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: Cr EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 bcc [2.878154456615448] 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 16:27:17 -1005.191093 1.0326 MDMin: 1 16:27:18 -1005.337457 0.6967 MDMin: 2 16:27:18 -1005.523568 0.3715 MDMin: 3 16:27:19 -1005.591043 0.1539 MDMin: 4 16:27:19 -1005.601063 0.1154 MDMin: 5 16:27:20 -1005.605425 0.0885 MDMin: 6 16:27:20 -1005.609197 0.0556 MDMin: 7 16:27:21 -1005.610402 0.0462 MDMin: 8 16:27:22 -1005.611246 0.0333 MDMin: 9 16:27:23 -1005.611735 0.0664 MDMin: 10 16:27:23 -1005.611798 0.0171 MDMin: 11 16:27:23 -1005.611940 0.0308 MDMin: 12 16:27:24 -1005.611973 0.0139 MDMin: 13 16:27:25 -1005.612013 0.0094 MDMin: 14 16:27:26 -1005.612069 0.0121 MDMin: 15 16:27:27 -1005.612091 0.0104 MDMin: 16 16:27:28 -1005.612104 0.0049 MDMin: 17 16:27:29 -1005.612121 0.0044 MDMin: 18 16:27:30 -1005.612136 0.0062 MDMin: 19 16:27:31 -1005.612141 0.0055 MDMin: 20 16:27:32 -1005.612144 0.0035 MDMin: 21 16:27:33 -1005.612148 0.0033 MDMin: 22 16:27:34 -1005.612151 0.0034 MDMin: 23 16:27:34 -1005.612150 0.0050 MDMin: 24 16:27:35 -1005.612149 0.0041 MDMin: 25 16:27:36 -1005.612148 0.0041 MDMin: 26 16:27:36 -1005.612146 0.0043 MDMin: 27 16:27:37 -1005.612144 0.0046 MDMin: 28 16:27:38 -1005.612142 0.0049 MDMin: 29 16:27:38 -1005.612140 0.0052 MDMin: 30 16:27:39 -1005.612138 0.0055 MDMin: 31 16:27:40 -1005.612135 0.0059 MDMin: 32 16:27:41 -1005.612133 0.0063 MDMin: 33 16:27:41 -1005.612131 0.0066 MDMin: 34 16:27:42 -1005.612128 0.0070 MDMin: 35 16:27:43 -1005.612126 0.0075 MDMin: 36 16:27:44 -1005.612123 0.0080 MDMin: 37 16:27:45 -1005.612121 0.0085 MDMin: 38 16:27:45 -1005.612118 0.0089 MDMin: 39 16:27:46 -1005.612116 0.0095 MDMin: 40 16:27:47 -1005.612113 0.0104 MDMin: 41 16:27:48 -1005.612111 0.0117 MDMin: 42 16:27:48 -1005.612108 0.0130 MDMin: 43 16:27:50 -1005.612106 0.0145 MDMin: 44 16:27:50 -1005.612104 0.0162 MDMin: 45 16:27:51 -1005.612101 0.0181 MDMin: 46 16:27:52 -1005.612099 0.0200 MDMin: 47 16:27:52 -1005.612097 0.0220 MDMin: 48 16:27:54 -1005.612095 0.0243 MDMin: 49 16:27:55 -1005.612092 0.0268 MDMin: 50 16:27:56 -1005.612090 0.0294 MDMin: 51 16:27:57 -1005.612088 0.0320 MDMin: 52 16:27:58 -1005.612086 0.0347 MDMin: 53 16:27:59 -1005.612084 0.0376 MDMin: 54 16:27:59 -1005.612081 0.0406 MDMin: 55 16:28:00 -1005.612079 0.0436 MDMin: 56 16:28:01 -1005.612077 0.0466 MDMin: 57 16:28:01 -1005.612076 0.0496 MDMin: 58 16:28:02 -1005.612074 0.0527 MDMin: 59 16:28:03 -1005.612072 0.0557 MDMin: 60 16:28:04 -1005.612070 0.0585 MDMin: 61 16:28:05 -1005.612068 0.0612 MDMin: 62 16:28:06 -1005.612066 0.0637 MDMin: 63 16:28:07 -1005.612064 0.0660 MDMin: 64 16:28:08 -1005.612063 0.0679 MDMin: 65 16:28:09 -1005.612061 0.0695 MDMin: 66 16:28:09 -1005.612059 0.0707 MDMin: 67 16:28:10 -1005.612058 0.0716 MDMin: 68 16:28:12 -1005.612056 0.0720 MDMin: 69 16:28:12 -1005.612055 0.0719 MDMin: 70 16:28:13 -1005.612053 0.0714 MDMin: 71 16:28:14 -1005.612052 0.0705 MDMin: 72 16:28:14 -1005.612050 0.0692 MDMin: 73 16:28:15 -1005.612049 0.0675 MDMin: 74 16:28:16 -1005.612047 0.0656 MDMin: 75 16:28:16 -1005.612046 0.0633 MDMin: 76 16:28:17 -1005.612008 0.0362 MDMin: 77 16:28:17 -1005.611967 0.0354 MDMin: 78 16:28:18 -1005.611883 0.0344 MDMin: 79 16:28:19 -1005.611757 0.0336 MDMin: 80 16:28:20 -1005.611623 0.0330 MDMin: 81 16:28:21 -1005.611575 0.0327 MDMin: 82 16:28:22 -1005.611535 0.0324 MDMin: 83 16:28:23 -1005.611457 0.0316 MDMin: 84 16:28:24 -1005.611342 0.0303 MDMin: 85 16:28:25 -1005.611216 0.0283 MDMin: 86 16:28:26 -1005.611172 0.0276 MDMin: 87 16:28:26 -1005.611148 0.0271 MDMin: 88 16:28:27 -1005.611086 0.0259 MDMin: 89 16:28:27 -1005.610992 0.0239 MDMin: 90 16:28:28 -1005.610884 0.0213 MDMin: 91 16:28:28 -1005.610839 0.0203 MDMin: 92 16:28:29 -1005.610824 0.0199 MDMin: 93 16:28:30 -1005.610776 0.0187 MDMin: 94 16:28:31 -1005.610722 0.0174 MDMin: 95 16:28:32 -1005.610681 0.0164 MDMin: 96 16:28:33 -1005.610650 0.0157 MDMin: 97 16:28:33 -1005.610611 0.0147 MDMin: 98 16:28:34 -1005.610564 0.0146 MDMin: 99 16:28:35 -1005.610523 0.0153 MDMin: 100 16:28:37 -1005.610495 0.0158 MDMin: 101 16:28:37 -1005.610465 0.0164 MDMin: 102 16:28:39 -1005.610428 0.0173 MDMin: 103 16:28:40 -1005.610389 0.0182 MDMin: 104 16:28:41 -1005.610361 0.0189 MDMin: 105 16:28:42 -1005.610337 0.0196 MDMin: 106 16:28:43 -1005.610308 0.0205 MDMin: 107 16:28:43 -1005.610274 0.0217 MDMin: 108 16:28:45 -1005.610245 0.0228 MDMin: 109 16:28:45 -1005.610224 0.0237 MDMin: 110 16:28:46 -1005.610201 0.0248 MDMin: 111 16:28:47 -1005.610174 0.0261 MDMin: 112 16:28:48 -1005.610148 0.0277 MDMin: 113 16:28:49 -1005.610126 0.0290 MDMin: 114 16:28:49 -1005.610108 0.0302 MDMin: 115 16:28:50 -1005.610087 0.0318 MDMin: 116 16:28:51 -1005.610063 0.0337 MDMin: 117 16:28:52 -1005.610043 0.0355 MDMin: 118 16:28:53 -1005.610026 0.0371 MDMin: 119 16:28:53 -1005.610009 0.0388 MDMin: 120 16:28:54 -1005.609990 0.0408 MDMin: 121 16:28:54 -1005.609971 0.0431 MDMin: 122 16:28:55 -1005.609955 0.0450 MDMin: 123 16:28:56 -1005.609941 0.0468 MDMin: 124 16:28:57 -1005.609926 0.0488 MDMin: 125 16:28:57 -1005.609909 0.0510 MDMin: 126 16:28:58 -1005.609894 0.0530 MDMin: 127 16:28:59 -1005.609882 0.0546 MDMin: 128 16:29:01 -1005.609869 0.0562 MDMin: 129 16:29:01 -1005.609855 0.0578 MDMin: 130 16:29:03 -1005.609842 0.0592 MDMin: 131 16:29:04 -1005.609830 0.0601 MDMin: 132 16:29:04 -1005.609820 0.0608 MDMin: 133 16:29:05 -1005.609808 0.0612 MDMin: 134 16:29:06 -1005.609796 0.0613 MDMin: 135 16:29:06 -1005.609785 0.0610 MDMin: 136 16:29:07 -1005.609776 0.0605 MDMin: 137 16:29:08 -1005.609767 0.0596 MDMin: 138 16:29:08 -1005.609756 0.0582 MDMin: 139 16:29:09 -1005.609747 0.0565 MDMin: 140 16:29:10 -1005.609739 0.0549 MDMin: 141 16:29:10 -1005.609731 0.0530 MDMin: 142 16:29:11 -1005.609722 0.0507 MDMin: 143 16:29:12 -1005.609713 0.0481 MDMin: 144 16:29:12 -1005.609705 0.0458 MDMin: 145 16:29:13 -1005.609699 0.0436 MDMin: 146 16:29:13 -1005.609691 0.0410 MDMin: 147 16:29:14 -1005.609683 0.0382 MDMin: 148 16:29:15 -1005.609677 0.0357 MDMin: 149 16:29:15 -1005.609671 0.0337 MDMin: 150 16:29:16 -1005.609665 0.0314 MDMin: 151 16:29:16 -1005.609658 0.0288 MDMin: 152 16:29:18 -1005.609652 0.0266 MDMin: 153 16:29:19 -1005.609647 0.0249 MDMin: 154 16:29:19 -1005.609641 0.0231 MDMin: 155 16:29:20 -1005.609635 0.0210 MDMin: 156 16:29:21 -1005.609630 0.0191 MDMin: 157 16:29:21 -1005.609625 0.0178 MDMin: 158 16:29:22 -1005.609621 0.0165 MDMin: 159 16:29:23 -1005.609616 0.0150 MDMin: 160 16:29:24 -1005.609611 0.0145 MDMin: 161 16:29:25 -1005.609607 0.0145 MDMin: 162 16:29:25 -1005.609603 0.0145 MDMin: 163 16:29:26 -1005.609599 0.0144 MDMin: 164 16:29:26 -1005.609594 0.0144 MDMin: 165 16:29:27 -1005.609590 0.0144 MDMin: 166 16:29:28 -1005.609588 0.0143 MDMin: 167 16:29:29 -1005.609584 0.0142 MDMin: 168 16:29:29 -1005.609580 0.0141 MDMin: 169 16:29:30 -1005.609576 0.0140 MDMin: 170 16:29:31 -1005.609574 0.0140 MDMin: 171 16:29:31 -1005.609571 0.0139 MDMin: 172 16:29:32 -1005.609567 0.0137 MDMin: 173 16:29:33 -1005.609564 0.0136 MDMin: 174 16:29:34 -1005.609534 0.0249 MDMin: 175 16:29:35 -1005.609511 0.0242 MDMin: 176 16:29:36 -1005.609467 0.0232 MDMin: 177 16:29:36 -1005.609405 0.0224 MDMin: 178 16:29:37 -1005.609343 0.0216 MDMin: 179 16:29:37 -1005.609321 0.0214 MDMin: 180 16:29:38 -1005.609311 0.0213 MDMin: 181 16:29:38 -1005.609286 0.0209 MDMin: 182 16:29:39 -1005.609254 0.0204 MDMin: 183 16:29:40 -1005.609226 0.0200 MDMin: 184 16:29:41 -1005.609215 0.0198 MDMin: 185 16:29:42 -1005.609201 0.0195 MDMin: 186 16:29:42 -1005.609181 0.0191 MDMin: 187 16:29:42 -1005.609161 0.0187 MDMin: 188 16:29:43 -1005.609148 0.0184 MDMin: 189 16:29:43 -1005.609141 0.0182 MDMin: 190 16:29:44 -1005.609129 0.0179 MDMin: 191 16:29:45 -1005.609115 0.0175 MDMin: 192 16:29:46 -1005.609102 0.0171 MDMin: 193 16:29:47 -1005.609095 0.0169 MDMin: 194 16:29:47 -1005.609090 0.0176 MDMin: 195 16:29:48 -1005.609083 0.0193 MDMin: 196 16:29:49 -1005.609074 0.0217 MDMin: 197 16:29:50 -1005.609067 0.0240 MDMin: 198 16:29:51 -1005.609064 0.0254 MDMin: 199 16:29:52 -1005.609060 0.0271 MDMin: 200 16:29:53 -1005.609056 0.0295 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1005.609204 Iterations: 17 Function evaluations: 34 Formation Energy: 1.4169943637385813 Migration Energy: 0.7606868017777515 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:56 -1741.806855 1.0322 MDMin: 1 16:29:56 -1741.953120 0.6967 MDMin: 2 16:29:57 -1742.139170 0.3716 MDMin: 3 16:29:58 -1742.207046 0.1544 MDMin: 4 16:29:59 -1742.217044 0.1180 MDMin: 5 16:30:00 -1742.221632 0.0894 MDMin: 6 16:30:00 -1742.225547 0.0559 MDMin: 7 16:30:01 -1742.226748 0.0469 MDMin: 8 16:30:02 -1742.227661 0.0314 MDMin: 9 16:30:03 -1742.228241 0.0659 MDMin: 10 16:30:04 -1742.228297 0.0157 MDMin: 11 16:30:04 -1742.228424 0.0256 MDMin: 12 16:30:05 -1742.228469 0.0109 MDMin: 13 16:30:05 -1742.228519 0.0107 MDMin: 14 16:30:06 -1742.228574 0.0118 MDMin: 15 16:30:06 -1742.228603 0.0088 MDMin: 16 16:30:07 -1742.228614 0.0085 MDMin: 17 16:30:08 -1742.228633 0.0081 MDMin: 18 16:30:09 -1742.228649 0.0088 MDMin: 19 16:30:09 -1742.228662 0.0075 MDMin: 20 16:30:10 -1742.228670 0.0077 MDMin: 21 16:30:11 -1742.228674 0.0073 MDMin: 22 16:30:12 -1742.228683 0.0058 MDMin: 23 16:30:13 -1742.228687 0.0088 MDMin: 24 16:30:14 -1742.228694 0.0061 MDMin: 25 16:30:15 -1742.228695 0.0076 MDMin: 26 16:30:15 -1742.228696 0.0065 MDMin: 27 16:30:16 -1742.228698 0.0058 MDMin: 28 16:30:17 -1742.228700 0.0086 MDMin: 29 16:30:18 -1742.228701 0.0059 MDMin: 30 16:30:18 -1742.228701 0.0055 MDMin: 31 16:30:19 -1742.228701 0.0048 MDMin: 32 16:30:20 -1742.228697 0.0085 MDMin: 33 16:30:21 -1742.228699 0.0051 MDMin: 34 16:30:22 -1742.228698 0.0048 MDMin: 35 16:30:23 -1742.228696 0.0045 MDMin: 36 16:30:23 -1742.228691 0.0090 MDMin: 37 16:30:23 -1742.228693 0.0053 MDMin: 38 16:30:24 -1742.228692 0.0053 MDMin: 39 16:30:24 -1742.228689 0.0087 MDMin: 40 16:30:25 -1742.228690 0.0059 MDMin: 41 16:30:26 -1742.228689 0.0058 MDMin: 42 16:30:26 -1742.228686 0.0085 MDMin: 43 16:30:27 -1742.228687 0.0063 MDMin: 44 16:30:28 -1742.228686 0.0062 MDMin: 45 16:30:28 -1742.228683 0.0084 MDMin: 46 16:30:29 -1742.228683 0.0067 MDMin: 47 16:30:30 -1742.228682 0.0066 MDMin: 48 16:30:31 -1742.228679 0.0085 MDMin: 49 16:30:31 -1742.228680 0.0081 MDMin: 50 16:30:32 -1742.228678 0.0090 MDMin: 51 16:30:33 -1742.228678 0.0084 MDMin: 52 16:30:33 -1742.228676 0.0076 MDMin: 53 16:30:34 -1742.228670 0.0097 MDMin: 54 16:30:35 -1742.228670 0.0093 MDMin: 55 16:30:35 -1742.228670 0.0099 MDMin: 56 16:30:36 -1742.228669 0.0094 MDMin: 57 16:30:37 -1742.228666 0.0098 MDMin: 58 16:30:37 -1742.228666 0.0092 MDMin: 59 16:30:38 -1742.228665 0.0098 MDMin: 60 16:30:39 -1742.228664 0.0099 MDMin: 61 16:30:40 -1742.228663 0.0096 MDMin: 62 16:30:40 -1742.228659 0.0107 MDMin: 63 16:30:40 -1742.228659 0.0104 MDMin: 64 16:30:41 -1742.228657 0.0117 MDMin: 65 16:30:41 -1742.228657 0.0112 MDMin: 66 16:30:42 -1742.228654 0.0111 MDMin: 67 16:30:43 -1742.228654 0.0110 MDMin: 68 16:30:44 -1742.228652 0.0113 MDMin: 69 16:30:44 -1742.228651 0.0116 MDMin: 70 16:30:45 -1742.228650 0.0113 MDMin: 71 16:30:46 -1742.228649 0.0121 MDMin: 72 16:30:46 -1742.228648 0.0114 MDMin: 73 16:30:47 -1742.228646 0.0124 MDMin: 74 16:30:48 -1742.228645 0.0121 MDMin: 75 16:30:49 -1742.228641 0.0127 MDMin: 76 16:30:50 -1742.228641 0.0124 MDMin: 77 16:30:50 -1742.228638 0.0141 MDMin: 78 16:30:51 -1742.228637 0.0121 MDMin: 79 16:30:51 -1742.228635 0.0141 MDMin: 80 16:30:52 -1742.228634 0.0137 MDMin: 81 16:30:53 -1742.228630 0.0137 MDMin: 82 16:30:54 -1742.228629 0.0134 MDMin: 83 16:30:54 -1742.228626 0.0127 MDMin: 84 16:30:55 -1742.228616 0.0157 MDMin: 85 16:30:56 -1742.228616 0.0151 MDMin: 86 16:30:57 -1742.228614 0.0141 MDMin: 87 16:30:58 -1742.228613 0.0139 MDMin: 88 16:30:58 -1742.228607 0.0156 MDMin: 89 16:30:59 -1742.228607 0.0139 MDMin: 90 16:31:00 -1742.228604 0.0137 MDMin: 91 16:31:01 -1742.228597 0.0135 MDMin: 92 16:31:02 -1742.228584 0.0134 MDMin: 93 16:31:02 -1742.228567 0.0136 MDMin: 94 16:31:03 -1742.228545 0.0138 MDMin: 95 16:31:04 -1742.228522 0.0175 MDMin: 96 16:31:05 -1742.228500 0.0227 MDMin: 97 16:31:06 -1742.228494 0.0242 MDMin: 98 16:31:07 -1742.228492 0.0248 MDMin: 99 16:31:08 -1742.228485 0.0269 MDMin: 100 16:31:09 -1742.228478 0.0292 MDMin: 101 16:31:09 -1742.228472 0.0311 MDMin: 102 16:31:10 -1742.228467 0.0328 MDMin: 103 16:31:10 -1742.228462 0.0350 MDMin: 104 16:31:11 -1742.228455 0.0376 MDMin: 105 16:31:12 -1742.228449 0.0400 MDMin: 106 16:31:13 -1742.228444 0.0422 MDMin: 107 16:31:14 -1742.228439 0.0444 MDMin: 108 16:31:14 -1742.228433 0.0470 MDMin: 109 16:31:15 -1742.228427 0.0496 MDMin: 110 16:31:16 -1742.228422 0.0518 MDMin: 111 16:31:17 -1742.228417 0.0538 MDMin: 112 16:31:18 -1742.228412 0.0560 MDMin: 113 16:31:18 -1742.228407 0.0582 MDMin: 114 16:31:19 -1742.228402 0.0601 MDMin: 115 16:31:19 -1742.228398 0.0617 MDMin: 116 16:31:20 -1742.228393 0.0631 MDMin: 117 16:31:21 -1742.228388 0.0644 MDMin: 118 16:31:22 -1742.228383 0.0654 MDMin: 119 16:31:22 -1742.228379 0.0660 MDMin: 120 16:31:24 -1742.228375 0.0663 MDMin: 121 16:31:24 -1742.228371 0.0662 MDMin: 122 16:31:25 -1742.228366 0.0657 MDMin: 123 16:31:26 -1742.228362 0.0650 MDMin: 124 16:31:27 -1742.228358 0.0640 MDMin: 125 16:31:27 -1742.228355 0.0626 MDMin: 126 16:31:28 -1742.228351 0.0609 MDMin: 127 16:31:29 -1742.228347 0.0590 MDMin: 128 16:31:30 -1742.228344 0.0572 MDMin: 129 16:31:31 -1742.228295 0.0284 MDMin: 130 16:31:31 -1742.228252 0.0278 MDMin: 131 16:31:32 -1742.228175 0.0273 MDMin: 132 16:31:33 -1742.228071 0.0272 MDMin: 133 16:31:34 -1742.227998 0.0272 MDMin: 134 16:31:34 -1742.227965 0.0272 MDMin: 135 16:31:35 -1742.227894 0.0272 MDMin: 136 16:31:35 -1742.227784 0.0270 MDMin: 137 16:31:36 -1742.227651 0.0264 MDMin: 138 16:31:37 -1742.227585 0.0258 MDMin: 139 16:31:37 -1742.227567 0.0257 MDMin: 140 16:31:37 -1742.227503 0.0250 MDMin: 141 16:31:38 -1742.227453 0.0244 MDMin: 142 16:31:39 -1742.227414 0.0239 MDMin: 143 16:31:39 -1742.227366 0.0232 MDMin: 144 16:31:40 -1742.227308 0.0222 MDMin: 145 16:31:41 -1742.227259 0.0213 MDMin: 146 16:31:42 -1742.227225 0.0207 MDMin: 147 16:31:43 -1742.227185 0.0199 MDMin: 148 16:31:43 -1742.227135 0.0202 MDMin: 149 16:31:44 -1742.227088 0.0216 MDMin: 150 16:31:45 -1742.227055 0.0227 MDMin: 151 16:31:45 -1742.227023 0.0238 MDMin: 152 16:31:46 -1742.226983 0.0253 MDMin: 153 16:31:47 -1742.226941 0.0271 MDMin: 154 16:31:48 -1742.226907 0.0285 MDMin: 155 16:31:48 -1742.226881 0.0298 MDMin: 156 16:31:49 -1742.226850 0.0313 MDMin: 157 16:31:50 -1742.226813 0.0333 MDMin: 158 16:31:50 -1742.226781 0.0352 MDMin: 159 16:31:51 -1742.226757 0.0367 MDMin: 160 16:31:52 -1742.226732 0.0383 MDMin: 161 16:31:52 -1742.226703 0.0404 MDMin: 162 16:31:53 -1742.226673 0.0425 MDMin: 163 16:31:53 -1742.226650 0.0444 MDMin: 164 16:31:54 -1742.226630 0.0460 MDMin: 165 16:31:55 -1742.226607 0.0480 MDMin: 166 16:31:56 -1742.226581 0.0501 MDMin: 167 16:31:57 -1742.226559 0.0521 MDMin: 168 16:31:57 -1742.226541 0.0536 MDMin: 169 16:31:58 -1742.226523 0.0551 MDMin: 170 16:31:59 -1742.226502 0.0568 MDMin: 171 16:32:00 -1742.226481 0.0582 MDMin: 172 16:32:00 -1742.226465 0.0593 MDMin: 173 16:32:01 -1742.226450 0.0601 MDMin: 174 16:32:02 -1742.226432 0.0607 MDMin: 175 16:32:03 -1742.226414 0.0611 MDMin: 176 16:32:03 -1742.226399 0.0611 MDMin: 177 16:32:04 -1742.226386 0.0609 MDMin: 178 16:32:05 -1742.226372 0.0603 MDMin: 179 16:32:05 -1742.226356 0.0594 MDMin: 180 16:32:06 -1742.226342 0.0581 MDMin: 181 16:32:08 -1742.226331 0.0569 MDMin: 182 16:32:08 -1742.226319 0.0553 MDMin: 183 16:32:09 -1742.226306 0.0533 MDMin: 184 16:32:10 -1742.226293 0.0511 MDMin: 185 16:32:11 -1742.226283 0.0491 MDMin: 186 16:32:12 -1742.226273 0.0472 MDMin: 187 16:32:12 -1742.226262 0.0447 MDMin: 188 16:32:13 -1742.226250 0.0420 MDMin: 189 16:32:14 -1742.226241 0.0398 MDMin: 190 16:32:15 -1742.226233 0.0378 MDMin: 191 16:32:16 -1742.226223 0.0355 MDMin: 192 16:32:17 -1742.226213 0.0329 MDMin: 193 16:32:17 -1742.226204 0.0307 MDMin: 194 16:32:18 -1742.226197 0.0291 MDMin: 195 16:32:18 -1742.226190 0.0271 MDMin: 196 16:32:19 -1742.226180 0.0248 MDMin: 197 16:32:20 -1742.226172 0.0229 MDMin: 198 16:32:20 -1742.226166 0.0216 MDMin: 199 16:32:21 -1742.226160 0.0201 MDMin: 200 16:32:22 -1742.226152 0.0183 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1742.245615 Iterations: 15 Function evaluations: 31 Formation Energy: 1.4167934310999044 Migration Energy: 0.7397913064476143 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:32:27 -2769.830582 1.0320 MDMin: 1 16:32:27 -2769.976824 0.6967 MDMin: 2 16:32:28 -2770.162900 0.3717 MDMin: 3 16:32:29 -2770.230857 0.1535 MDMin: 4 16:32:30 -2770.241053 0.1166 MDMin: 5 16:32:30 -2770.245670 0.0895 MDMin: 6 16:32:32 -2770.249657 0.0562 MDMin: 7 16:32:33 -2770.250928 0.0471 MDMin: 8 16:32:33 -2770.251873 0.0316 MDMin: 9 16:32:34 -2770.252461 0.0675 MDMin: 10 16:32:35 -2770.252532 0.0160 MDMin: 11 16:32:35 -2770.252686 0.0280 MDMin: 12 16:32:36 -2770.252713 0.0109 MDMin: 13 16:32:37 -2770.252789 0.0089 MDMin: 14 16:32:38 -2770.252849 0.0131 MDMin: 15 16:32:38 -2770.252861 0.0087 MDMin: 16 16:32:39 -2770.252879 0.0061 MDMin: 17 16:32:40 -2770.252903 0.0049 MDMin: 18 16:32:41 -2770.252925 0.0066 MDMin: 19 16:32:41 -2770.252934 0.0057 MDMin: 20 16:32:41 -2770.252938 0.0039 MDMin: 21 16:32:42 -2770.252946 0.0038 MDMin: 22 16:32:43 -2770.252955 0.0036 MDMin: 23 16:32:43 -2770.252961 0.0037 MDMin: 24 16:32:43 -2770.252962 0.0037 MDMin: 25 16:32:44 -2770.252963 0.0037 MDMin: 26 16:32:44 -2770.252964 0.0038 MDMin: 27 16:32:45 -2770.252964 0.0040 MDMin: 28 16:32:46 -2770.252964 0.0043 MDMin: 29 16:32:47 -2770.252963 0.0045 MDMin: 30 16:32:48 -2770.252963 0.0046 MDMin: 31 16:32:49 -2770.252961 0.0048 MDMin: 32 16:32:50 -2770.252960 0.0051 MDMin: 33 16:32:51 -2770.252959 0.0054 MDMin: 34 16:32:52 -2770.252958 0.0057 MDMin: 35 16:32:53 -2770.252956 0.0061 MDMin: 36 16:32:54 -2770.252954 0.0065 MDMin: 37 16:32:54 -2770.252953 0.0070 MDMin: 38 16:32:55 -2770.252951 0.0074 MDMin: 39 16:32:56 -2770.252950 0.0080 MDMin: 40 16:32:56 -2770.252948 0.0087 MDMin: 41 16:32:57 -2770.252946 0.0095 MDMin: 42 16:32:58 -2770.252944 0.0102 MDMin: 43 16:32:58 -2770.252942 0.0110 MDMin: 44 16:32:58 -2770.252940 0.0121 MDMin: 45 16:32:59 -2770.252938 0.0133 MDMin: 46 16:33:00 -2770.252936 0.0145 MDMin: 47 16:33:00 -2770.252935 0.0157 MDMin: 48 16:33:01 -2770.252933 0.0170 MDMin: 49 16:33:02 -2770.252931 0.0187 MDMin: 50 16:33:03 -2770.252929 0.0206 MDMin: 51 16:33:04 -2770.252927 0.0224 MDMin: 52 16:33:05 -2770.252925 0.0242 MDMin: 53 16:33:05 -2770.252924 0.0264 MDMin: 54 16:33:06 -2770.252922 0.0289 MDMin: 55 16:33:07 -2770.252920 0.0314 MDMin: 56 16:33:08 -2770.252918 0.0339 MDMin: 57 16:33:09 -2770.252916 0.0365 MDMin: 58 16:33:09 -2770.252915 0.0395 MDMin: 59 16:33:10 -2770.252913 0.0426 MDMin: 60 16:33:11 -2770.252911 0.0455 MDMin: 61 16:33:11 -2770.252910 0.0485 MDMin: 62 16:33:12 -2770.252908 0.0515 MDMin: 63 16:33:13 -2770.252906 0.0547 MDMin: 64 16:33:13 -2770.252904 0.0577 MDMin: 65 16:33:14 -2770.252903 0.0603 MDMin: 66 16:33:14 -2770.252901 0.0628 MDMin: 67 16:33:15 -2770.252900 0.0652 MDMin: 68 16:33:16 -2770.252898 0.0673 MDMin: 69 16:33:17 -2770.252897 0.0688 MDMin: 70 16:33:17 -2770.252895 0.0700 MDMin: 71 16:33:18 -2770.252894 0.0707 MDMin: 72 16:33:19 -2770.252893 0.0710 MDMin: 73 16:33:20 -2770.252891 0.0708 MDMin: 74 16:33:21 -2770.252890 0.0701 MDMin: 75 16:33:21 -2770.252889 0.0690 MDMin: 76 16:33:22 -2770.252875 0.0278 MDMin: 77 16:33:23 -2770.252844 0.0271 MDMin: 78 16:33:24 -2770.252779 0.0262 MDMin: 79 16:33:25 -2770.252674 0.0258 MDMin: 80 16:33:26 -2770.252552 0.0259 MDMin: 81 16:33:27 -2770.252499 0.0260 MDMin: 82 16:33:28 -2770.252480 0.0260 MDMin: 83 16:33:28 -2770.252419 0.0259 MDMin: 84 16:33:29 -2770.252344 0.0258 MDMin: 85 16:33:30 -2770.252288 0.0256 MDMin: 86 16:33:31 -2770.252254 0.0254 MDMin: 87 16:33:31 -2770.252202 0.0251 MDMin: 88 16:33:32 -2770.252130 0.0245 MDMin: 89 16:33:32 -2770.252065 0.0238 MDMin: 90 16:33:34 -2770.252036 0.0235 MDMin: 91 16:33:35 -2770.251995 0.0229 MDMin: 92 16:33:35 -2770.251935 0.0221 MDMin: 93 16:33:36 -2770.251873 0.0210 MDMin: 94 16:33:37 -2770.251840 0.0205 MDMin: 95 16:33:38 -2770.251813 0.0200 MDMin: 96 16:33:38 -2770.251769 0.0191 MDMin: 97 16:33:39 -2770.251712 0.0179 MDMin: 98 16:33:40 -2770.251666 0.0192 MDMin: 99 16:33:40 -2770.251644 0.0199 MDMin: 100 16:33:41 -2770.251612 0.0210 MDMin: 101 16:33:42 -2770.251568 0.0227 MDMin: 102 16:33:43 -2770.251523 0.0245 MDMin: 103 16:33:44 -2770.251496 0.0257 MDMin: 104 16:33:45 -2770.251476 0.0266 MDMin: 105 16:33:45 -2770.251445 0.0282 MDMin: 106 16:33:46 -2770.251406 0.0303 MDMin: 107 16:33:47 -2770.251372 0.0324 MDMin: 108 16:33:47 -2770.251353 0.0336 MDMin: 109 16:33:48 -2770.251332 0.0351 MDMin: 110 16:33:48 -2770.251303 0.0372 MDMin: 111 16:33:49 -2770.251272 0.0396 MDMin: 112 16:33:50 -2770.251251 0.0415 MDMin: 113 16:33:51 -2770.251235 0.0429 MDMin: 114 16:33:51 -2770.251213 0.0449 MDMin: 115 16:33:52 -2770.251187 0.0474 MDMin: 116 16:33:53 -2770.251163 0.0497 MDMin: 117 16:33:54 -2770.251148 0.0513 MDMin: 118 16:33:55 -2770.251133 0.0529 MDMin: 119 16:33:56 -2770.251112 0.0549 MDMin: 120 16:33:56 -2770.251090 0.0569 MDMin: 121 16:33:57 -2770.251074 0.0583 MDMin: 122 16:33:57 -2770.251062 0.0593 MDMin: 123 16:33:58 -2770.251046 0.0603 MDMin: 124 16:33:59 -2770.251027 0.0613 MDMin: 125 16:33:59 -2770.251011 0.0618 MDMin: 126 16:34:00 -2770.250999 0.0619 MDMin: 127 16:34:01 -2770.250987 0.0618 MDMin: 128 16:34:01 -2770.250971 0.0612 MDMin: 129 16:34:03 -2770.250956 0.0602 MDMin: 130 16:34:03 -2770.250945 0.0592 MDMin: 131 16:34:04 -2770.250935 0.0581 MDMin: 132 16:34:05 -2770.250922 0.0563 MDMin: 133 16:34:05 -2770.250908 0.0540 MDMin: 134 16:34:06 -2770.250897 0.0519 MDMin: 135 16:34:06 -2770.250889 0.0503 MDMin: 136 16:34:07 -2770.250878 0.0480 MDMin: 137 16:34:07 -2770.250865 0.0450 MDMin: 138 16:34:08 -2770.250854 0.0422 MDMin: 139 16:34:08 -2770.250848 0.0405 MDMin: 140 16:34:08 -2770.250839 0.0383 MDMin: 141 16:34:09 -2770.250828 0.0353 MDMin: 142 16:34:10 -2770.250817 0.0325 MDMin: 143 16:34:11 -2770.250811 0.0308 MDMin: 144 16:34:11 -2770.250804 0.0291 MDMin: 145 16:34:12 -2770.250795 0.0268 MDMin: 146 16:34:13 -2770.250785 0.0242 MDMin: 147 16:34:14 -2770.250779 0.0226 MDMin: 148 16:34:14 -2770.250774 0.0215 MDMin: 149 16:34:15 -2770.250766 0.0197 MDMin: 150 16:34:16 -2770.250757 0.0176 MDMin: 151 16:34:16 -2770.250749 0.0160 MDMin: 152 16:34:17 -2770.250745 0.0153 MDMin: 153 16:34:17 -2770.250739 0.0141 MDMin: 154 16:34:18 -2770.250730 0.0142 MDMin: 155 16:34:19 -2770.250721 0.0142 MDMin: 156 16:34:19 -2770.250718 0.0142 MDMin: 157 16:34:20 -2770.250714 0.0141 MDMin: 158 16:34:21 -2770.250707 0.0141 MDMin: 159 16:34:22 -2770.250699 0.0140 MDMin: 160 16:34:23 -2770.250686 0.0251 MDMin: 161 16:34:23 -2770.250662 0.0245 MDMin: 162 16:34:24 -2770.250611 0.0235 MDMin: 163 16:34:25 -2770.250533 0.0226 MDMin: 164 16:34:25 -2770.250440 0.0218 MDMin: 165 16:34:26 -2770.250365 0.0211 MDMin: 166 16:34:27 -2770.250350 0.0209 MDMin: 167 16:34:27 -2770.250320 0.0206 MDMin: 168 16:34:28 -2770.250276 0.0200 MDMin: 169 16:34:28 -2770.250225 0.0193 MDMin: 170 16:34:29 -2770.250188 0.0188 MDMin: 171 16:34:29 -2770.250179 0.0186 MDMin: 172 16:34:30 -2770.250160 0.0183 MDMin: 173 16:34:30 -2770.250134 0.0178 MDMin: 174 16:34:30 -2770.250104 0.0172 MDMin: 175 16:34:31 -2770.250082 0.0174 MDMin: 176 16:34:31 -2770.250076 0.0182 MDMin: 177 16:34:32 -2770.250067 0.0194 MDMin: 178 16:34:32 -2770.250054 0.0215 MDMin: 179 16:34:33 -2770.250042 0.0240 MDMin: 180 16:34:34 -2770.250034 0.0258 MDMin: 181 16:34:34 -2770.250030 0.0269 MDMin: 182 16:34:35 -2770.250024 0.0288 MDMin: 183 16:34:35 -2770.250016 0.0317 MDMin: 184 16:34:36 -2770.250008 0.0347 MDMin: 185 16:34:37 -2770.250005 0.0364 MDMin: 186 16:34:37 -2770.250002 0.0377 MDMin: 187 16:34:37 -2770.249998 0.0398 MDMin: 188 16:34:38 -2770.249993 0.0424 MDMin: 189 16:34:38 -2770.249989 0.0445 MDMin: 190 16:34:39 -2770.249988 0.0455 MDMin: 191 16:34:39 -2770.249986 0.0464 MDMin: 192 16:34:39 -2770.249984 0.0474 MDMin: 193 16:34:40 -2770.249982 0.0481 MDMin: 194 16:34:40 -2770.249980 0.0483 MDMin: 195 16:34:41 -2770.249979 0.0483 MDMin: 196 16:34:41 -2770.249978 0.0480 MDMin: 197 16:34:42 -2770.249977 0.0472 MDMin: 198 16:34:42 -2770.249976 0.0460 MDMin: 199 16:34:42 -2770.249976 0.0453 MDMin: 200 16:34:42 -2770.249975 0.0440 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2770.269934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4167526618825832 Migration Energy: 0.7390828926290851 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7606868017777515, 1.4169943637385813] [6, 0.7397913064476143, 1.4167934310999044] [7, 0.7390828926290851, 1.4167526618825832] [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: [0.7606868017777515, 0.7397913064476143] Fitting Results: (array([0.7110887 , 6.19976235]), 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: [0.7397913064476143, 0.7390828926290851] Fitting Results: (array([0.73787803, 0.41326743]), 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: [0.7606868017777515, 0.7397913064476143, 0.7390828926290851] Fitting Results: (array([0.72309829, 4.52015123]), array([2.78360684e-05]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4169943637385813, 1.4167934310999044] Fitting Results: (array([1.41651742, 0.05961738]), 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: [1.4167934310999044, 1.4167526618825832] Fitting Results: (array([1.41668332, 0.02378354]), 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: [1.4169943637385813, 1.4167934310999044, 1.4167526618825832] Fitting Results: (array([1.4165918, 0.0492161]), array([1.06748877e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7378780313314292, 0.014779737505856705] Vacancy Formation Energy: [1.4166833221113915, 9.152598919737187e-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" 0.7378780313314292 "source-unit" "eV" "source-std-uncert-value" 0.014779737505856705 } "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" 2.878154456615448 "source-unit" "angstrom" } "host-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-c" { "source-value" 2.878154456615448 "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" [ "Cr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.4166833221113915 "source-unit" "eV" "source-std-uncert-value" 9.152598919737187e-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" 2.878154456615448 "source-unit" "angstrom" } "host-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "host-c" { "source-value" 2.878154456615448 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.09467377945377 "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" 2.878154456615448 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.878154456615448 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.878154456615448 "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" [ "Cr" ] } } ]