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: Fe MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002 bcc [2.850998893380165] 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 17:02:32 -1063.480756 1.1344 MDMin: 1 17:02:33 -1063.632830 0.7692 MDMin: 2 17:02:34 -1063.816807 0.2776 MDMin: 3 17:02:34 -1063.899129 0.1283 MDMin: 4 17:02:36 -1063.932517 0.1455 MDMin: 5 17:02:38 -1063.948155 0.0649 MDMin: 6 17:02:39 -1063.953905 0.0579 MDMin: 7 17:02:40 -1063.959368 0.0500 MDMin: 8 17:02:41 -1063.962646 0.0448 MDMin: 9 17:02:42 -1063.962737 0.0715 MDMin: 10 17:02:43 -1063.963841 0.0486 MDMin: 11 17:02:44 -1063.964897 0.0465 MDMin: 12 17:02:46 -1063.965219 0.0481 MDMin: 13 17:02:47 -1063.965520 0.0509 MDMin: 14 17:02:48 -1063.965721 0.0553 MDMin: 15 17:02:48 -1063.965679 0.0599 MDMin: 16 17:02:49 -1063.965360 0.0628 MDMin: 17 17:02:50 -1063.965954 0.0634 MDMin: 18 17:02:51 -1063.965974 0.0638 MDMin: 19 17:02:51 -1063.965992 0.0657 MDMin: 20 17:02:52 -1063.966002 0.0680 MDMin: 21 17:02:54 -1063.965973 0.0682 MDMin: 22 17:02:55 -1063.965863 0.0663 MDMin: 23 17:02:56 -1063.966015 0.0655 MDMin: 24 17:02:58 -1063.966026 0.0632 MDMin: 25 17:02:59 -1063.966027 0.0593 MDMin: 26 17:03:00 -1063.966023 0.0539 MDMin: 27 17:03:01 -1063.966028 0.0493 MDMin: 28 17:03:02 -1063.966037 0.0463 MDMin: 29 17:03:03 -1063.966038 0.0422 MDMin: 30 17:03:04 -1063.966039 0.0364 MDMin: 31 17:03:06 -1063.966039 0.0299 MDMin: 32 17:03:06 -1063.966039 0.0281 MDMin: 33 17:03:08 -1063.966040 0.0277 MDMin: 34 17:03:09 -1063.966040 0.0268 MDMin: 35 17:03:10 -1063.966040 0.0252 MDMin: 36 17:03:10 -1063.966040 0.0227 MDMin: 37 17:03:12 -1063.966040 0.0206 MDMin: 38 17:03:13 -1063.966040 0.0202 MDMin: 39 17:03:14 -1063.966040 0.0192 MDMin: 40 17:03:16 -1063.966040 0.0182 MDMin: 41 17:03:17 -1063.966040 0.0170 MDMin: 42 17:03:19 -1063.966040 0.0157 MDMin: 43 17:03:20 -1063.966040 0.0146 MDMin: 44 17:03:20 -1063.966040 0.0139 MDMin: 45 17:03:21 -1063.966040 0.0132 MDMin: 46 17:03:22 -1063.966040 0.0124 MDMin: 47 17:03:23 -1063.966040 0.0115 MDMin: 48 17:03:24 -1063.966040 0.0107 MDMin: 49 17:03:25 -1063.966040 0.0103 MDMin: 50 17:03:26 -1063.966040 0.0099 MDMin: 51 17:03:26 -1063.966040 0.0093 MDMin: 52 17:03:28 -1063.966040 0.0087 MDMin: 53 17:03:29 -1063.966040 0.0083 MDMin: 54 17:03:30 -1063.966040 0.0083 MDMin: 55 17:03:31 -1063.966040 0.0083 MDMin: 56 17:03:32 -1063.966040 0.0083 MDMin: 57 17:03:32 -1063.966040 0.0083 MDMin: 58 17:03:33 -1063.966040 0.0083 MDMin: 59 17:03:35 -1063.966040 0.0084 MDMin: 60 17:03:36 -1063.966040 0.0084 MDMin: 61 17:03:36 -1063.966040 0.0084 MDMin: 62 17:03:37 -1063.966040 0.0085 MDMin: 63 17:03:39 -1063.966040 0.0086 MDMin: 64 17:03:40 -1063.966040 0.0087 MDMin: 65 17:03:41 -1063.966040 0.0087 MDMin: 66 17:03:42 -1063.966040 0.0088 MDMin: 67 17:03:43 -1063.966040 0.0089 MDMin: 68 17:03:44 -1063.966040 0.0091 MDMin: 69 17:03:44 -1063.966040 0.0093 MDMin: 70 17:03:45 -1063.966040 0.0095 MDMin: 71 17:03:46 -1063.966040 0.0097 MDMin: 72 17:03:47 -1063.966040 0.0099 MDMin: 73 17:03:48 -1063.966040 0.0101 MDMin: 74 17:03:48 -1063.966040 0.0105 MDMin: 75 17:03:50 -1063.966040 0.0109 MDMin: 76 17:03:50 -1063.966040 0.0112 MDMin: 77 17:03:51 -1063.966040 0.0115 MDMin: 78 17:03:52 -1063.966040 0.0119 MDMin: 79 17:03:53 -1063.966040 0.0124 MDMin: 80 17:03:54 -1063.966040 0.0130 MDMin: 81 17:03:54 -1063.966040 0.0137 MDMin: 82 17:03:56 -1063.966040 0.0143 MDMin: 83 17:03:57 -1063.966040 0.0149 MDMin: 84 17:03:57 -1063.966040 0.0156 MDMin: 85 17:03:58 -1063.966040 0.0165 MDMin: 86 17:03:59 -1063.966040 0.0176 MDMin: 87 17:04:01 -1063.966040 0.0187 MDMin: 88 17:04:02 -1063.966040 0.0198 MDMin: 89 17:04:02 -1063.966040 0.0209 MDMin: 90 17:04:04 -1063.966040 0.0222 MDMin: 91 17:04:05 -1063.966040 0.0237 MDMin: 92 17:04:06 -1063.966040 0.0255 MDMin: 93 17:04:07 -1063.966040 0.0271 MDMin: 94 17:04:09 -1063.966040 0.0288 MDMin: 95 17:04:10 -1063.966040 0.0305 MDMin: 96 17:04:11 -1063.966040 0.0324 MDMin: 97 17:04:13 -1063.966040 0.0344 MDMin: 98 17:04:14 -1063.966040 0.0363 MDMin: 99 17:04:15 -1063.966040 0.0379 MDMin: 100 17:04:16 -1063.966040 0.0402 MDMin: 101 17:04:18 -1063.966040 0.0434 MDMin: 102 17:04:19 -1063.966040 0.0464 MDMin: 103 17:04:19 -1063.966040 0.0488 MDMin: 104 17:04:21 -1063.966040 0.0505 MDMin: 105 17:04:22 -1063.966040 0.0512 MDMin: 106 17:04:23 -1063.966040 0.0511 MDMin: 107 17:04:23 -1063.966040 0.0501 MDMin: 108 17:04:23 -1063.966040 0.0484 MDMin: 109 17:04:24 -1063.966040 0.0460 MDMin: 110 17:04:25 -1063.966040 0.0434 MDMin: 111 17:04:26 -1063.966040 0.0407 MDMin: 112 17:04:27 -1063.966040 0.0376 MDMin: 113 17:04:28 -1063.966040 0.0342 MDMin: 114 17:04:29 -1063.966040 0.0310 MDMin: 115 17:04:30 -1063.966040 0.0284 MDMin: 116 17:04:31 -1063.966040 0.0260 MDMin: 117 17:04:31 -1063.966040 0.0234 MDMin: 118 17:04:32 -1063.966040 0.0208 MDMin: 119 17:04:32 -1063.966040 0.0186 MDMin: 120 17:04:33 -1063.966040 0.0169 MDMin: 121 17:04:34 -1063.966040 0.0154 MDMin: 122 17:04:35 -1063.966040 0.0138 MDMin: 123 17:04:36 -1063.966040 0.0122 MDMin: 124 17:04:37 -1063.966040 0.0109 MDMin: 125 17:04:38 -1063.966040 0.0100 MDMin: 126 17:04:39 -1063.966040 0.0092 MDMin: 127 17:04:40 -1063.966041 0.0083 MDMin: 128 17:04:41 -1063.966041 0.0075 MDMin: 129 17:04:41 -1063.966041 0.0067 MDMin: 130 17:04:42 -1063.966041 0.0062 MDMin: 131 17:04:43 -1063.966041 0.0058 MDMin: 132 17:04:45 -1063.966041 0.0054 MDMin: 133 17:04:45 -1063.966041 0.0049 MDMin: 134 17:04:47 -1063.966041 0.0053 MDMin: 135 17:04:48 -1063.966041 0.0052 MDMin: 136 17:04:49 -1063.966041 0.0040 MDMin: 137 17:04:50 -1063.966041 0.0038 MDMin: 138 17:04:51 -1063.966041 0.0035 MDMin: 139 17:04:52 -1063.966041 0.0044 MDMin: 140 17:04:52 -1063.966041 0.0053 MDMin: 141 17:04:53 -1063.966041 0.0033 MDMin: 142 17:04:54 -1063.966041 0.0032 MDMin: 143 17:04:55 -1063.966041 0.0032 MDMin: 144 17:04:56 -1063.966041 0.0036 MDMin: 145 17:04:57 -1063.966041 0.0050 MDMin: 146 17:04:57 -1063.966041 0.0037 MDMin: 147 17:04:58 -1063.966041 0.0033 MDMin: 148 17:04:59 -1063.966041 0.0034 MDMin: 149 17:04:59 -1063.966041 0.0034 MDMin: 150 17:04:59 -1063.966041 0.0042 MDMin: 151 17:05:00 -1063.966041 0.0043 MDMin: 152 17:05:01 -1063.966041 0.0034 MDMin: 153 17:05:01 -1063.966041 0.0035 MDMin: 154 17:05:02 -1063.966041 0.0035 MDMin: 155 17:05:03 -1063.966041 0.0035 MDMin: 156 17:05:04 -1063.966041 0.0045 MDMin: 157 17:05:05 -1063.966041 0.0035 MDMin: 158 17:05:06 -1063.966041 0.0035 MDMin: 159 17:05:06 -1063.966042 0.0035 MDMin: 160 17:05:07 -1063.966042 0.0036 MDMin: 161 17:05:07 -1063.966042 0.0040 MDMin: 162 17:05:08 -1063.966042 0.0036 MDMin: 163 17:05:09 -1063.966042 0.0036 MDMin: 164 17:05:10 -1063.966042 0.0036 MDMin: 165 17:05:11 -1063.966042 0.0036 MDMin: 166 17:05:12 -1063.966042 0.0036 MDMin: 167 17:05:13 -1063.966042 0.0039 MDMin: 168 17:05:14 -1063.966042 0.0036 MDMin: 169 17:05:15 -1063.966042 0.0036 MDMin: 170 17:05:15 -1063.966042 0.0036 MDMin: 171 17:05:16 -1063.966042 0.0036 MDMin: 172 17:05:17 -1063.966043 0.0037 MDMin: 173 17:05:18 -1063.966043 0.0036 MDMin: 174 17:05:18 -1063.966043 0.0036 MDMin: 175 17:05:19 -1063.966043 0.0036 MDMin: 176 17:05:20 -1063.966043 0.0035 MDMin: 177 17:05:20 -1063.966043 0.0035 MDMin: 178 17:05:21 -1063.966043 0.0036 MDMin: 179 17:05:21 -1063.966043 0.0035 MDMin: 180 17:05:22 -1063.966043 0.0035 MDMin: 181 17:05:22 -1063.966043 0.0035 MDMin: 182 17:05:23 -1063.966044 0.0035 MDMin: 183 17:05:23 -1063.966044 0.0034 MDMin: 184 17:05:23 -1063.966044 0.0034 MDMin: 185 17:05:24 -1063.966044 0.0034 MDMin: 186 17:05:24 -1063.966044 0.0034 MDMin: 187 17:05:25 -1063.966044 0.0034 MDMin: 188 17:05:26 -1063.966044 0.0033 MDMin: 189 17:05:26 -1063.966045 0.0034 MDMin: 190 17:05:27 -1063.966045 0.0033 MDMin: 191 17:05:27 -1063.966045 0.0033 MDMin: 192 17:05:28 -1063.966045 0.0033 MDMin: 193 17:05:28 -1063.966045 0.0032 MDMin: 194 17:05:29 -1063.966045 0.0032 MDMin: 195 17:05:30 -1063.966046 0.0033 MDMin: 196 17:05:30 -1063.966046 0.0033 MDMin: 197 17:05:31 -1063.966046 0.0033 MDMin: 198 17:05:32 -1063.966046 0.0033 MDMin: 199 17:05:33 -1063.966046 0.0033 MDMin: 200 17:05:34 -1063.966047 0.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1063.966032 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6615969582817343 Migration Energy: 0.0919057578923912 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:05:38 -1842.454060 1.1343 MDMin: 1 17:05:39 -1842.606731 0.7684 MDMin: 2 17:05:40 -1842.790850 0.2787 MDMin: 3 17:05:41 -1842.873125 0.1286 MDMin: 4 17:05:42 -1842.906524 0.1472 MDMin: 5 17:05:43 -1842.922644 0.0660 MDMin: 6 17:05:44 -1842.928770 0.0587 MDMin: 7 17:05:45 -1842.934713 0.0506 MDMin: 8 17:05:46 -1842.938527 0.0456 MDMin: 9 17:05:47 -1842.938598 0.0789 MDMin: 10 17:05:47 -1842.939948 0.0535 MDMin: 11 17:05:48 -1842.941245 0.0475 MDMin: 12 17:05:48 -1842.941653 0.0491 MDMin: 13 17:05:49 -1842.942048 0.0519 MDMin: 14 17:05:50 -1842.942322 0.0560 MDMin: 15 17:05:51 -1842.942282 0.0606 MDMin: 16 17:05:51 -1842.942005 0.0630 MDMin: 17 17:05:52 -1842.942643 0.0635 MDMin: 18 17:05:52 -1842.942669 0.0652 MDMin: 19 17:05:53 -1842.942697 0.0678 MDMin: 20 17:05:54 -1842.942720 0.0696 MDMin: 21 17:05:54 -1842.942737 0.0686 MDMin: 22 17:05:55 -1842.942745 0.0634 MDMin: 23 17:05:55 -1842.942748 0.0615 MDMin: 24 17:05:56 -1842.942749 0.0588 MDMin: 25 17:05:57 -1842.942751 0.0539 MDMin: 26 17:05:58 -1842.942753 0.0465 MDMin: 27 17:05:59 -1842.942754 0.0381 MDMin: 28 17:06:00 -1842.942755 0.0353 MDMin: 29 17:06:00 -1842.942755 0.0328 MDMin: 30 17:06:01 -1842.942755 0.0288 MDMin: 31 17:06:02 -1842.942756 0.0262 MDMin: 32 17:06:02 -1842.942756 0.0238 MDMin: 33 17:06:03 -1842.942756 0.0220 MDMin: 34 17:06:04 -1842.942756 0.0218 MDMin: 35 17:06:05 -1842.942756 0.0210 MDMin: 36 17:06:06 -1842.942756 0.0200 MDMin: 37 17:06:07 -1842.942756 0.0186 MDMin: 38 17:06:07 -1842.942756 0.0169 MDMin: 39 17:06:08 -1842.942756 0.0154 MDMin: 40 17:06:09 -1842.942756 0.0149 MDMin: 41 17:06:10 -1842.942756 0.0141 MDMin: 42 17:06:10 -1842.942756 0.0130 MDMin: 43 17:06:11 -1842.942756 0.0117 MDMin: 44 17:06:12 -1842.942756 0.0106 MDMin: 45 17:06:13 -1842.942756 0.0102 MDMin: 46 17:06:13 -1842.942756 0.0098 MDMin: 47 17:06:14 -1842.942755 0.0094 MDMin: 48 17:06:15 -1842.942755 0.0087 MDMin: 49 17:06:16 -1842.942755 0.0086 MDMin: 50 17:06:17 -1842.942755 0.0086 MDMin: 51 17:06:18 -1842.942755 0.0086 MDMin: 52 17:06:19 -1842.942755 0.0086 MDMin: 53 17:06:20 -1842.942755 0.0087 MDMin: 54 17:06:21 -1842.942755 0.0087 MDMin: 55 17:06:22 -1842.942755 0.0088 MDMin: 56 17:06:22 -1842.942755 0.0089 MDMin: 57 17:06:23 -1842.942755 0.0090 MDMin: 58 17:06:23 -1842.942755 0.0090 MDMin: 59 17:06:24 -1842.942755 0.0091 MDMin: 60 17:06:25 -1842.942754 0.0092 MDMin: 61 17:06:26 -1842.942754 0.0094 MDMin: 62 17:06:26 -1842.942754 0.0096 MDMin: 63 17:06:27 -1842.942754 0.0099 MDMin: 64 17:06:27 -1842.942754 0.0101 MDMin: 65 17:06:28 -1842.942754 0.0102 MDMin: 66 17:06:28 -1842.942754 0.0104 MDMin: 67 17:06:29 -1842.942754 0.0107 MDMin: 68 17:06:29 -1842.942754 0.0111 MDMin: 69 17:06:30 -1842.942754 0.0117 MDMin: 70 17:06:31 -1842.942754 0.0124 MDMin: 71 17:06:32 -1842.942754 0.0132 MDMin: 72 17:06:32 -1842.942754 0.0135 MDMin: 73 17:06:33 -1842.942754 0.0139 MDMin: 74 17:06:34 -1842.942753 0.0145 MDMin: 75 17:06:35 -1842.942753 0.0153 MDMin: 76 17:06:36 -1842.942753 0.0164 MDMin: 77 17:06:36 -1842.942753 0.0176 MDMin: 78 17:06:37 -1842.942753 0.0184 MDMin: 79 17:06:38 -1842.942753 0.0191 MDMin: 80 17:06:38 -1842.942753 0.0200 MDMin: 81 17:06:39 -1842.942753 0.0214 MDMin: 82 17:06:40 -1842.942753 0.0230 MDMin: 83 17:06:40 -1842.942753 0.0249 MDMin: 84 17:06:41 -1842.942753 0.0263 MDMin: 85 17:06:42 -1842.942753 0.0275 MDMin: 86 17:06:43 -1842.942753 0.0289 MDMin: 87 17:06:44 -1842.942753 0.0307 MDMin: 88 17:06:44 -1842.942753 0.0326 MDMin: 89 17:06:45 -1842.942753 0.0345 MDMin: 90 17:06:46 -1842.942753 0.0374 MDMin: 91 17:06:47 -1842.942753 0.0401 MDMin: 92 17:06:47 -1842.942753 0.0429 MDMin: 93 17:06:48 -1842.942753 0.0460 MDMin: 94 17:06:48 -1842.942753 0.0486 MDMin: 95 17:06:49 -1842.942752 0.0502 MDMin: 96 17:06:50 -1842.942752 0.0506 MDMin: 97 17:06:51 -1842.942752 0.0505 MDMin: 98 17:06:52 -1842.942752 0.0495 MDMin: 99 17:06:53 -1842.942752 0.0476 MDMin: 100 17:06:54 -1842.942752 0.0448 MDMin: 101 17:06:55 -1842.942752 0.0425 MDMin: 102 17:06:56 -1842.942752 0.0403 MDMin: 103 17:06:56 -1842.942752 0.0374 MDMin: 104 17:06:57 -1842.942752 0.0335 MDMin: 105 17:06:58 -1842.942752 0.0296 MDMin: 106 17:06:59 -1842.942752 0.0275 MDMin: 107 17:07:00 -1842.942752 0.0256 MDMin: 108 17:07:00 -1842.942752 0.0232 MDMin: 109 17:07:01 -1842.942752 0.0202 MDMin: 110 17:07:02 -1842.942752 0.0172 MDMin: 111 17:07:03 -1842.942752 0.0156 MDMin: 112 17:07:03 -1842.942752 0.0148 MDMin: 113 17:07:04 -1842.942752 0.0134 MDMin: 114 17:07:05 -1842.942752 0.0117 MDMin: 115 17:07:05 -1842.942752 0.0098 MDMin: 116 17:07:06 -1842.942752 0.0101 MDMin: 117 17:07:06 -1842.942751 0.0097 MDMin: 118 17:07:07 -1842.942751 0.0072 MDMin: 119 17:07:08 -1842.942751 0.0067 MDMin: 120 17:07:08 -1842.942751 0.0060 MDMin: 121 17:07:09 -1842.942751 0.0053 MDMin: 122 17:07:09 -1842.942751 0.0082 MDMin: 123 17:07:10 -1842.942751 0.0067 MDMin: 124 17:07:11 -1842.942751 0.0042 MDMin: 125 17:07:12 -1842.942751 0.0039 MDMin: 126 17:07:12 -1842.942751 0.0036 MDMin: 127 17:07:13 -1842.942751 0.0032 MDMin: 128 17:07:13 -1842.942751 0.0066 MDMin: 129 17:07:14 -1842.942751 0.0101 MDMin: 130 17:07:14 -1842.942751 0.0030 MDMin: 131 17:07:15 -1842.942751 0.0026 MDMin: 132 17:07:15 -1842.942751 0.0025 MDMin: 133 17:07:16 -1842.942751 0.0039 MDMin: 134 17:07:16 -1842.942751 0.0058 MDMin: 135 17:07:17 -1842.942751 0.0039 MDMin: 136 17:07:18 -1842.942751 0.0027 MDMin: 137 17:07:19 -1842.942751 0.0027 MDMin: 138 17:07:20 -1842.942750 0.0028 MDMin: 139 17:07:20 -1842.942750 0.0046 MDMin: 140 17:07:21 -1842.942750 0.0052 MDMin: 141 17:07:22 -1842.942750 0.0029 MDMin: 142 17:07:23 -1842.942750 0.0029 MDMin: 143 17:07:23 -1842.942750 0.0030 MDMin: 144 17:07:24 -1842.942750 0.0033 MDMin: 145 17:07:25 -1842.942750 0.0054 MDMin: 146 17:07:26 -1842.942750 0.0031 MDMin: 147 17:07:26 -1842.942750 0.0031 MDMin: 148 17:07:27 -1842.942750 0.0031 MDMin: 149 17:07:27 -1842.942750 0.0032 MDMin: 150 17:07:28 -1842.942750 0.0041 MDMin: 151 17:07:28 -1842.942750 0.0045 MDMin: 152 17:07:29 -1842.942750 0.0033 MDMin: 153 17:07:30 -1842.942750 0.0033 MDMin: 154 17:07:30 -1842.942750 0.0033 MDMin: 155 17:07:31 -1842.942750 0.0034 MDMin: 156 17:07:32 -1842.942749 0.0049 MDMin: 157 17:07:32 -1842.942749 0.0034 MDMin: 158 17:07:33 -1842.942749 0.0034 MDMin: 159 17:07:33 -1842.942749 0.0034 MDMin: 160 17:07:34 -1842.942749 0.0035 MDMin: 161 17:07:34 -1842.942749 0.0035 MDMin: 162 17:07:35 -1842.942749 0.0048 MDMin: 163 17:07:36 -1842.942749 0.0035 MDMin: 164 17:07:36 -1842.942749 0.0035 MDMin: 165 17:07:37 -1842.942749 0.0036 MDMin: 166 17:07:37 -1842.942749 0.0036 MDMin: 167 17:07:38 -1842.942749 0.0036 MDMin: 168 17:07:38 -1842.942749 0.0037 MDMin: 169 17:07:39 -1842.942749 0.0036 MDMin: 170 17:07:40 -1842.942749 0.0036 MDMin: 171 17:07:40 -1842.942749 0.0036 MDMin: 172 17:07:41 -1842.942749 0.0036 MDMin: 173 17:07:42 -1842.942749 0.0036 MDMin: 174 17:07:42 -1842.942748 0.0038 MDMin: 175 17:07:43 -1842.942748 0.0036 MDMin: 176 17:07:43 -1842.942748 0.0036 MDMin: 177 17:07:44 -1842.942748 0.0036 MDMin: 178 17:07:44 -1842.942748 0.0036 MDMin: 179 17:07:45 -1842.942748 0.0036 MDMin: 180 17:07:45 -1842.942748 0.0052 MDMin: 181 17:07:46 -1842.942748 0.0036 MDMin: 182 17:07:46 -1842.942748 0.0036 MDMin: 183 17:07:47 -1842.942748 0.0036 MDMin: 184 17:07:48 -1842.942748 0.0036 MDMin: 185 17:07:48 -1842.942748 0.0037 MDMin: 186 17:07:49 -1842.942748 0.0042 MDMin: 187 17:07:49 -1842.942748 0.0037 MDMin: 188 17:07:50 -1842.942748 0.0038 MDMin: 189 17:07:50 -1842.942748 0.0038 MDMin: 190 17:07:51 -1842.942748 0.0038 MDMin: 191 17:07:51 -1842.942748 0.0039 MDMin: 192 17:07:52 -1842.942748 0.0039 MDMin: 193 17:07:52 -1842.942748 0.0039 MDMin: 194 17:07:52 -1842.942748 0.0040 MDMin: 195 17:07:53 -1842.942748 0.0040 MDMin: 196 17:07:53 -1842.942748 0.0041 MDMin: 197 17:07:54 -1842.942748 0.0041 MDMin: 198 17:07:54 -1842.942748 0.0041 MDMin: 199 17:07:55 -1842.942748 0.0041 MDMin: 200 17:07:55 -1842.942748 0.0042 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1842.942746 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6490537070965274 Migration Energy: 0.08739513013142641 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:07:59 -2929.578723 1.1351 MDMin: 1 17:08:00 -2929.731746 0.7686 MDMin: 2 17:08:01 -2929.916210 0.2800 MDMin: 3 17:08:02 -2929.998779 0.1289 MDMin: 4 17:08:02 -2930.032439 0.1486 MDMin: 5 17:08:03 -2930.048604 0.0661 MDMin: 6 17:08:03 -2930.054734 0.0589 MDMin: 7 17:08:04 -2930.060756 0.0509 MDMin: 8 17:08:04 -2930.064832 0.0459 MDMin: 9 17:08:05 -2930.064996 0.0822 MDMin: 10 17:08:05 -2930.066663 0.0501 MDMin: 11 17:08:06 -2930.067859 0.0480 MDMin: 12 17:08:06 -2930.068326 0.0496 MDMin: 13 17:08:07 -2930.068765 0.0523 MDMin: 14 17:08:07 -2930.069070 0.0561 MDMin: 15 17:08:08 -2930.069025 0.0601 MDMin: 16 17:08:08 -2930.069110 0.0622 MDMin: 17 17:08:09 -2930.069513 0.0631 MDMin: 18 17:08:09 -2930.069567 0.0648 MDMin: 19 17:08:10 -2930.069612 0.0676 MDMin: 20 17:08:10 -2930.069629 0.0697 MDMin: 21 17:08:11 -2930.069499 0.0694 MDMin: 22 17:08:11 -2930.069335 0.0674 MDMin: 23 17:08:12 -2930.069687 0.0665 MDMin: 24 17:08:12 -2930.069709 0.0639 MDMin: 25 17:08:12 -2930.069711 0.0592 MDMin: 26 17:08:13 -2930.069687 0.0521 MDMin: 27 17:08:13 -2930.069648 0.0455 MDMin: 28 17:08:14 -2930.069736 0.0431 MDMin: 29 17:08:14 -2930.069738 0.0387 MDMin: 30 17:08:15 -2930.069740 0.0324 MDMin: 31 17:08:15 -2930.069740 0.0261 MDMin: 32 17:08:16 -2930.069734 0.0266 MDMin: 33 17:08:16 -2930.069741 0.0232 MDMin: 34 17:08:17 -2930.069743 0.0220 MDMin: 35 17:08:17 -2930.069743 0.0211 MDMin: 36 17:08:17 -2930.069744 0.0199 MDMin: 37 17:08:18 -2930.069744 0.0183 MDMin: 38 17:08:18 -2930.069744 0.0166 MDMin: 39 17:08:19 -2930.069744 0.0157 MDMin: 40 17:08:19 -2930.069744 0.0151 MDMin: 41 17:08:20 -2930.069744 0.0142 MDMin: 42 17:08:20 -2930.069744 0.0130 MDMin: 43 17:08:21 -2930.069744 0.0116 MDMin: 44 17:08:21 -2930.069744 0.0106 MDMin: 45 17:08:21 -2930.069744 0.0103 MDMin: 46 17:08:22 -2930.069744 0.0098 MDMin: 47 17:08:22 -2930.069743 0.0091 MDMin: 48 17:08:23 -2930.069743 0.0089 MDMin: 49 17:08:23 -2930.069743 0.0089 MDMin: 50 17:08:24 -2930.069743 0.0089 MDMin: 51 17:08:24 -2930.069743 0.0089 MDMin: 52 17:08:24 -2930.069743 0.0090 MDMin: 53 17:08:25 -2930.069743 0.0090 MDMin: 54 17:08:25 -2930.069743 0.0091 MDMin: 55 17:08:25 -2930.069742 0.0092 MDMin: 56 17:08:25 -2930.069742 0.0093 MDMin: 57 17:08:26 -2930.069742 0.0093 MDMin: 58 17:08:26 -2930.069742 0.0094 MDMin: 59 17:08:26 -2930.069742 0.0095 MDMin: 60 17:08:27 -2930.069742 0.0097 MDMin: 61 17:08:27 -2930.069742 0.0099 MDMin: 62 17:08:27 -2930.069742 0.0102 MDMin: 63 17:08:28 -2930.069742 0.0104 MDMin: 64 17:08:28 -2930.069741 0.0105 MDMin: 65 17:08:28 -2930.069741 0.0107 MDMin: 66 17:08:29 -2930.069741 0.0109 MDMin: 67 17:08:29 -2930.069741 0.0113 MDMin: 68 17:08:29 -2930.069741 0.0118 MDMin: 69 17:08:29 -2930.069741 0.0124 MDMin: 70 17:08:30 -2930.069741 0.0128 MDMin: 71 17:08:30 -2930.069741 0.0130 MDMin: 72 17:08:30 -2930.069741 0.0133 MDMin: 73 17:08:31 -2930.069741 0.0139 MDMin: 74 17:08:31 -2930.069741 0.0146 MDMin: 75 17:08:31 -2930.069740 0.0157 MDMin: 76 17:08:31 -2930.069740 0.0169 MDMin: 77 17:08:32 -2930.069740 0.0181 MDMin: 78 17:08:32 -2930.069740 0.0185 MDMin: 79 17:08:32 -2930.069740 0.0192 MDMin: 80 17:08:33 -2930.069740 0.0203 MDMin: 81 17:08:33 -2930.069740 0.0218 MDMin: 82 17:08:33 -2930.069740 0.0236 MDMin: 83 17:08:34 -2930.069740 0.0255 MDMin: 84 17:08:34 -2930.069740 0.0266 MDMin: 85 17:08:34 -2930.069740 0.0275 MDMin: 86 17:08:35 -2930.069740 0.0287 MDMin: 87 17:08:35 -2930.069740 0.0303 MDMin: 88 17:08:35 -2930.069740 0.0323 MDMin: 89 17:08:36 -2930.069739 0.0369 MDMin: 90 17:08:36 -2930.069739 0.0401 MDMin: 91 17:08:36 -2930.069739 0.0419 MDMin: 92 17:08:37 -2930.069739 0.0442 MDMin: 93 17:08:37 -2930.069739 0.0467 MDMin: 94 17:08:37 -2930.069739 0.0487 MDMin: 95 17:08:37 -2930.069739 0.0492 MDMin: 96 17:08:38 -2930.069739 0.0489 MDMin: 97 17:08:38 -2930.069739 0.0483 MDMin: 98 17:08:38 -2930.069739 0.0470 MDMin: 99 17:08:39 -2930.069739 0.0443 MDMin: 100 17:08:39 -2930.069739 0.0404 MDMin: 101 17:08:39 -2930.069739 0.0374 MDMin: 102 17:08:39 -2930.069739 0.0361 MDMin: 103 17:08:40 -2930.069739 0.0336 MDMin: 104 17:08:40 -2930.069739 0.0299 MDMin: 105 17:08:40 -2930.069738 0.0250 MDMin: 106 17:08:41 -2930.069738 0.0201 MDMin: 107 17:08:41 -2930.069738 0.0186 MDMin: 108 17:08:41 -2930.069738 0.0180 MDMin: 109 17:08:42 -2930.069738 0.0167 MDMin: 110 17:08:42 -2930.069738 0.0150 MDMin: 111 17:08:42 -2930.069738 0.0129 MDMin: 112 17:08:42 -2930.069738 0.0110 MDMin: 113 17:08:43 -2930.069738 0.0101 MDMin: 114 17:08:43 -2930.069738 0.0096 MDMin: 115 17:08:43 -2930.069738 0.0088 MDMin: 116 17:08:44 -2930.069738 0.0078 MDMin: 117 17:08:44 -2930.069738 0.0067 MDMin: 118 17:08:44 -2930.069738 0.0055 MDMin: 119 17:08:44 -2930.069738 0.0132 MDMin: 120 17:08:45 -2930.069738 0.0045 MDMin: 121 17:08:45 -2930.069738 0.0043 MDMin: 122 17:08:45 -2930.069737 0.0039 MDMin: 123 17:08:46 -2930.069737 0.0035 MDMin: 124 17:08:46 -2930.069737 0.0058 MDMin: 125 17:08:46 -2930.069737 0.0097 MDMin: 126 17:08:46 -2930.069737 0.0028 MDMin: 127 17:08:47 -2930.069737 0.0027 MDMin: 128 17:08:47 -2930.069737 0.0025 MDMin: 129 17:08:47 -2930.069737 0.0024 MDMin: 130 17:08:47 -2930.069737 0.0059 MDMin: 131 17:08:48 -2930.069737 0.0093 MDMin: 132 17:08:48 -2930.069737 0.0027 MDMin: 133 17:08:48 -2930.069737 0.0021 MDMin: 134 17:08:49 -2930.069737 0.0022 MDMin: 135 17:08:49 -2930.069737 0.0036 MDMin: 136 17:08:49 -2930.069737 0.0053 MDMin: 137 17:08:49 -2930.069736 0.0035 MDMin: 138 17:08:50 -2930.069736 0.0023 MDMin: 139 17:08:50 -2930.069736 0.0023 MDMin: 140 17:08:50 -2930.069736 0.0026 MDMin: 141 17:08:51 -2930.069736 0.0044 MDMin: 142 17:08:51 -2930.069736 0.0046 MDMin: 143 17:08:51 -2930.069736 0.0025 MDMin: 144 17:08:51 -2930.069736 0.0025 MDMin: 145 17:08:52 -2930.069736 0.0026 MDMin: 146 17:08:52 -2930.069736 0.0032 MDMin: 147 17:08:52 -2930.069736 0.0050 MDMin: 148 17:08:53 -2930.069736 0.0027 MDMin: 149 17:08:53 -2930.069736 0.0027 MDMin: 150 17:08:53 -2930.069736 0.0028 MDMin: 151 17:08:53 -2930.069736 0.0028 MDMin: 152 17:08:54 -2930.069735 0.0039 MDMin: 153 17:08:54 -2930.069735 0.0040 MDMin: 154 17:08:54 -2930.069735 0.0029 MDMin: 155 17:08:54 -2930.069735 0.0030 MDMin: 156 17:08:55 -2930.069735 0.0030 MDMin: 157 17:08:55 -2930.069735 0.0031 MDMin: 158 17:08:55 -2930.069735 0.0045 MDMin: 159 17:08:56 -2930.069735 0.0031 MDMin: 160 17:08:56 -2930.069735 0.0031 MDMin: 161 17:08:56 -2930.069735 0.0032 MDMin: 162 17:08:56 -2930.069735 0.0032 MDMin: 163 17:08:57 -2930.069735 0.0033 MDMin: 164 17:08:57 -2930.069735 0.0041 MDMin: 165 17:08:57 -2930.069734 0.0033 MDMin: 166 17:08:58 -2930.069734 0.0033 MDMin: 167 17:08:58 -2930.069734 0.0034 MDMin: 168 17:08:58 -2930.069734 0.0034 MDMin: 169 17:08:58 -2930.069734 0.0038 MDMin: 170 17:08:59 -2930.069734 0.0035 MDMin: 171 17:08:59 -2930.069734 0.0035 MDMin: 172 17:08:59 -2930.069734 0.0035 MDMin: 173 17:09:00 -2930.069734 0.0035 MDMin: 174 17:09:00 -2930.069734 0.0035 MDMin: 175 17:09:00 -2930.069734 0.0036 MDMin: 176 17:09:00 -2930.069733 0.0038 MDMin: 177 17:09:01 -2930.069733 0.0036 MDMin: 178 17:09:01 -2930.069733 0.0036 MDMin: 179 17:09:01 -2930.069733 0.0036 MDMin: 180 17:09:01 -2930.069733 0.0036 MDMin: 181 17:09:02 -2930.069733 0.0036 MDMin: 182 17:09:02 -2930.069733 0.0037 MDMin: 183 17:09:02 -2930.069733 0.0037 MDMin: 184 17:09:03 -2930.069733 0.0037 MDMin: 185 17:09:03 -2930.069733 0.0037 MDMin: 186 17:09:03 -2930.069733 0.0037 MDMin: 187 17:09:04 -2930.069732 0.0037 MDMin: 188 17:09:04 -2930.069732 0.0046 MDMin: 189 17:09:04 -2930.069732 0.0038 MDMin: 190 17:09:04 -2930.069732 0.0038 MDMin: 191 17:09:05 -2930.069732 0.0038 MDMin: 192 17:09:05 -2930.069732 0.0039 MDMin: 193 17:09:05 -2930.069732 0.0040 MDMin: 194 17:09:05 -2930.069732 0.0041 MDMin: 195 17:09:06 -2930.069732 0.0041 MDMin: 196 17:09:06 -2930.069732 0.0041 MDMin: 197 17:09:06 -2930.069731 0.0042 MDMin: 198 17:09:07 -2930.069731 0.0042 MDMin: 199 17:09:07 -2930.069731 0.0043 MDMin: 200 17:09:07 -2930.069731 0.0043 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.069851 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6431534174030276 Migration Energy: 0.08571612512059801 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0919057578923912, 1.6615969582817343] [6, 0.08739513013142641, 1.6490537070965274] [7, 0.08571612512059801, 1.6431534174030276] [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: [0.0919057578923912, 0.08739513013142641] Fitting Results: (array([0.08119921, 1.33831813]), 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: [0.08739513013142641, 0.08571612512059801] Fitting Results: (array([0.08286049, 0.97948129]), 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: [0.0919057578923912, 0.08739513013142641, 0.08571612512059801] Fitting Results: (array([0.08194396, 1.23416071]), array([1.07046086e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.6615969582817343, 1.6490537070965274] Fitting Results: (array([1.63182397, 3.72162398]), 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: [1.6490537070965274, 1.6431534174030276] Fitting Results: (array([1.63311828, 3.44205246]), 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: [1.6615969582817343, 1.6490537070965274, 1.6431534174030276] Fitting Results: (array([1.6324042 , 3.64047443]), array([6.49774378e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.0828604945510001, 0.0009165331332868926] Vacancy Formation Energy: [1.6331182790266814, 0.000714075387272306] 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" 0.0828604945510001 "source-unit" "eV" "source-std-uncert-value" 0.0009165331332868926 } "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" 2.850998893380165 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998893380165 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998893380165 "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" [ "Fe" ] } } { "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" 1.6331182790266814 "source-unit" "eV" "source-std-uncert-value" 0.000714075387272306 } "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" 2.850998893380165 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998893380165 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998893380165 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.559996264723278 "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" 2.850998893380165 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850998893380165 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850998893380165 "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" [ "Fe" ] } } ]