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: Zr Tersoff_LAMMPS_DawLawsonBauschlicher_2011pot2_ZrB__MO_728716510644_000 hcp [3.215349139254321, 5.250643158248693] 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 10:51:06 -1533.421521 1.7477 MDMin: 1 10:51:06 -1533.640178 1.3572 MDMin: 2 10:51:07 -1533.947695 0.4310 MDMin: 3 10:51:08 -1534.048375 0.2945 MDMin: 4 10:51:08 -1534.064252 0.1523 MDMin: 5 10:51:09 -1534.074555 0.1460 MDMin: 6 10:51:09 -1534.081039 0.2192 MDMin: 7 10:51:09 -1534.083833 0.1093 MDMin: 8 10:51:10 -1534.086492 0.1017 MDMin: 9 10:51:10 -1534.089333 0.0977 MDMin: 10 10:51:10 -1534.091773 0.1544 MDMin: 11 10:51:11 -1534.093198 0.1460 MDMin: 12 10:51:11 -1534.094271 0.0650 MDMin: 13 10:51:11 -1534.095498 0.0806 MDMin: 14 10:51:12 -1534.096727 0.1201 MDMin: 15 10:51:13 -1534.097594 0.1249 MDMin: 16 10:51:13 -1534.098092 0.0591 MDMin: 17 10:51:14 -1534.098684 0.0407 MDMin: 18 10:51:14 -1534.099404 0.0594 MDMin: 19 10:51:15 -1534.100089 0.0985 MDMin: 20 10:51:15 -1534.100491 0.0739 MDMin: 21 10:51:16 -1534.100764 0.0242 MDMin: 22 10:51:16 -1534.101155 0.0222 MDMin: 23 10:51:17 -1534.101649 0.0379 MDMin: 24 10:51:18 -1534.102136 0.0734 MDMin: 25 10:51:19 -1534.102392 0.0606 MDMin: 26 10:51:19 -1534.102538 0.0153 MDMin: 27 10:51:20 -1534.102789 0.0142 MDMin: 28 10:51:21 -1534.103134 0.0127 MDMin: 29 10:51:22 -1534.103547 0.0283 MDMin: 30 10:51:22 -1534.103919 0.0800 MDMin: 31 10:51:23 -1534.104024 0.0162 MDMin: 32 10:51:23 -1534.104149 0.0094 MDMin: 33 10:51:24 -1534.104334 0.0100 MDMin: 34 10:51:24 -1534.104568 0.0223 MDMin: 35 10:51:26 -1534.104799 0.0471 MDMin: 36 10:51:27 -1534.104906 0.0336 MDMin: 37 10:51:28 -1534.104972 0.0071 MDMin: 38 10:51:29 -1534.105089 0.0071 MDMin: 39 10:51:30 -1534.105253 0.0071 MDMin: 40 10:51:31 -1534.105455 0.0139 MDMin: 41 10:51:32 -1534.105668 0.0411 MDMin: 42 10:51:33 -1534.105766 0.0549 MDMin: 43 10:51:34 -1534.105785 0.0310 MDMin: 44 10:51:34 -1534.105846 0.0138 MDMin: 45 10:51:35 -1534.105916 0.0128 MDMin: 46 10:51:36 -1534.105978 0.0252 MDMin: 47 10:51:36 -1534.106018 0.0253 MDMin: 48 10:51:37 -1534.106049 0.0262 MDMin: 49 10:51:37 -1534.106068 0.0201 MDMin: 50 10:51:38 -1534.106092 0.0193 MDMin: 51 10:51:39 -1534.106121 0.0182 MDMin: 52 10:51:40 -1534.106151 0.0216 MDMin: 53 10:51:41 -1534.106174 0.0259 MDMin: 54 10:51:42 -1534.106187 0.0161 MDMin: 55 10:51:43 -1534.106205 0.0155 MDMin: 56 10:51:44 -1534.106228 0.0148 MDMin: 57 10:51:45 -1534.106253 0.0224 MDMin: 58 10:51:45 -1534.106270 0.0233 MDMin: 59 10:51:46 -1534.106279 0.0132 MDMin: 60 10:51:47 -1534.106293 0.0128 MDMin: 61 10:51:48 -1534.106311 0.0121 MDMin: 62 10:51:50 -1534.106333 0.0155 MDMin: 63 10:51:51 -1534.106350 0.0310 MDMin: 64 10:51:53 -1534.106355 0.0107 MDMin: 65 10:51:53 -1534.106365 0.0103 MDMin: 66 10:51:54 -1534.106379 0.0098 MDMin: 67 10:51:55 -1534.106396 0.0092 MDMin: 68 10:51:56 -1534.106414 0.0210 MDMin: 69 10:51:56 -1534.106422 0.0232 MDMin: 70 10:51:57 -1534.106424 0.0129 MDMin: 71 10:51:58 -1534.106429 0.0080 MDMin: 72 10:51:59 -1534.106434 0.0078 MDMin: 73 10:51:59 -1534.106441 0.0077 MDMin: 74 10:52:00 -1534.106449 0.0111 MDMin: 75 10:52:00 -1534.106454 0.0122 MDMin: 76 10:52:01 -1534.106457 0.0068 MDMin: 77 10:52:02 -1534.106462 0.0066 MDMin: 78 10:52:03 -1534.106468 0.0064 MDMin: 79 10:52:04 -1534.106473 0.0111 MDMin: 80 10:52:05 -1534.106477 0.0105 MDMin: 81 10:52:06 -1534.106480 0.0058 MDMin: 82 10:52:06 -1534.106483 0.0057 MDMin: 83 10:52:07 -1534.106487 0.0055 MDMin: 84 10:52:08 -1534.106492 0.0080 MDMin: 85 10:52:09 -1534.106496 0.0136 MDMin: 86 10:52:10 -1534.106497 0.0050 MDMin: 87 10:52:11 -1534.106500 0.0050 MDMin: 88 10:52:11 -1534.106503 0.0050 MDMin: 89 10:52:12 -1534.106507 0.0049 MDMin: 90 10:52:13 -1534.106511 0.0096 MDMin: 91 10:52:14 -1534.106513 0.0122 MDMin: 92 10:52:15 -1534.106514 0.0067 MDMin: 93 10:52:16 -1534.106515 0.0048 MDMin: 94 10:52:17 -1534.106516 0.0048 MDMin: 95 10:52:18 -1534.106518 0.0047 MDMin: 96 10:52:18 -1534.106520 0.0052 MDMin: 97 10:52:19 -1534.106521 0.0062 MDMin: 98 10:52:20 -1534.106522 0.0046 MDMin: 99 10:52:21 -1534.106523 0.0046 MDMin: 100 10:52:22 -1534.106524 0.0046 MDMin: 101 10:52:22 -1534.106526 0.0050 MDMin: 102 10:52:23 -1534.106527 0.0056 MDMin: 103 10:52:24 -1534.106527 0.0045 MDMin: 104 10:52:25 -1534.106528 0.0045 MDMin: 105 10:52:26 -1534.106529 0.0044 MDMin: 106 10:52:27 -1534.106531 0.0044 MDMin: 107 10:52:27 -1534.106531 0.0055 MDMin: 108 10:52:28 -1534.106532 0.0044 MDMin: 109 10:52:29 -1534.106533 0.0043 MDMin: 110 10:52:30 -1534.106534 0.0043 MDMin: 111 10:52:31 -1534.106535 0.0043 MDMin: 112 10:52:32 -1534.106536 0.0060 MDMin: 113 10:52:33 -1534.106536 0.0042 MDMin: 114 10:52:34 -1534.106537 0.0042 MDMin: 115 10:52:35 -1534.106537 0.0042 MDMin: 116 10:52:36 -1534.106538 0.0041 MDMin: 117 10:52:37 -1534.106539 0.0057 MDMin: 118 10:52:38 -1534.106540 0.0041 MDMin: 119 10:52:39 -1534.106540 0.0041 MDMin: 120 10:52:40 -1534.106541 0.0040 MDMin: 121 10:52:41 -1534.106542 0.0040 MDMin: 122 10:52:42 -1534.106542 0.0048 MDMin: 123 10:52:42 -1534.106543 0.0039 MDMin: 124 10:52:43 -1534.106543 0.0039 MDMin: 125 10:52:44 -1534.106544 0.0039 MDMin: 126 10:52:44 -1534.106545 0.0039 MDMin: 127 10:52:45 -1534.106546 0.0039 MDMin: 128 10:52:46 -1534.106546 0.0038 MDMin: 129 10:52:47 -1534.106546 0.0038 MDMin: 130 10:52:48 -1534.106547 0.0038 MDMin: 131 10:52:48 -1534.106548 0.0038 MDMin: 132 10:52:49 -1534.106549 0.0037 MDMin: 133 10:52:50 -1534.106549 0.0037 MDMin: 134 10:52:51 -1534.106550 0.0037 MDMin: 135 10:52:52 -1534.106550 0.0037 MDMin: 136 10:52:53 -1534.106551 0.0037 MDMin: 137 10:52:53 -1534.106552 0.0036 MDMin: 138 10:52:54 -1534.106553 0.0043 MDMin: 139 10:52:55 -1534.106554 0.0036 MDMin: 140 10:52:55 -1534.106554 0.0036 MDMin: 141 10:52:56 -1534.106555 0.0036 MDMin: 142 10:52:57 -1534.106556 0.0035 MDMin: 143 10:52:58 -1534.106557 0.0035 MDMin: 144 10:52:59 -1534.106558 0.0038 MDMin: 145 10:52:59 -1534.106558 0.0035 MDMin: 146 10:53:00 -1534.106559 0.0035 MDMin: 147 10:53:00 -1534.106560 0.0035 MDMin: 148 10:53:01 -1534.106561 0.0034 MDMin: 149 10:53:02 -1534.106563 0.0034 MDMin: 150 10:53:02 -1534.106526 0.0170 MDMin: 151 10:53:03 -1534.106571 0.0072 MDMin: 152 10:53:04 -1534.106571 0.0053 MDMin: 153 10:53:05 -1534.106557 0.0147 MDMin: 154 10:53:06 -1534.106575 0.0054 MDMin: 155 10:53:06 -1534.106575 0.0134 MDMin: 156 10:53:07 -1534.106579 0.0062 MDMin: 157 10:53:08 -1534.106580 0.0040 MDMin: 158 10:53:09 -1534.106561 0.0140 MDMin: 159 10:53:10 -1534.106584 0.0053 MDMin: 160 10:53:10 -1534.106577 0.0127 MDMin: 161 10:53:11 -1534.106587 0.0063 MDMin: 162 10:53:12 -1534.106588 0.0043 MDMin: 163 10:53:12 -1534.106565 0.0132 MDMin: 164 10:53:12 -1534.106586 0.0118 MDMin: 165 10:53:13 -1534.106598 0.0088 MDMin: 166 10:53:13 -1534.106598 0.0067 MDMin: 167 10:53:14 -1534.106599 0.0044 MDMin: 168 10:53:14 -1534.106567 0.0132 MDMin: 169 10:53:15 -1534.106585 0.0117 MDMin: 170 10:53:16 -1534.106608 0.0083 MDMin: 171 10:53:17 -1534.106609 0.0063 MDMin: 172 10:53:17 -1534.106598 0.0116 MDMin: 173 10:53:18 -1534.106611 0.0115 MDMin: 174 10:53:19 -1534.106617 0.0088 MDMin: 175 10:53:20 -1534.106617 0.0073 MDMin: 176 10:53:21 -1534.106618 0.0052 MDMin: 177 10:53:21 -1534.106592 0.0124 MDMin: 178 10:53:22 -1534.106605 0.0115 MDMin: 179 10:53:23 -1534.106627 0.0079 MDMin: 180 10:53:24 -1534.106627 0.0066 MDMin: 181 10:53:24 -1534.106614 0.0114 MDMin: 182 10:53:25 -1534.106626 0.0114 MDMin: 183 10:53:26 -1534.106635 0.0084 MDMin: 184 10:53:26 -1534.106635 0.0075 MDMin: 185 10:53:27 -1534.106634 0.0113 MDMin: 186 10:53:28 -1534.106638 0.0064 MDMin: 187 10:53:29 -1534.106638 0.0113 MDMin: 188 10:53:29 -1534.106641 0.0070 MDMin: 189 10:53:30 -1534.106641 0.0063 MDMin: 190 10:53:31 -1534.106632 0.0113 MDMin: 191 10:53:32 -1534.106643 0.0113 MDMin: 192 10:53:33 -1534.106646 0.0083 MDMin: 193 10:53:34 -1534.106647 0.0075 MDMin: 194 10:53:34 -1534.106649 0.0055 MDMin: 195 10:53:35 -1534.106628 0.0119 MDMin: 196 10:53:36 -1534.106638 0.0113 MDMin: 197 10:53:36 -1534.106645 0.0074 MDMin: 198 10:53:37 -1534.106646 0.0067 MDMin: 199 10:53:38 -1534.106646 0.0112 MDMin: 200 10:53:38 -1534.106649 0.0058 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1534.105176 Iterations: 15 Function evaluations: 30 Formation Energy: 2.198716222771509 Migration Energy: 0.9674997946387975 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:53:42 -2657.046388 1.7537 MDMin: 1 10:53:42 -2657.266581 1.3607 MDMin: 2 10:53:43 -2657.575649 0.4323 MDMin: 3 10:53:44 -2657.675874 0.2931 MDMin: 4 10:53:45 -2657.690928 0.1484 MDMin: 5 10:53:46 -2657.701249 0.1396 MDMin: 6 10:53:47 -2657.707659 0.2258 MDMin: 7 10:53:48 -2657.710164 0.1057 MDMin: 8 10:53:49 -2657.712757 0.0962 MDMin: 9 10:53:50 -2657.715554 0.0984 MDMin: 10 10:53:52 -2657.717897 0.1570 MDMin: 11 10:53:53 -2657.719188 0.1342 MDMin: 12 10:53:54 -2657.720241 0.0619 MDMin: 13 10:53:55 -2657.721492 0.0809 MDMin: 14 10:53:55 -2657.722733 0.1243 MDMin: 15 10:53:56 -2657.723568 0.1214 MDMin: 16 10:53:57 -2657.724056 0.0551 MDMin: 17 10:53:58 -2657.724660 0.0403 MDMin: 18 10:54:00 -2657.725392 0.0607 MDMin: 19 10:54:01 -2657.726070 0.0989 MDMin: 20 10:54:02 -2657.726446 0.0667 MDMin: 21 10:54:03 -2657.726717 0.0252 MDMin: 22 10:54:03 -2657.727100 0.0226 MDMin: 23 10:54:04 -2657.727579 0.0411 MDMin: 24 10:54:05 -2657.728034 0.0760 MDMin: 25 10:54:06 -2657.728259 0.0524 MDMin: 26 10:54:07 -2657.728410 0.0159 MDMin: 27 10:54:08 -2657.728651 0.0147 MDMin: 28 10:54:09 -2657.728973 0.0173 MDMin: 29 10:54:10 -2657.729329 0.0474 MDMin: 30 10:54:11 -2657.729558 0.0726 MDMin: 31 10:54:12 -2657.729621 0.0172 MDMin: 32 10:54:13 -2657.729776 0.0173 MDMin: 33 10:54:14 -2657.729965 0.0248 MDMin: 34 10:54:15 -2657.730147 0.0411 MDMin: 35 10:54:15 -2657.730260 0.0297 MDMin: 36 10:54:17 -2657.730347 0.0125 MDMin: 37 10:54:18 -2657.730466 0.0120 MDMin: 38 10:54:19 -2657.730614 0.0197 MDMin: 39 10:54:20 -2657.730761 0.0349 MDMin: 40 10:54:21 -2657.730850 0.0274 MDMin: 41 10:54:22 -2657.730912 0.0092 MDMin: 42 10:54:23 -2657.731002 0.0080 MDMin: 43 10:54:24 -2657.731121 0.0144 MDMin: 44 10:54:25 -2657.731250 0.0285 MDMin: 45 10:54:26 -2657.731333 0.0338 MDMin: 46 10:54:27 -2657.731372 0.0068 MDMin: 47 10:54:28 -2657.731441 0.0068 MDMin: 48 10:54:29 -2657.731540 0.0067 MDMin: 49 10:54:30 -2657.731663 0.0100 MDMin: 50 10:54:31 -2657.731797 0.0299 MDMin: 51 10:54:32 -2657.731869 0.0485 MDMin: 52 10:54:33 -2657.731882 0.0261 MDMin: 53 10:54:34 -2657.731923 0.0131 MDMin: 54 10:54:35 -2657.731967 0.0104 MDMin: 55 10:54:36 -2657.732024 0.0112 MDMin: 56 10:54:36 -2657.732086 0.0194 MDMin: 57 10:54:37 -2657.732139 0.0228 MDMin: 58 10:54:38 -2657.732172 0.0127 MDMin: 59 10:54:39 -2657.732210 0.0083 MDMin: 60 10:54:40 -2657.732257 0.0117 MDMin: 61 10:54:41 -2657.732310 0.0171 MDMin: 62 10:54:42 -2657.732354 0.0231 MDMin: 63 10:54:43 -2657.732381 0.0100 MDMin: 64 10:54:44 -2657.732412 0.0084 MDMin: 65 10:54:44 -2657.732453 0.0098 MDMin: 66 10:54:46 -2657.732498 0.0179 MDMin: 67 10:54:47 -2657.732534 0.0208 MDMin: 68 10:54:47 -2657.732556 0.0095 MDMin: 69 10:54:48 -2657.732583 0.0066 MDMin: 70 10:54:49 -2657.732618 0.0099 MDMin: 71 10:54:50 -2657.732657 0.0158 MDMin: 72 10:54:51 -2657.732687 0.0216 MDMin: 73 10:54:52 -2657.732704 0.0072 MDMin: 74 10:54:53 -2657.732726 0.0063 MDMin: 75 10:54:53 -2657.732756 0.0080 MDMin: 76 10:54:54 -2657.732790 0.0161 MDMin: 77 10:54:55 -2657.732816 0.0204 MDMin: 78 10:54:56 -2657.732829 0.0064 MDMin: 79 10:54:57 -2657.732847 0.0052 MDMin: 80 10:54:58 -2657.732873 0.0074 MDMin: 81 10:54:59 -2657.732902 0.0136 MDMin: 82 10:55:00 -2657.732925 0.0222 MDMin: 83 10:55:00 -2657.732928 0.0201 MDMin: 84 10:55:01 -2657.732938 0.0183 MDMin: 85 10:55:02 -2657.732950 0.0166 MDMin: 86 10:55:03 -2657.732962 0.0151 MDMin: 87 10:55:04 -2657.732972 0.0222 MDMin: 88 10:55:06 -2657.732976 0.0136 MDMin: 89 10:55:07 -2657.732979 0.0132 MDMin: 90 10:55:08 -2657.732984 0.0127 MDMin: 91 10:55:09 -2657.732991 0.0120 MDMin: 92 10:55:10 -2657.732997 0.0168 MDMin: 93 10:55:11 -2657.733001 0.0147 MDMin: 94 10:55:11 -2657.733003 0.0107 MDMin: 95 10:55:12 -2657.733006 0.0104 MDMin: 96 10:55:13 -2657.733010 0.0099 MDMin: 97 10:55:14 -2657.733016 0.0093 MDMin: 98 10:55:15 -2657.733022 0.0130 MDMin: 99 10:55:16 -2657.733026 0.0270 MDMin: 100 10:55:16 -2657.733026 0.0145 MDMin: 101 10:55:17 -2657.733028 0.0085 MDMin: 102 10:55:19 -2657.733029 0.0078 MDMin: 103 10:55:19 -2657.733031 0.0076 MDMin: 104 10:55:21 -2657.733034 0.0073 MDMin: 105 10:55:21 -2657.733037 0.0121 MDMin: 106 10:55:22 -2657.733039 0.0111 MDMin: 107 10:55:23 -2657.733039 0.0067 MDMin: 108 10:55:24 -2657.733041 0.0065 MDMin: 109 10:55:25 -2657.733043 0.0063 MDMin: 110 10:55:26 -2657.733046 0.0059 MDMin: 111 10:55:26 -2657.733048 0.0129 MDMin: 112 10:55:28 -2657.733050 0.0123 MDMin: 113 10:55:28 -2657.733050 0.0054 MDMin: 114 10:55:29 -2657.733051 0.0053 MDMin: 115 10:55:30 -2657.733052 0.0052 MDMin: 116 10:55:31 -2657.733054 0.0060 MDMin: 117 10:55:32 -2657.733055 0.0081 MDMin: 118 10:55:33 -2657.733056 0.0050 MDMin: 119 10:55:34 -2657.733056 0.0047 MDMin: 120 10:55:35 -2657.733058 0.0046 MDMin: 121 10:55:36 -2657.733059 0.0050 MDMin: 122 10:55:37 -2657.733060 0.0076 MDMin: 123 10:55:38 -2657.733061 0.0043 MDMin: 124 10:55:39 -2657.733061 0.0043 MDMin: 125 10:55:41 -2657.733062 0.0042 MDMin: 126 10:55:42 -2657.733063 0.0047 MDMin: 127 10:55:42 -2657.733064 0.0067 MDMin: 128 10:55:43 -2657.733065 0.0042 MDMin: 129 10:55:44 -2657.733066 0.0040 MDMin: 130 10:55:45 -2657.733066 0.0040 MDMin: 131 10:55:46 -2657.733067 0.0040 MDMin: 132 10:55:46 -2657.733068 0.0063 MDMin: 133 10:55:47 -2657.733069 0.0040 MDMin: 134 10:55:48 -2657.733070 0.0039 MDMin: 135 10:55:50 -2657.733070 0.0039 MDMin: 136 10:55:50 -2657.733071 0.0039 MDMin: 137 10:55:51 -2657.733072 0.0056 MDMin: 138 10:55:52 -2657.733073 0.0043 MDMin: 139 10:55:53 -2657.733074 0.0039 MDMin: 140 10:55:54 -2657.733033 0.0183 MDMin: 141 10:55:55 -2657.733083 0.0079 MDMin: 142 10:55:56 -2657.733066 0.0158 MDMin: 143 10:55:57 -2657.733090 0.0076 MDMin: 144 10:55:58 -2657.733079 0.0147 MDMin: 145 10:55:59 -2657.733097 0.0080 MDMin: 146 10:56:00 -2657.733089 0.0138 MDMin: 147 10:56:01 -2657.733103 0.0082 MDMin: 148 10:56:02 -2657.733096 0.0132 MDMin: 149 10:56:03 -2657.733109 0.0084 MDMin: 150 10:56:04 -2657.733101 0.0127 MDMin: 151 10:56:05 -2657.733115 0.0086 MDMin: 152 10:56:06 -2657.733105 0.0123 MDMin: 153 10:56:07 -2657.733121 0.0087 MDMin: 154 10:56:08 -2657.733109 0.0122 MDMin: 155 10:56:09 -2657.733125 0.0121 MDMin: 156 10:56:09 -2657.733136 0.0118 MDMin: 157 10:56:11 -2657.733136 0.0075 MDMin: 158 10:56:11 -2657.733115 0.0125 MDMin: 159 10:56:12 -2657.733129 0.0120 MDMin: 160 10:56:13 -2657.733150 0.0117 MDMin: 161 10:56:14 -2657.733145 0.0117 MDMin: 162 10:56:15 -2657.733154 0.0116 MDMin: 163 10:56:15 -2657.733164 0.0121 MDMin: 164 10:56:16 -2657.733164 0.0087 MDMin: 165 10:56:17 -2657.733146 0.0118 MDMin: 166 10:56:18 -2657.733156 0.0117 MDMin: 167 10:56:19 -2657.733172 0.0114 MDMin: 168 10:56:19 -2657.733185 0.0110 MDMin: 169 10:56:20 -2657.733194 0.0107 MDMin: 170 10:56:21 -2657.733199 0.0102 MDMin: 171 10:56:22 -2657.733200 0.0306 MDMin: 172 10:56:23 -2657.733203 0.0101 MDMin: 173 10:56:24 -2657.733205 0.0099 MDMin: 174 10:56:25 -2657.733207 0.0098 MDMin: 175 10:56:26 -2657.733212 0.0097 MDMin: 176 10:56:27 -2657.733219 0.0103 MDMin: 177 10:56:28 -2657.733225 0.0169 MDMin: 178 10:56:28 -2657.733228 0.0094 MDMin: 179 10:56:29 -2657.733234 0.0094 MDMin: 180 10:56:30 -2657.733243 0.0093 MDMin: 181 10:56:30 -2657.733255 0.0092 MDMin: 182 10:56:31 -2657.733266 0.0151 MDMin: 183 10:56:32 -2657.733270 0.0091 MDMin: 184 10:56:32 -2657.733280 0.0090 MDMin: 185 10:56:33 -2657.733294 0.0090 MDMin: 186 10:56:33 -2657.733313 0.0089 MDMin: 187 10:56:34 -2657.733334 0.0156 MDMin: 188 10:56:34 -2657.733341 0.0088 MDMin: 189 10:56:35 -2657.733351 0.0088 MDMin: 190 10:56:36 -2657.733364 0.0160 MDMin: 191 10:56:36 -2657.733366 0.0132 MDMin: 192 10:56:37 -2657.733368 0.0094 MDMin: 193 10:56:38 -2657.733372 0.0069 MDMin: 194 10:56:38 -2657.733376 0.0057 MDMin: 195 10:56:39 -2657.733380 0.0159 MDMin: 196 10:56:40 -2657.733381 0.0103 MDMin: 197 10:56:40 -2657.733382 0.0047 MDMin: 198 10:56:41 -2657.733383 0.0045 MDMin: 199 10:56:41 -2657.733385 0.0043 MDMin: 200 10:56:42 -2657.733370 0.0143 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2657.732115 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1975549902854254 Migration Energy: 0.9698073899203337 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:56:46 -4225.185593 1.7561 MDMin: 1 10:56:47 -4225.406356 1.3618 MDMin: 2 10:56:47 -4225.716005 0.4329 MDMin: 3 10:56:48 -4225.816210 0.2917 MDMin: 4 10:56:49 -4225.831056 0.1494 MDMin: 5 10:56:50 -4225.841202 0.1366 MDMin: 6 10:56:50 -4225.847443 0.2273 MDMin: 7 10:56:51 -4225.849857 0.1037 MDMin: 8 10:56:52 -4225.852394 0.0965 MDMin: 9 10:56:53 -4225.855120 0.1004 MDMin: 10 10:56:53 -4225.857368 0.1583 MDMin: 11 10:56:54 -4225.858587 0.1286 MDMin: 12 10:56:55 -4225.859621 0.0612 MDMin: 13 10:56:55 -4225.860848 0.0813 MDMin: 14 10:56:56 -4225.862070 0.1249 MDMin: 15 10:56:57 -4225.862874 0.1155 MDMin: 16 10:56:58 -4225.863360 0.0538 MDMin: 17 10:56:59 -4225.863964 0.0406 MDMin: 18 10:56:59 -4225.864688 0.0614 MDMin: 19 10:57:00 -4225.865350 0.0992 MDMin: 20 10:57:01 -4225.865713 0.0630 MDMin: 21 10:57:01 -4225.865987 0.0265 MDMin: 22 10:57:02 -4225.866369 0.0234 MDMin: 23 10:57:02 -4225.866838 0.0441 MDMin: 24 10:57:03 -4225.867271 0.0766 MDMin: 25 10:57:04 -4225.867481 0.0459 MDMin: 26 10:57:04 -4225.867647 0.0163 MDMin: 27 10:57:05 -4225.867892 0.0162 MDMin: 28 10:57:05 -4225.868204 0.0256 MDMin: 29 10:57:06 -4225.868515 0.0589 MDMin: 30 10:57:07 -4225.868672 0.0440 MDMin: 31 10:57:07 -4225.868760 0.0111 MDMin: 32 10:57:08 -4225.868916 0.0105 MDMin: 33 10:57:09 -4225.869134 0.0095 MDMin: 34 10:57:09 -4225.869399 0.0118 MDMin: 35 10:57:10 -4225.869680 0.0403 MDMin: 36 10:57:10 -4225.869820 0.0681 MDMin: 37 10:57:11 -4225.869843 0.0378 MDMin: 38 10:57:12 -4225.869918 0.0193 MDMin: 39 10:57:12 -4225.869987 0.0103 MDMin: 40 10:57:13 -4225.870083 0.0102 MDMin: 41 10:57:13 -4225.870200 0.0190 MDMin: 42 10:57:14 -4225.870309 0.0316 MDMin: 43 10:57:15 -4225.870369 0.0203 MDMin: 44 10:57:15 -4225.870420 0.0076 MDMin: 45 10:57:16 -4225.870492 0.0092 MDMin: 46 10:57:16 -4225.870582 0.0140 MDMin: 47 10:57:17 -4225.870673 0.0284 MDMin: 48 10:57:18 -4225.870727 0.0221 MDMin: 49 10:57:18 -4225.870762 0.0067 MDMin: 50 10:57:19 -4225.870815 0.0066 MDMin: 51 10:57:19 -4225.870888 0.0097 MDMin: 52 10:57:20 -4225.870971 0.0203 MDMin: 53 10:57:21 -4225.871032 0.0332 MDMin: 54 10:57:21 -4225.871054 0.0064 MDMin: 55 10:57:22 -4225.871096 0.0063 MDMin: 56 10:57:22 -4225.871157 0.0063 MDMin: 57 10:57:23 -4225.871233 0.0062 MDMin: 58 10:57:24 -4225.871323 0.0061 MDMin: 59 10:57:24 -4225.871424 0.0082 MDMin: 60 10:57:25 -4225.871523 0.0449 MDMin: 61 10:57:25 -4225.871545 0.0242 MDMin: 62 10:57:26 -4225.871552 0.0133 MDMin: 63 10:57:27 -4225.871572 0.0059 MDMin: 64 10:57:27 -4225.871601 0.0064 MDMin: 65 10:57:28 -4225.871637 0.0110 MDMin: 66 10:57:28 -4225.871674 0.0211 MDMin: 67 10:57:29 -4225.871696 0.0176 MDMin: 68 10:57:30 -4225.871711 0.0055 MDMin: 69 10:57:30 -4225.871734 0.0055 MDMin: 70 10:57:31 -4225.871765 0.0070 MDMin: 71 10:57:32 -4225.871801 0.0166 MDMin: 72 10:57:32 -4225.871827 0.0245 MDMin: 73 10:57:33 -4225.871838 0.0053 MDMin: 74 10:57:34 -4225.871857 0.0053 MDMin: 75 10:57:35 -4225.871884 0.0052 MDMin: 76 10:57:35 -4225.871917 0.0061 MDMin: 77 10:57:36 -4225.871953 0.0199 MDMin: 78 10:57:36 -4225.871971 0.0222 MDMin: 79 10:57:37 -4225.871977 0.0082 MDMin: 80 10:57:38 -4225.871990 0.0063 MDMin: 81 10:57:38 -4225.872008 0.0067 MDMin: 82 10:57:39 -4225.872027 0.0112 MDMin: 83 10:57:39 -4225.872044 0.0133 MDMin: 84 10:57:40 -4225.872055 0.0079 MDMin: 85 10:57:41 -4225.872067 0.0050 MDMin: 86 10:57:41 -4225.872082 0.0066 MDMin: 87 10:57:42 -4225.872099 0.0095 MDMin: 88 10:57:42 -4225.872113 0.0127 MDMin: 89 10:57:43 -4225.872123 0.0066 MDMin: 90 10:57:44 -4225.872133 0.0050 MDMin: 91 10:57:44 -4225.872146 0.0057 MDMin: 92 10:57:45 -4225.872160 0.0091 MDMin: 93 10:57:45 -4225.872173 0.0113 MDMin: 94 10:57:46 -4225.872181 0.0064 MDMin: 95 10:57:47 -4225.872190 0.0047 MDMin: 96 10:57:47 -4225.872201 0.0053 MDMin: 97 10:57:48 -4225.872213 0.0087 MDMin: 98 10:57:48 -4225.872224 0.0109 MDMin: 99 10:57:49 -4225.872231 0.0065 MDMin: 100 10:57:50 -4225.872238 0.0045 MDMin: 101 10:57:50 -4225.872248 0.0055 MDMin: 102 10:57:51 -4225.872258 0.0083 MDMin: 103 10:57:52 -4225.872267 0.0112 MDMin: 104 10:57:52 -4225.872273 0.0061 MDMin: 105 10:57:53 -4225.872279 0.0045 MDMin: 106 10:57:53 -4225.872287 0.0052 MDMin: 107 10:57:54 -4225.872296 0.0085 MDMin: 108 10:57:55 -4225.872304 0.0108 MDMin: 109 10:57:55 -4225.872309 0.0064 MDMin: 110 10:57:56 -4225.872314 0.0043 MDMin: 111 10:57:56 -4225.872320 0.0053 MDMin: 112 10:57:57 -4225.872328 0.0080 MDMin: 113 10:57:58 -4225.872334 0.0110 MDMin: 114 10:57:58 -4225.872338 0.0062 MDMin: 115 10:57:59 -4225.872335 0.0184 MDMin: 116 10:57:59 -4225.872360 0.0166 MDMin: 117 10:58:00 -4225.872385 0.0149 MDMin: 118 10:58:01 -4225.872405 0.0136 MDMin: 119 10:58:01 -4225.872418 0.0134 MDMin: 120 10:58:02 -4225.872423 0.0126 MDMin: 121 10:58:02 -4225.872431 0.0121 MDMin: 122 10:58:03 -4225.872442 0.0114 MDMin: 123 10:58:04 -4225.872454 0.0107 MDMin: 124 10:58:04 -4225.872463 0.0157 MDMin: 125 10:58:05 -4225.872466 0.0099 MDMin: 126 10:58:05 -4225.872471 0.0096 MDMin: 127 10:58:06 -4225.872476 0.0092 MDMin: 128 10:58:07 -4225.872483 0.0088 MDMin: 129 10:58:07 -4225.872489 0.0130 MDMin: 130 10:58:08 -4225.872492 0.0082 MDMin: 131 10:58:08 -4225.872494 0.0080 MDMin: 132 10:58:09 -4225.872464 0.0185 MDMin: 133 10:58:10 -4225.872525 0.0109 MDMin: 134 10:58:10 -4225.872502 0.0170 MDMin: 135 10:58:11 -4225.872544 0.0129 MDMin: 136 10:58:11 -4225.872574 0.0121 MDMin: 137 10:58:12 -4225.872566 0.0143 MDMin: 138 10:58:13 -4225.872589 0.0117 MDMin: 139 10:58:13 -4225.872612 0.0112 MDMin: 140 10:58:14 -4225.872629 0.0108 MDMin: 141 10:58:14 -4225.872634 0.0104 MDMin: 142 10:58:15 -4225.872632 0.0282 MDMin: 143 10:58:16 -4225.872631 0.0173 MDMin: 144 10:58:16 -4225.872631 0.0098 MDMin: 145 10:58:17 -4225.872630 0.0097 MDMin: 146 10:58:18 -4225.872628 0.0096 MDMin: 147 10:58:18 -4225.872627 0.0094 MDMin: 148 10:58:19 -4225.872627 0.0224 MDMin: 149 10:58:19 -4225.872628 0.0096 MDMin: 150 10:58:20 -4225.872630 0.0092 MDMin: 151 10:58:21 -4225.872632 0.0091 MDMin: 152 10:58:21 -4225.872636 0.0090 MDMin: 153 10:58:22 -4225.872641 0.0142 MDMin: 154 10:58:22 -4225.872645 0.0099 MDMin: 155 10:58:23 -4225.872648 0.0088 MDMin: 156 10:58:24 -4225.872654 0.0088 MDMin: 157 10:58:24 -4225.872663 0.0087 MDMin: 158 10:58:25 -4225.872674 0.0092 MDMin: 159 10:58:25 -4225.872684 0.0126 MDMin: 160 10:58:26 -4225.872689 0.0086 MDMin: 161 10:58:27 -4225.872698 0.0085 MDMin: 162 10:58:27 -4225.872712 0.0085 MDMin: 163 10:58:28 -4225.872732 0.0084 MDMin: 164 10:58:28 -4225.872751 0.0164 MDMin: 165 10:58:29 -4225.872765 0.0108 MDMin: 166 10:58:30 -4225.872779 0.0080 MDMin: 167 10:58:30 -4225.872789 0.0109 MDMin: 168 10:58:31 -4225.872795 0.0063 MDMin: 169 10:58:31 -4225.872800 0.0051 MDMin: 170 10:58:32 -4225.872806 0.0065 MDMin: 171 10:58:33 -4225.872813 0.0094 MDMin: 172 10:58:33 -4225.872817 0.0095 MDMin: 173 10:58:34 -4225.872820 0.0044 MDMin: 174 10:58:35 -4225.872819 0.0142 MDMin: 175 10:58:35 -4225.872824 0.0061 MDMin: 176 10:58:36 -4225.872827 0.0043 MDMin: 177 10:58:37 -4225.872831 0.0042 MDMin: 178 10:58:37 -4225.872824 0.0143 MDMin: 179 10:58:38 -4225.872837 0.0069 MDMin: 180 10:58:39 -4225.872839 0.0041 MDMin: 181 10:58:39 -4225.872843 0.0041 MDMin: 182 10:58:40 -4225.872840 0.0142 MDMin: 183 10:58:40 -4225.872848 0.0064 MDMin: 184 10:58:41 -4225.872850 0.0039 MDMin: 185 10:58:42 -4225.872853 0.0039 MDMin: 186 10:58:42 -4225.872853 0.0142 MDMin: 187 10:58:43 -4225.872858 0.0063 MDMin: 188 10:58:43 -4225.872860 0.0038 MDMin: 189 10:58:44 -4225.872863 0.0038 MDMin: 190 10:58:45 -4225.872866 0.0142 MDMin: 191 10:58:45 -4225.872868 0.0062 MDMin: 192 10:58:46 -4225.872869 0.0037 MDMin: 193 10:58:46 -4225.872872 0.0037 MDMin: 194 10:58:47 -4225.872876 0.0037 MDMin: 195 10:58:48 -4225.872858 0.0148 MDMin: 196 10:58:48 -4225.872881 0.0069 MDMin: 197 10:58:49 -4225.872882 0.0038 MDMin: 198 10:58:49 -4225.872885 0.0038 MDMin: 199 10:58:50 -4225.872884 0.0143 MDMin: 200 10:58:51 -4225.872889 0.0059 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4225.872000 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1969768016460876 Migration Energy: 0.9707962483817028 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9674997946387975, 2.198716222771509] [6, 0.9698073899203337, 2.1975549902854254] [7, 0.9707962483817028, 2.1969768016460876] [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: [0.9674997946387975, 0.9698073899203337] Fitting Results: (array([ 0.97297716, -0.68467113]), 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: [0.9698073899203337, 0.9707962483817028] Fitting Results: (array([ 0.97247809, -0.57687044]), 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: [0.9674997946387975, 0.9698073899203337, 0.9707962483817028] Fitting Results: (array([ 0.97275343, -0.65338047]), array([9.66094958e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.198716222771509, 2.1975549902854254] Fitting Results: (array([2.19595989, 0.34454151]), 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: [2.1975549902854254, 2.1969768016460876] Fitting Results: (array([2.19599343, 0.33729795]), 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: [2.198716222771509, 2.1975549902854254, 2.1969768016460876] Fitting Results: (array([2.19597492, 0.34243896]), array([4.36194558e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9724780863947399, 0.00027534213839430777] Vacancy Formation Energy: [2.1959934256925684, 1.8501327654352195e-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" 0.9724780863947399 "source-unit" "eV" "source-std-uncert-value" 0.00027534213839430777 } "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" 3.215349139254321 "source-unit" "angstrom" } "host-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-c" { "source-value" 5.250643158248693 "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" [ "Zr" ] } } { "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" 2.1959934256925684 "source-unit" "eV" "source-std-uncert-value" 1.8501327654352195e-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" [ "hcp" ] } "host-a" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "host-c" { "source-value" 5.250643158248693 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.34756138195969 "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" 3.215349139254321 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.215349139254321 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.250643158248693 "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" [ "Zr" ] } } ]