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 Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 bcc [2.850998885929584] 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 19:43:21 -1063.480756 1.1344 MDMin: 1 19:43:33 -1063.632830 0.7692 MDMin: 2 19:43:43 -1063.816808 0.2776 MDMin: 3 19:43:54 -1063.899129 0.1283 MDMin: 4 19:44:03 -1063.932517 0.1455 MDMin: 5 19:44:12 -1063.948155 0.0649 MDMin: 6 19:44:23 -1063.953905 0.0579 MDMin: 7 19:44:33 -1063.959368 0.0500 MDMin: 8 19:44:42 -1063.962646 0.0448 MDMin: 9 19:44:50 -1063.962737 0.0715 MDMin: 10 19:44:58 -1063.963841 0.0486 MDMin: 11 19:45:10 -1063.964897 0.0465 MDMin: 12 19:45:19 -1063.965219 0.0481 MDMin: 13 19:45:29 -1063.965520 0.0509 MDMin: 14 19:45:38 -1063.965721 0.0553 MDMin: 15 19:45:49 -1063.965679 0.0599 MDMin: 16 19:45:58 -1063.965360 0.0628 MDMin: 17 19:46:08 -1063.965954 0.0634 MDMin: 18 19:46:17 -1063.965974 0.0638 MDMin: 19 19:46:25 -1063.965992 0.0657 MDMin: 20 19:46:32 -1063.966002 0.0680 MDMin: 21 19:46:41 -1063.965973 0.0682 MDMin: 22 19:46:48 -1063.965864 0.0663 MDMin: 23 19:46:56 -1063.966015 0.0655 MDMin: 24 19:47:04 -1063.966026 0.0632 MDMin: 25 19:47:10 -1063.966027 0.0593 MDMin: 26 19:47:18 -1063.966023 0.0539 MDMin: 27 19:47:27 -1063.966028 0.0493 MDMin: 28 19:47:34 -1063.966037 0.0463 MDMin: 29 19:47:43 -1063.966038 0.0422 MDMin: 30 19:47:50 -1063.966039 0.0364 MDMin: 31 19:47:56 -1063.966039 0.0299 MDMin: 32 19:48:03 -1063.966039 0.0281 MDMin: 33 19:48:11 -1063.966040 0.0277 MDMin: 34 19:48:19 -1063.966040 0.0268 MDMin: 35 19:48:27 -1063.966040 0.0252 MDMin: 36 19:48:32 -1063.966040 0.0227 MDMin: 37 19:48:39 -1063.966040 0.0206 MDMin: 38 19:48:47 -1063.966040 0.0202 MDMin: 39 19:48:55 -1063.966040 0.0192 MDMin: 40 19:49:01 -1063.966040 0.0182 MDMin: 41 19:49:09 -1063.966040 0.0170 MDMin: 42 19:49:18 -1063.966040 0.0157 MDMin: 43 19:49:24 -1063.966040 0.0146 MDMin: 44 19:49:30 -1063.966040 0.0139 MDMin: 45 19:49:37 -1063.966040 0.0132 MDMin: 46 19:49:45 -1063.966040 0.0124 MDMin: 47 19:49:51 -1063.966040 0.0115 MDMin: 48 19:49:58 -1063.966040 0.0107 MDMin: 49 19:50:05 -1063.966040 0.0103 MDMin: 50 19:50:11 -1063.966040 0.0099 MDMin: 51 19:50:19 -1063.966040 0.0093 MDMin: 52 19:50:28 -1063.966040 0.0087 MDMin: 53 19:50:33 -1063.966040 0.0083 MDMin: 54 19:50:41 -1063.966040 0.0083 MDMin: 55 19:50:45 -1063.966040 0.0083 MDMin: 56 19:50:53 -1063.966040 0.0083 MDMin: 57 19:50:59 -1063.966040 0.0083 MDMin: 58 19:51:04 -1063.966040 0.0083 MDMin: 59 19:51:10 -1063.966040 0.0084 MDMin: 60 19:51:16 -1063.966040 0.0084 MDMin: 61 19:51:21 -1063.966040 0.0084 MDMin: 62 19:51:25 -1063.966040 0.0085 MDMin: 63 19:51:29 -1063.966040 0.0086 MDMin: 64 19:51:34 -1063.966040 0.0087 MDMin: 65 19:51:39 -1063.966040 0.0087 MDMin: 66 19:51:42 -1063.966040 0.0088 MDMin: 67 19:51:47 -1063.966040 0.0089 MDMin: 68 19:51:51 -1063.966040 0.0091 MDMin: 69 19:51:55 -1063.966040 0.0093 MDMin: 70 19:51:59 -1063.966040 0.0095 MDMin: 71 19:52:03 -1063.966040 0.0097 MDMin: 72 19:52:06 -1063.966040 0.0099 MDMin: 73 19:52:10 -1063.966040 0.0101 MDMin: 74 19:52:13 -1063.966040 0.0105 MDMin: 75 19:52:16 -1063.966040 0.0109 MDMin: 76 19:52:21 -1063.966040 0.0112 MDMin: 77 19:52:25 -1063.966040 0.0115 MDMin: 78 19:52:30 -1063.966040 0.0119 MDMin: 79 19:52:33 -1063.966040 0.0124 MDMin: 80 19:52:37 -1063.966040 0.0130 MDMin: 81 19:52:41 -1063.966040 0.0137 MDMin: 82 19:52:44 -1063.966040 0.0143 MDMin: 83 19:52:46 -1063.966040 0.0149 MDMin: 84 19:52:48 -1063.966040 0.0156 MDMin: 85 19:52:51 -1063.966040 0.0165 MDMin: 86 19:52:54 -1063.966040 0.0176 MDMin: 87 19:52:57 -1063.966040 0.0187 MDMin: 88 19:53:00 -1063.966040 0.0198 MDMin: 89 19:53:03 -1063.966040 0.0209 MDMin: 90 19:53:06 -1063.966040 0.0222 MDMin: 91 19:53:09 -1063.966040 0.0237 MDMin: 92 19:53:13 -1063.966040 0.0255 MDMin: 93 19:53:16 -1063.966040 0.0271 MDMin: 94 19:53:19 -1063.966040 0.0288 MDMin: 95 19:53:22 -1063.966040 0.0305 MDMin: 96 19:53:26 -1063.966040 0.0324 MDMin: 97 19:53:30 -1063.966040 0.0344 MDMin: 98 19:53:33 -1063.966040 0.0363 MDMin: 99 19:53:37 -1063.966040 0.0379 MDMin: 100 19:53:41 -1063.966040 0.0402 MDMin: 101 19:53:44 -1063.966040 0.0434 MDMin: 102 19:53:47 -1063.966040 0.0464 MDMin: 103 19:53:51 -1063.966040 0.0488 MDMin: 104 19:53:54 -1063.966040 0.0505 MDMin: 105 19:53:58 -1063.966040 0.0512 MDMin: 106 19:54:02 -1063.966040 0.0511 MDMin: 107 19:54:04 -1063.966040 0.0501 MDMin: 108 19:54:08 -1063.966040 0.0484 MDMin: 109 19:54:12 -1063.966040 0.0460 MDMin: 110 19:54:15 -1063.966040 0.0434 MDMin: 111 19:54:18 -1063.966040 0.0407 MDMin: 112 19:54:21 -1063.966040 0.0376 MDMin: 113 19:54:24 -1063.966040 0.0342 MDMin: 114 19:54:28 -1063.966040 0.0310 MDMin: 115 19:54:30 -1063.966040 0.0284 MDMin: 116 19:54:32 -1063.966040 0.0260 MDMin: 117 19:54:36 -1063.966040 0.0234 MDMin: 118 19:54:39 -1063.966040 0.0208 MDMin: 119 19:54:43 -1063.966040 0.0186 MDMin: 120 19:54:46 -1063.966040 0.0169 MDMin: 121 19:54:47 -1063.966040 0.0154 MDMin: 122 19:54:50 -1063.966040 0.0138 MDMin: 123 19:54:53 -1063.966040 0.0122 MDMin: 124 19:54:55 -1063.966041 0.0109 MDMin: 125 19:54:58 -1063.966041 0.0100 MDMin: 126 19:55:01 -1063.966041 0.0092 MDMin: 127 19:55:04 -1063.966041 0.0083 MDMin: 128 19:55:06 -1063.966041 0.0075 MDMin: 129 19:55:09 -1063.966041 0.0067 MDMin: 130 19:55:11 -1063.966041 0.0062 MDMin: 131 19:55:15 -1063.966041 0.0058 MDMin: 132 19:55:17 -1063.966041 0.0054 MDMin: 133 19:55:20 -1063.966041 0.0049 MDMin: 134 19:55:23 -1063.966041 0.0053 MDMin: 135 19:55:25 -1063.966041 0.0052 MDMin: 136 19:55:28 -1063.966041 0.0040 MDMin: 137 19:55:31 -1063.966041 0.0038 MDMin: 138 19:55:34 -1063.966041 0.0035 MDMin: 139 19:55:38 -1063.966041 0.0044 MDMin: 140 19:55:41 -1063.966041 0.0053 MDMin: 141 19:55:44 -1063.966041 0.0033 MDMin: 142 19:55:47 -1063.966041 0.0032 MDMin: 143 19:55:49 -1063.966041 0.0032 MDMin: 144 19:55:52 -1063.966041 0.0036 MDMin: 145 19:55:54 -1063.966041 0.0050 MDMin: 146 19:55:58 -1063.966041 0.0037 MDMin: 147 19:56:01 -1063.966041 0.0033 MDMin: 148 19:56:04 -1063.966041 0.0034 MDMin: 149 19:56:06 -1063.966041 0.0034 MDMin: 150 19:56:09 -1063.966041 0.0042 MDMin: 151 19:56:11 -1063.966041 0.0043 MDMin: 152 19:56:14 -1063.966041 0.0034 MDMin: 153 19:56:16 -1063.966041 0.0035 MDMin: 154 19:56:18 -1063.966041 0.0035 MDMin: 155 19:56:20 -1063.966041 0.0035 MDMin: 156 19:56:22 -1063.966041 0.0045 MDMin: 157 19:56:25 -1063.966041 0.0035 MDMin: 158 19:56:28 -1063.966042 0.0035 MDMin: 159 19:56:31 -1063.966042 0.0035 MDMin: 160 19:56:35 -1063.966042 0.0036 MDMin: 161 19:56:38 -1063.966042 0.0040 MDMin: 162 19:56:40 -1063.966042 0.0036 MDMin: 163 19:56:43 -1063.966042 0.0036 MDMin: 164 19:56:46 -1063.966042 0.0036 MDMin: 165 19:56:49 -1063.966042 0.0036 MDMin: 166 19:56:52 -1063.966042 0.0036 MDMin: 167 19:56:55 -1063.966042 0.0039 MDMin: 168 19:56:58 -1063.966042 0.0036 MDMin: 169 19:57:00 -1063.966042 0.0036 MDMin: 170 19:57:02 -1063.966042 0.0036 MDMin: 171 19:57:05 -1063.966042 0.0036 MDMin: 172 19:57:08 -1063.966043 0.0037 MDMin: 173 19:57:11 -1063.966043 0.0036 MDMin: 174 19:57:14 -1063.966043 0.0036 MDMin: 175 19:57:16 -1063.966043 0.0036 MDMin: 176 19:57:19 -1063.966043 0.0035 MDMin: 177 19:57:22 -1063.966043 0.0035 MDMin: 178 19:57:26 -1063.966043 0.0036 MDMin: 179 19:57:29 -1063.966043 0.0035 MDMin: 180 19:57:31 -1063.966043 0.0035 MDMin: 181 19:57:34 -1063.966043 0.0035 MDMin: 182 19:57:38 -1063.966044 0.0035 MDMin: 183 19:57:41 -1063.966044 0.0034 MDMin: 184 19:57:44 -1063.966044 0.0034 MDMin: 185 19:57:47 -1063.966044 0.0034 MDMin: 186 19:57:50 -1063.966044 0.0034 MDMin: 187 19:57:53 -1063.966044 0.0034 MDMin: 188 19:57:55 -1063.966045 0.0033 MDMin: 189 19:57:57 -1063.966045 0.0034 MDMin: 190 19:57:59 -1063.966045 0.0033 MDMin: 191 19:58:01 -1063.966045 0.0033 MDMin: 192 19:58:05 -1063.966045 0.0033 MDMin: 193 19:58:08 -1063.966045 0.0032 MDMin: 194 19:58:10 -1063.966046 0.0032 MDMin: 195 19:58:14 -1063.966046 0.0033 MDMin: 196 19:58:17 -1063.966046 0.0033 MDMin: 197 19:58:20 -1063.966046 0.0033 MDMin: 198 19:58:22 -1063.966046 0.0033 MDMin: 199 19:58:24 -1063.966047 0.0033 MDMin: 200 19:58:28 -1063.966047 0.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1063.966112 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6615969083743494 Migration Energy: 0.09182570491543629 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:58:54 -1842.454060 1.1343 MDMin: 1 19:58:57 -1842.606731 0.7684 MDMin: 2 19:59:00 -1842.790850 0.2787 MDMin: 3 19:59:04 -1842.873125 0.1286 MDMin: 4 19:59:08 -1842.906524 0.1472 MDMin: 5 19:59:10 -1842.922644 0.0660 MDMin: 6 19:59:14 -1842.928770 0.0587 MDMin: 7 19:59:18 -1842.934713 0.0506 MDMin: 8 19:59:21 -1842.938527 0.0456 MDMin: 9 19:59:25 -1842.938598 0.0789 MDMin: 10 19:59:28 -1842.939948 0.0535 MDMin: 11 19:59:32 -1842.941245 0.0475 MDMin: 12 19:59:35 -1842.941654 0.0491 MDMin: 13 19:59:38 -1842.942048 0.0519 MDMin: 14 19:59:41 -1842.942322 0.0560 MDMin: 15 19:59:45 -1842.942282 0.0606 MDMin: 16 19:59:49 -1842.942005 0.0630 MDMin: 17 19:59:52 -1842.942643 0.0635 MDMin: 18 19:59:55 -1842.942669 0.0652 MDMin: 19 19:59:59 -1842.942697 0.0678 MDMin: 20 20:00:01 -1842.942720 0.0696 MDMin: 21 20:00:04 -1842.942737 0.0686 MDMin: 22 20:00:09 -1842.942745 0.0634 MDMin: 23 20:00:12 -1842.942748 0.0615 MDMin: 24 20:00:15 -1842.942749 0.0588 MDMin: 25 20:00:18 -1842.942751 0.0539 MDMin: 26 20:00:22 -1842.942753 0.0465 MDMin: 27 20:00:26 -1842.942754 0.0381 MDMin: 28 20:00:29 -1842.942755 0.0353 MDMin: 29 20:00:32 -1842.942755 0.0328 MDMin: 30 20:00:35 -1842.942755 0.0288 MDMin: 31 20:00:38 -1842.942756 0.0262 MDMin: 32 20:00:42 -1842.942756 0.0238 MDMin: 33 20:00:46 -1842.942756 0.0220 MDMin: 34 20:00:48 -1842.942756 0.0218 MDMin: 35 20:00:51 -1842.942756 0.0210 MDMin: 36 20:00:54 -1842.942756 0.0200 MDMin: 37 20:00:57 -1842.942756 0.0186 MDMin: 38 20:01:00 -1842.942756 0.0169 MDMin: 39 20:01:04 -1842.942756 0.0154 MDMin: 40 20:01:07 -1842.942756 0.0149 MDMin: 41 20:01:11 -1842.942756 0.0141 MDMin: 42 20:01:15 -1842.942756 0.0130 MDMin: 43 20:01:19 -1842.942756 0.0117 MDMin: 44 20:01:24 -1842.942756 0.0106 MDMin: 45 20:01:27 -1842.942756 0.0102 MDMin: 46 20:01:32 -1842.942756 0.0098 MDMin: 47 20:01:33 -1842.942756 0.0094 MDMin: 48 20:01:35 -1842.942755 0.0087 MDMin: 49 20:01:38 -1842.942755 0.0086 MDMin: 50 20:01:41 -1842.942755 0.0086 MDMin: 51 20:01:43 -1842.942755 0.0086 MDMin: 52 20:01:45 -1842.942755 0.0086 MDMin: 53 20:01:48 -1842.942755 0.0087 MDMin: 54 20:01:51 -1842.942755 0.0087 MDMin: 55 20:01:54 -1842.942755 0.0088 MDMin: 56 20:01:58 -1842.942755 0.0089 MDMin: 57 20:02:02 -1842.942755 0.0089 MDMin: 58 20:02:05 -1842.942755 0.0090 MDMin: 59 20:02:08 -1842.942755 0.0091 MDMin: 60 20:02:10 -1842.942755 0.0092 MDMin: 61 20:02:13 -1842.942754 0.0094 MDMin: 62 20:02:15 -1842.942754 0.0096 MDMin: 63 20:02:19 -1842.942754 0.0100 MDMin: 64 20:02:22 -1842.942754 0.0102 MDMin: 65 20:02:26 -1842.942754 0.0103 MDMin: 66 20:02:29 -1842.942754 0.0105 MDMin: 67 20:02:32 -1842.942754 0.0107 MDMin: 68 20:02:35 -1842.942754 0.0111 MDMin: 69 20:02:39 -1842.942754 0.0115 MDMin: 70 20:02:41 -1842.942754 0.0119 MDMin: 71 20:02:44 -1842.942754 0.0122 MDMin: 72 20:02:47 -1842.942754 0.0125 MDMin: 73 20:02:50 -1842.942754 0.0130 MDMin: 74 20:02:53 -1842.942754 0.0137 MDMin: 75 20:02:55 -1842.942754 0.0144 MDMin: 76 20:02:58 -1842.942754 0.0150 MDMin: 77 20:03:00 -1842.942753 0.0155 MDMin: 78 20:03:02 -1842.942753 0.0162 MDMin: 79 20:03:04 -1842.942753 0.0170 MDMin: 80 20:03:06 -1842.942753 0.0181 MDMin: 81 20:03:09 -1842.942753 0.0193 MDMin: 82 20:03:12 -1842.942753 0.0203 MDMin: 83 20:03:14 -1842.942753 0.0212 MDMin: 84 20:03:16 -1842.942753 0.0224 MDMin: 85 20:03:19 -1842.942753 0.0238 MDMin: 86 20:03:21 -1842.942753 0.0255 MDMin: 87 20:03:24 -1842.942753 0.0271 MDMin: 88 20:03:26 -1842.942753 0.0287 MDMin: 89 20:03:29 -1842.942753 0.0300 MDMin: 90 20:03:32 -1842.942753 0.0316 MDMin: 91 20:03:34 -1842.942753 0.0332 MDMin: 92 20:03:37 -1842.942753 0.0350 MDMin: 93 20:03:39 -1842.942753 0.0386 MDMin: 94 20:03:41 -1842.942753 0.0417 MDMin: 95 20:03:44 -1842.942753 0.0443 MDMin: 96 20:03:47 -1842.942753 0.0469 MDMin: 97 20:03:49 -1842.942753 0.0490 MDMin: 98 20:03:51 -1842.942753 0.0503 MDMin: 99 20:03:54 -1842.942752 0.0505 MDMin: 100 20:03:55 -1842.942752 0.0502 MDMin: 101 20:03:57 -1842.942752 0.0491 MDMin: 102 20:03:59 -1842.942752 0.0472 MDMin: 103 20:04:00 -1842.942752 0.0445 MDMin: 104 20:04:02 -1842.942752 0.0419 MDMin: 105 20:04:03 -1842.942752 0.0395 MDMin: 106 20:04:05 -1842.942752 0.0368 MDMin: 107 20:04:07 -1842.942752 0.0334 MDMin: 108 20:04:09 -1842.942752 0.0300 MDMin: 109 20:04:12 -1842.942752 0.0274 MDMin: 110 20:04:14 -1842.942752 0.0254 MDMin: 111 20:04:16 -1842.942752 0.0231 MDMin: 112 20:04:18 -1842.942752 0.0205 MDMin: 113 20:04:20 -1842.942752 0.0179 MDMin: 114 20:04:23 -1842.942752 0.0162 MDMin: 115 20:04:25 -1842.942752 0.0151 MDMin: 116 20:04:27 -1842.942752 0.0137 MDMin: 117 20:04:29 -1842.942752 0.0121 MDMin: 118 20:04:31 -1842.942752 0.0105 MDMin: 119 20:04:34 -1842.942752 0.0093 MDMin: 120 20:04:36 -1842.942752 0.0088 MDMin: 121 20:04:38 -1842.942752 0.0081 MDMin: 122 20:04:39 -1842.942752 0.0073 MDMin: 123 20:04:41 -1842.942751 0.0064 MDMin: 124 20:04:45 -1842.942751 0.0086 MDMin: 125 20:04:47 -1842.942751 0.0053 MDMin: 126 20:04:49 -1842.942751 0.0050 MDMin: 127 20:04:52 -1842.942751 0.0046 MDMin: 128 20:04:54 -1842.942751 0.0042 MDMin: 129 20:04:56 -1842.942751 0.0056 MDMin: 130 20:04:59 -1842.942751 0.0080 MDMin: 131 20:05:02 -1842.942751 0.0034 MDMin: 132 20:05:03 -1842.942751 0.0032 MDMin: 133 20:05:06 -1842.942751 0.0030 MDMin: 134 20:05:08 -1842.942751 0.0034 MDMin: 135 20:05:11 -1842.942751 0.0071 MDMin: 136 20:05:13 -1842.942751 0.0054 MDMin: 137 20:05:15 -1842.942751 0.0026 MDMin: 138 20:05:18 -1842.942751 0.0026 MDMin: 139 20:05:21 -1842.942751 0.0026 MDMin: 140 20:05:23 -1842.942751 0.0027 MDMin: 141 20:05:26 -1842.942751 0.0059 MDMin: 142 20:05:29 -1842.942750 0.0080 MDMin: 143 20:05:31 -1842.942750 0.0028 MDMin: 144 20:05:33 -1842.942750 0.0029 MDMin: 145 20:05:36 -1842.942750 0.0029 MDMin: 146 20:05:39 -1842.942750 0.0032 MDMin: 147 20:05:40 -1842.942750 0.0053 MDMin: 148 20:05:44 -1842.942750 0.0034 MDMin: 149 20:05:47 -1842.942750 0.0031 MDMin: 150 20:05:50 -1842.942750 0.0031 MDMin: 151 20:05:53 -1842.942750 0.0031 MDMin: 152 20:05:56 -1842.942750 0.0038 MDMin: 153 20:05:58 -1842.942750 0.0050 MDMin: 154 20:06:01 -1842.942750 0.0032 MDMin: 155 20:06:04 -1842.942750 0.0032 MDMin: 156 20:06:06 -1842.942750 0.0033 MDMin: 157 20:06:08 -1842.942750 0.0033 MDMin: 158 20:06:11 -1842.942750 0.0047 MDMin: 159 20:06:13 -1842.942750 0.0034 MDMin: 160 20:06:15 -1842.942750 0.0034 MDMin: 161 20:06:17 -1842.942749 0.0034 MDMin: 162 20:06:20 -1842.942749 0.0034 MDMin: 163 20:06:23 -1842.942749 0.0035 MDMin: 164 20:06:25 -1842.942749 0.0049 MDMin: 165 20:06:28 -1842.942749 0.0035 MDMin: 166 20:06:31 -1842.942749 0.0035 MDMin: 167 20:06:34 -1842.942749 0.0035 MDMin: 168 20:06:36 -1842.942749 0.0036 MDMin: 169 20:06:38 -1842.942749 0.0036 MDMin: 170 20:06:39 -1842.942749 0.0039 MDMin: 171 20:06:42 -1842.942749 0.0036 MDMin: 172 20:06:44 -1842.942749 0.0036 MDMin: 173 20:06:46 -1842.942749 0.0036 MDMin: 174 20:06:49 -1842.942749 0.0036 MDMin: 175 20:06:52 -1842.942749 0.0037 MDMin: 176 20:06:54 -1842.942749 0.0037 MDMin: 177 20:06:56 -1842.942749 0.0036 MDMin: 178 20:06:59 -1842.942749 0.0036 MDMin: 179 20:07:01 -1842.942748 0.0036 MDMin: 180 20:07:03 -1842.942748 0.0037 MDMin: 181 20:07:05 -1842.942748 0.0036 MDMin: 182 20:07:08 -1842.942748 0.0036 MDMin: 183 20:07:10 -1842.942748 0.0061 MDMin: 184 20:07:12 -1842.942748 0.0037 MDMin: 185 20:07:14 -1842.942748 0.0036 MDMin: 186 20:07:17 -1842.942748 0.0036 MDMin: 187 20:07:20 -1842.942748 0.0036 MDMin: 188 20:07:23 -1842.942748 0.0036 MDMin: 189 20:07:26 -1842.942748 0.0037 MDMin: 190 20:07:28 -1842.942748 0.0037 MDMin: 191 20:07:31 -1842.942748 0.0037 MDMin: 192 20:07:34 -1842.942748 0.0038 MDMin: 193 20:07:37 -1842.942748 0.0038 MDMin: 194 20:07:41 -1842.942748 0.0038 MDMin: 195 20:07:44 -1842.942748 0.0039 MDMin: 196 20:07:47 -1842.942748 0.0039 MDMin: 197 20:07:49 -1842.942748 0.0039 MDMin: 198 20:07:51 -1842.942748 0.0040 MDMin: 199 20:07:54 -1842.942748 0.0040 MDMin: 200 20:07:56 -1842.942748 0.0041 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1842.942858 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6490536570502172 Migration Energy: 0.08728303726798003 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 20:08:18 -2929.578723 1.1351 MDMin: 1 20:08:21 -2929.731746 0.7686 MDMin: 2 20:08:23 -2929.916210 0.2800 MDMin: 3 20:08:25 -2929.998779 0.1289 MDMin: 4 20:08:27 -2930.032439 0.1486 MDMin: 5 20:08:30 -2930.048604 0.0661 MDMin: 6 20:08:34 -2930.054734 0.0589 MDMin: 7 20:08:37 -2930.060756 0.0509 MDMin: 8 20:08:40 -2930.064832 0.0459 MDMin: 9 20:08:42 -2930.064996 0.0822 MDMin: 10 20:08:45 -2930.066663 0.0501 MDMin: 11 20:08:48 -2930.067859 0.0480 MDMin: 12 20:08:51 -2930.068326 0.0496 MDMin: 13 20:08:54 -2930.068765 0.0523 MDMin: 14 20:08:56 -2930.069070 0.0561 MDMin: 15 20:08:58 -2930.069025 0.0601 MDMin: 16 20:09:00 -2930.069110 0.0622 MDMin: 17 20:09:02 -2930.069513 0.0631 MDMin: 18 20:09:03 -2930.069567 0.0648 MDMin: 19 20:09:07 -2930.069612 0.0676 MDMin: 20 20:09:09 -2930.069629 0.0697 MDMin: 21 20:09:12 -2930.069499 0.0694 MDMin: 22 20:09:13 -2930.069335 0.0674 MDMin: 23 20:09:16 -2930.069687 0.0665 MDMin: 24 20:09:19 -2930.069709 0.0639 MDMin: 25 20:09:22 -2930.069711 0.0592 MDMin: 26 20:09:25 -2930.069687 0.0521 MDMin: 27 20:09:28 -2930.069648 0.0455 MDMin: 28 20:09:30 -2930.069736 0.0431 MDMin: 29 20:09:34 -2930.069738 0.0387 MDMin: 30 20:09:38 -2930.069740 0.0324 MDMin: 31 20:09:40 -2930.069740 0.0261 MDMin: 32 20:09:42 -2930.069734 0.0266 MDMin: 33 20:09:45 -2930.069741 0.0232 MDMin: 34 20:09:48 -2930.069743 0.0220 MDMin: 35 20:09:51 -2930.069743 0.0211 MDMin: 36 20:09:54 -2930.069744 0.0199 MDMin: 37 20:09:56 -2930.069744 0.0183 MDMin: 38 20:10:00 -2930.069744 0.0166 MDMin: 39 20:10:04 -2930.069744 0.0157 MDMin: 40 20:10:07 -2930.069744 0.0151 MDMin: 41 20:10:10 -2930.069744 0.0142 MDMin: 42 20:10:13 -2930.069744 0.0130 MDMin: 43 20:10:16 -2930.069744 0.0116 MDMin: 44 20:10:19 -2930.069744 0.0106 MDMin: 45 20:10:23 -2930.069744 0.0103 MDMin: 46 20:10:25 -2930.069744 0.0098 MDMin: 47 20:10:26 -2930.069743 0.0091 MDMin: 48 20:10:28 -2930.069743 0.0089 MDMin: 49 20:10:31 -2930.069743 0.0089 MDMin: 50 20:10:34 -2930.069743 0.0089 MDMin: 51 20:10:38 -2930.069743 0.0089 MDMin: 52 20:10:41 -2930.069743 0.0090 MDMin: 53 20:10:44 -2930.069743 0.0090 MDMin: 54 20:10:47 -2930.069743 0.0091 MDMin: 55 20:10:49 -2930.069742 0.0092 MDMin: 56 20:10:52 -2930.069742 0.0093 MDMin: 57 20:10:55 -2930.069742 0.0093 MDMin: 58 20:10:57 -2930.069742 0.0094 MDMin: 59 20:10:59 -2930.069742 0.0095 MDMin: 60 20:11:02 -2930.069742 0.0097 MDMin: 61 20:11:05 -2930.069742 0.0100 MDMin: 62 20:11:08 -2930.069742 0.0102 MDMin: 63 20:11:10 -2930.069742 0.0103 MDMin: 64 20:11:12 -2930.069742 0.0105 MDMin: 65 20:11:14 -2930.069741 0.0107 MDMin: 66 20:11:18 -2930.069741 0.0110 MDMin: 67 20:11:20 -2930.069741 0.0113 MDMin: 68 20:11:22 -2930.069741 0.0117 MDMin: 69 20:11:23 -2930.069741 0.0120 MDMin: 70 20:11:26 -2930.069741 0.0122 MDMin: 71 20:11:28 -2930.069741 0.0126 MDMin: 72 20:11:32 -2930.069741 0.0130 MDMin: 73 20:11:35 -2930.069741 0.0136 MDMin: 74 20:11:37 -2930.069741 0.0142 MDMin: 75 20:11:40 -2930.069741 0.0147 MDMin: 76 20:11:44 -2930.069741 0.0151 MDMin: 77 20:11:47 -2930.069740 0.0157 MDMin: 78 20:11:50 -2930.069740 0.0165 MDMin: 79 20:11:53 -2930.069740 0.0174 MDMin: 80 20:11:55 -2930.069740 0.0184 MDMin: 81 20:11:58 -2930.069740 0.0192 MDMin: 82 20:12:01 -2930.069740 0.0199 MDMin: 83 20:12:04 -2930.069740 0.0209 MDMin: 84 20:12:07 -2930.069740 0.0221 MDMin: 85 20:12:10 -2930.069740 0.0235 MDMin: 86 20:12:13 -2930.069740 0.0248 MDMin: 87 20:12:15 -2930.069740 0.0260 MDMin: 88 20:12:18 -2930.069740 0.0271 MDMin: 89 20:12:21 -2930.069740 0.0285 MDMin: 90 20:12:24 -2930.069740 0.0300 MDMin: 91 20:12:27 -2930.069740 0.0315 MDMin: 92 20:12:30 -2930.069740 0.0338 MDMin: 93 20:12:33 -2930.069739 0.0366 MDMin: 94 20:12:35 -2930.069739 0.0394 MDMin: 95 20:12:38 -2930.069739 0.0423 MDMin: 96 20:12:41 -2930.069739 0.0451 MDMin: 97 20:12:44 -2930.069739 0.0472 MDMin: 98 20:12:47 -2930.069739 0.0485 MDMin: 99 20:12:50 -2930.069739 0.0490 MDMin: 100 20:12:53 -2930.069739 0.0491 MDMin: 101 20:12:57 -2930.069739 0.0483 MDMin: 102 20:13:01 -2930.069739 0.0468 MDMin: 103 20:13:04 -2930.069739 0.0449 MDMin: 104 20:13:07 -2930.069739 0.0430 MDMin: 105 20:13:10 -2930.069739 0.0407 MDMin: 106 20:13:13 -2930.069739 0.0377 MDMin: 107 20:13:16 -2930.069739 0.0344 MDMin: 108 20:13:19 -2930.069739 0.0319 MDMin: 109 20:13:22 -2930.069739 0.0298 MDMin: 110 20:13:25 -2930.069739 0.0273 MDMin: 111 20:13:29 -2930.069739 0.0244 MDMin: 112 20:13:31 -2930.069738 0.0217 MDMin: 113 20:13:35 -2930.069738 0.0198 MDMin: 114 20:13:38 -2930.069738 0.0185 MDMin: 115 20:13:41 -2930.069738 0.0168 MDMin: 116 20:13:43 -2930.069738 0.0148 MDMin: 117 20:13:47 -2930.069738 0.0129 MDMin: 118 20:13:50 -2930.069738 0.0117 MDMin: 119 20:13:53 -2930.069738 0.0110 MDMin: 120 20:13:55 -2930.069738 0.0101 MDMin: 121 20:13:59 -2930.069738 0.0090 MDMin: 122 20:14:02 -2930.069738 0.0078 MDMin: 123 20:14:05 -2930.069738 0.0091 MDMin: 124 20:14:09 -2930.069738 0.0065 MDMin: 125 20:14:11 -2930.069738 0.0061 MDMin: 126 20:14:14 -2930.069738 0.0056 MDMin: 127 20:14:16 -2930.069738 0.0050 MDMin: 128 20:14:19 -2930.069738 0.0071 MDMin: 129 20:14:23 -2930.069738 0.0065 MDMin: 130 20:14:26 -2930.069738 0.0040 MDMin: 131 20:14:29 -2930.069737 0.0037 MDMin: 132 20:14:32 -2930.069737 0.0034 MDMin: 133 20:14:35 -2930.069737 0.0038 MDMin: 134 20:14:37 -2930.069737 0.0080 MDMin: 135 20:14:41 -2930.069737 0.0045 MDMin: 136 20:14:43 -2930.069737 0.0026 MDMin: 137 20:14:47 -2930.069737 0.0025 MDMin: 138 20:14:50 -2930.069737 0.0024 MDMin: 139 20:14:53 -2930.069737 0.0036 MDMin: 140 20:14:56 -2930.069737 0.0076 MDMin: 141 20:14:59 -2930.069737 0.0036 MDMin: 142 20:15:01 -2930.069737 0.0021 MDMin: 143 20:15:05 -2930.069737 0.0021 MDMin: 144 20:15:08 -2930.069737 0.0022 MDMin: 145 20:15:10 -2930.069737 0.0035 MDMin: 146 20:15:13 -2930.069736 0.0070 MDMin: 147 20:15:16 -2930.069736 0.0024 MDMin: 148 20:15:18 -2930.069736 0.0024 MDMin: 149 20:15:21 -2930.069736 0.0024 MDMin: 150 20:15:24 -2930.069736 0.0025 MDMin: 151 20:15:26 -2930.069736 0.0043 MDMin: 152 20:15:29 -2930.069736 0.0057 MDMin: 153 20:15:31 -2930.069736 0.0026 MDMin: 154 20:15:34 -2930.069736 0.0026 MDMin: 155 20:15:36 -2930.069736 0.0027 MDMin: 156 20:15:39 -2930.069736 0.0027 MDMin: 157 20:15:42 -2930.069736 0.0041 MDMin: 158 20:15:45 -2930.069736 0.0068 MDMin: 159 20:15:47 -2930.069736 0.0029 MDMin: 160 20:15:50 -2930.069735 0.0029 MDMin: 161 20:15:52 -2930.069735 0.0029 MDMin: 162 20:15:56 -2930.069735 0.0030 MDMin: 163 20:15:58 -2930.069735 0.0042 MDMin: 164 20:16:01 -2930.069735 0.0031 MDMin: 165 20:16:04 -2930.069735 0.0031 MDMin: 166 20:16:05 -2930.069735 0.0031 MDMin: 167 20:16:07 -2930.069735 0.0032 MDMin: 168 20:16:09 -2930.069735 0.0033 MDMin: 169 20:16:12 -2930.069735 0.0036 MDMin: 170 20:16:15 -2930.069735 0.0032 MDMin: 171 20:16:17 -2930.069735 0.0033 MDMin: 172 20:16:19 -2930.069735 0.0033 MDMin: 173 20:16:22 -2930.069734 0.0033 MDMin: 174 20:16:25 -2930.069734 0.0039 MDMin: 175 20:16:28 -2930.069734 0.0034 MDMin: 176 20:16:31 -2930.069734 0.0034 MDMin: 177 20:16:34 -2930.069734 0.0034 MDMin: 178 20:16:36 -2930.069734 0.0035 MDMin: 179 20:16:39 -2930.069734 0.0035 MDMin: 180 20:16:41 -2930.069734 0.0037 MDMin: 181 20:16:43 -2930.069734 0.0035 MDMin: 182 20:16:45 -2930.069734 0.0035 MDMin: 183 20:16:48 -2930.069734 0.0036 MDMin: 184 20:16:51 -2930.069733 0.0036 MDMin: 185 20:16:53 -2930.069733 0.0036 MDMin: 186 20:16:57 -2930.069733 0.0036 MDMin: 187 20:17:00 -2930.069733 0.0036 MDMin: 188 20:17:03 -2930.069733 0.0036 MDMin: 189 20:17:06 -2930.069733 0.0036 MDMin: 190 20:17:08 -2930.069733 0.0037 MDMin: 191 20:17:11 -2930.069733 0.0037 MDMin: 192 20:17:13 -2930.069733 0.0037 MDMin: 193 20:17:15 -2930.069733 0.0037 MDMin: 194 20:17:18 -2930.069733 0.0037 MDMin: 195 20:17:21 -2930.069733 0.0037 MDMin: 196 20:17:23 -2930.069732 0.0037 MDMin: 197 20:17:26 -2930.069732 0.0038 MDMin: 198 20:17:29 -2930.069732 0.0038 MDMin: 199 20:17:33 -2930.069732 0.0038 MDMin: 200 20:17:35 -2930.069732 0.0039 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.069817 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6431533672343903 Migration Energy: 0.08575054896255097 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.09182570491543629, 1.6615969083743494] [6, 0.08728303726798003, 1.6490536570502172] [7, 0.08575054896255097, 1.6431533672343903] [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: [0.09182570491543629, 0.08728303726798003] Fitting Results: (array([0.08104311, 1.34782447]), 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: [0.08728303726798003, 0.08575054896255097] Fitting Results: (array([0.08314411, 0.89400782]), 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: [0.09182570491543629, 0.08728303726798003, 0.08575054896255097] Fitting Results: (array([0.08198498, 1.21609784]), array([1.71213333e-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: [1.6615969083743494, 1.6490536570502172] Fitting Results: (array([1.63182392, 3.72162402]), 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: [1.6490536570502172, 1.6431533672343903] Fitting Results: (array([1.63311823, 3.44205253]), 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: [1.6615969083743494, 1.6490536570502172, 1.6431533672343903] Fitting Results: (array([1.63240415, 3.64047448]), array([6.49774238e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.08314411215961647, 0.0011591284450756384] Vacancy Formation Energy: [1.6331182286499921, 0.0007140753102841124] 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" 0.08314411215961647 "source-unit" "eV" "source-std-uncert-value" 0.0011591284450756384 } "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" 2.850998885929584 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998885929584 "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" 1.6331182286499921 "source-unit" "eV" "source-std-uncert-value" 0.0007140753102841124 } "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" 2.850998885929584 "source-unit" "angstrom" } "host-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "host-c" { "source-value" 2.850998885929584 "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" -8.55999626472327 "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" 2.850998885929584 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.850998885929584 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.850998885929584 "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" ] } } ]