 0.0016 MDMin: 106 11:41:29 -575.056156 0.0016 MDMin: 107 11:41:30 -575.056154 0.0016 MDMin: 108 11:41:30 -575.056156 0.0016 MDMin: 109 11:41:30 -575.056154 0.0016 MDMin: 110 11:41:31 -575.056156 0.0016 MDMin: 111 11:41:31 -575.056153 0.0016 MDMin: 112 11:41:32 -575.056156 0.0016 MDMin: 113 11:41:32 -575.056153 0.0016 MDMin: 114 11:41:32 -575.056155 0.0016 MDMin: 115 11:41:33 -575.056153 0.0016 MDMin: 116 11:41:33 -575.056155 0.0016 MDMin: 117 11:41:34 -575.056153 0.0016 MDMin: 118 11:41:34 -575.056155 0.0016 MDMin: 119 11:41:35 -575.056153 0.0016 MDMin: 120 11:41:35 -575.056154 0.0016 MDMin: 121 11:41:36 -575.056152 0.0016 MDMin: 122 11:41:36 -575.056154 0.0016 MDMin: 123 11:41:36 -575.056152 0.0016 MDMin: 124 11:41:37 -575.056154 0.0016 MDMin: 125 11:41:37 -575.056151 0.0016 MDMin: 126 11:41:38 -575.056153 0.0016 MDMin: 127 11:41:38 -575.056151 0.0016 MDMin: 128 11:41:38 -575.056153 0.0016 MDMin: 129 11:41:39 -575.056151 0.0016 MDMin: 130 11:41:39 -575.056152 0.0016 MDMin: 131 11:41:40 -575.056150 0.0016 MDMin: 132 11:41:40 -575.056152 0.0016 MDMin: 133 11:41:41 -575.056150 0.0016 MDMin: 134 11:41:41 -575.056152 0.0016 MDMin: 135 11:41:42 -575.056150 0.0016 MDMin: 136 11:41:42 -575.056151 0.0016 MDMin: 137 11:41:43 -575.056149 0.0016 MDMin: 138 11:41:43 -575.056151 0.0016 MDMin: 139 11:41:44 -575.056149 0.0016 MDMin: 140 11:41:44 -575.056150 0.0016 MDMin: 141 11:41:44 -575.056148 0.0016 MDMin: 142 11:41:45 -575.056150 0.0016 MDMin: 143 11:41:45 -575.056148 0.0016 MDMin: 144 11:41:46 -575.056150 0.0016 MDMin: 145 11:41:46 -575.056148 0.0016 MDMin: 146 11:41:46 -575.056149 0.0016 MDMin: 147 11:41:47 -575.056147 0.0016 MDMin: 148 11:41:47 -575.056149 0.0016 MDMin: 149 11:41:48 -575.056147 0.0016 MDMin: 150 11:41:48 -575.056149 0.0016 MDMin: 151 11:41:48 -575.056146 0.0016 MDMin: 152 11:41:49 -575.056148 0.0016 MDMin: 153 11:41:49 -575.056146 0.0016 MDMin: 154 11:41:49 -575.056148 0.0016 MDMin: 155 11:41:49 -575.056146 0.0016 MDMin: 156 11:41:50 -575.056147 0.0016 MDMin: 157 11:41:50 -575.056145 0.0016 MDMin: 158 11:41:51 -575.056147 0.0016 MDMin: 159 11:41:51 -575.056145 0.0016 MDMin: 160 11:41:51 -575.056146 0.0016 MDMin: 161 11:41:51 -575.056145 0.0016 MDMin: 162 11:41:51 -575.056146 0.0016 MDMin: 163 11:41:51 -575.056144 0.0016 MDMin: 164 11:41:52 -575.056146 0.0016 MDMin: 165 11:41:52 -575.056144 0.0016 MDMin: 166 11:41:52 -575.056145 0.0016 MDMin: 167 11:41:52 -575.056143 0.0016 MDMin: 168 11:41:52 -575.056145 0.0016 MDMin: 169 11:41:52 -575.056143 0.0016 MDMin: 170 11:41:52 -575.056145 0.0016 MDMin: 171 11:41:52 -575.056143 0.0016 MDMin: 172 11:41:52 -575.056144 0.0016 MDMin: 173 11:41:53 -575.056143 0.0016 MDMin: 174 11:41:53 -575.056144 0.0016 MDMin: 175 11:41:53 -575.056142 0.0016 MDMin: 176 11:41:54 -575.056144 0.0016 MDMin: 177 11:41:54 -575.056142 0.0016 MDMin: 178 11:41:55 -575.056143 0.0016 MDMin: 179 11:41:56 -575.056142 0.0016 MDMin: 180 11:41:56 -575.056143 0.0016 MDMin: 181 11:41:56 -575.056141 0.0016 MDMin: 182 11:41:57 -575.056143 0.0016 MDMin: 183 11:41:57 -575.056141 0.0016 MDMin: 184 11:41:58 -575.056142 0.0016 MDMin: 185 11:41:58 -575.056141 0.0016 MDMin: 186 11:41:58 -575.056142 0.0016 MDMin: 187 11:41:59 -575.056140 0.0016 MDMin: 188 11:41:59 -575.056141 0.0016 MDMin: 189 11:41:59 -575.056140 0.0016 MDMin: 190 11:42:00 -575.056141 0.0016 MDMin: 191 11:42:00 -575.056140 0.0016 MDMin: 192 11:42:00 -575.056141 0.0016 MDMin: 193 11:42:01 -575.056139 0.0016 MDMin: 194 11:42:01 -575.056140 0.0016 MDMin: 195 11:42:02 -575.056139 0.0016 MDMin: 196 11:42:02 -575.056140 0.0016 MDMin: 197 11:42:02 -575.056138 0.0016 MDMin: 198 11:42:03 -575.056140 0.0016 MDMin: 199 11:42:03 -575.056138 0.0016 MDMin: 200 11:42:04 -575.056139 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 575.054994 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2597192939336992 Migration Energy: 0.08509936529492279 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.08728057161764013, 0.26020933901486387] [6, 0.08588835412189155, 0.2597908097423556] [7, 0.08509936529492279, 0.2597192939336992] [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: [0.08728057161764013, 0.08588835412189155] Fitting Results: (array([0.08397597, 0.41307552]), 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: [0.08588835412189155, 0.08509936529492279] Fitting Results: (array([0.08375746, 0.46027247]), 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: [0.08728057161764013, 0.08588835412189155, 0.08509936529492279] Fitting Results: (array([0.08387801, 0.4267751 ]), array([1.85184517e-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: [0.26020933901486387, 0.2597908097423556] Fitting Results: (array([0.25921591, 0.12417901]), 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: [0.2597908097423556, 0.2597192939336992] Fitting Results: (array([0.25959766, 0.04172018]), 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: [0.26020933901486387, 0.2597908097423556, 0.2597192939336992] Fitting Results: (array([0.25938705, 0.10024419]), array([5.65263704e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.08375746303803104, 0.00012054941570953381] Vacancy Formation Energy: [0.25959766074732293, 0.00021061452702619832] 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" 0.08375746303803104 "source-unit" "eV" "source-std-uncert-value" 0.00012054941570953381 } "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" 5.58500038087368 "source-unit" "angstrom" } "host-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "host-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.25959766074732293 "source-unit" "eV" "source-std-uncert-value" 0.00021061452702619832 } "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" 5.58500038087368 "source-unit" "angstrom" } "host-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "host-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.6799994516391912 "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" 5.58500038087368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.58500038087368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.58500038087368 "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" [ "Rb" ] } } ]