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: Si TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 diamond [5.446553215384484] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 19:26:04 -1166.747761 0.8038 MDMin: 1 19:55:06 -1166.791403 0.6574 MDMin: 2 20:18:31 -1166.861704 0.3272 MDMin: 3 20:38:21 -1166.916726 0.2115 MDMin: 4 20:54:57 -1166.945927 0.1678 MDMin: 5 21:11:14 -1166.970159 0.1352 MDMin: 6 21:28:02 -1166.986473 0.1337 MDMin: 7 21:44:55 -1167.006024 0.1158 MDMin: 8 21:55:14 -1167.017975 0.1084 MDMin: 9 22:04:59 -1167.023212 0.0996 MDMin: 10 22:14:49 -1167.026838 0.0909 MDMin: 11 22:24:38 -1167.031489 0.0787 MDMin: 12 22:34:21 -1167.035636 0.0703 MDMin: 13 22:42:17 -1167.037328 0.0590 MDMin: 14 22:48:35 -1167.037959 0.0554 MDMin: 15 22:54:54 -1167.039234 0.0459 MDMin: 16 23:01:12 -1167.040572 0.0359 MDMin: 17 23:07:43 -1167.041466 0.0277 MDMin: 18 23:14:09 -1167.041874 0.0253 MDMin: 19 23:20:23 -1167.042393 0.0209 MDMin: 20 23:26:47 -1167.043034 0.0157 MDMin: 21 23:33:12 -1167.043550 0.0242 MDMin: 22 23:39:36 -1167.043714 0.0154 MDMin: 23 23:45:56 -1167.043901 0.0163 MDMin: 24 23:52:17 -1167.044158 0.0175 MDMin: 25 23:58:50 -1167.044416 0.0191 MDMin: 26 00:05:17 -1167.044542 0.0199 MDMin: 27 00:11:36 -1167.044598 0.0204 MDMin: 28 00:17:57 -1167.044713 0.0214 MDMin: 29 00:24:16 -1167.044865 0.0229 MDMin: 30 00:30:37 -1167.045025 0.0248 MDMin: 31 00:37:00 -1167.045136 0.0260 MDMin: 32 00:43:18 -1167.045158 0.0264 MDMin: 33 00:49:34 -1167.045198 0.0269 MDMin: 34 00:55:49 -1167.045246 0.0272 MDMin: 35 01:02:06 -1167.045286 0.0273 MDMin: 36 01:08:22 -1167.045301 0.0271 MDMin: 37 01:14:40 -1167.045309 0.0270 MDMin: 38 01:21:03 -1167.045324 0.0265 MDMin: 39 01:27:21 -1167.045342 0.0255 MDMin: 40 01:33:34 -1167.045359 0.0237 MDMin: 41 01:39:53 -1167.045367 0.0217 MDMin: 42 01:46:00 -1167.045368 0.0214 MDMin: 43 01:52:20 -1167.045371 0.0211 MDMin: 44 01:58:33 -1167.045372 0.0217 MDMin: 45 02:04:48 -1167.045372 0.0221 MDMin: 46 02:11:00 -1167.045371 0.0225 MDMin: 47 02:17:18 -1167.045370 0.0231 MDMin: 48 02:23:40 -1167.045367 0.0239 MDMin: 49 02:30:00 -1167.045364 0.0247 MDMin: 50 02:36:26 -1167.045362 0.0252 MDMin: 51 02:42:40 -1167.045359 0.0259 MDMin: 52 02:49:00 -1167.045355 0.0268 MDMin: 53 02:55:24 -1167.045350 0.0280 MDMin: 54 03:01:40 -1167.045346 0.0288 MDMin: 55 03:07:53 -1167.045343 0.0295 MDMin: 56 03:14:16 -1167.045338 0.0305 MDMin: 57 03:20:41 -1167.045332 0.0318 MDMin: 58 03:26:56 -1167.045325 0.0332 MDMin: 59 03:33:19 -1167.045321 0.0340 MDMin: 60 03:39:41 -1167.045317 0.0348 MDMin: 61 03:46:04 -1167.045311 0.0360 MDMin: 62 03:52:20 -1167.045304 0.0373 MDMin: 63 03:58:36 -1167.045297 0.0384 MDMin: 64 04:04:57 -1167.045293 0.0391 MDMin: 65 04:11:26 -1167.045288 0.0398 MDMin: 66 04:17:58 -1167.045281 0.0407 MDMin: 67 04:24:13 -1167.045273 0.0414 MDMin: 68 04:30:34 -1167.045268 0.0418 MDMin: 69 04:36:58 -1167.045263 0.0421 MDMin: 70 04:43:14 -1167.045257 0.0422 MDMin: 71 04:49:36 -1167.045250 0.0421 MDMin: 72 04:55:51 -1167.045242 0.0418 MDMin: 73 05:02:11 -1167.045237 0.0415 MDMin: 74 05:08:31 -1167.045233 0.0410 MDMin: 75 05:14:50 -1167.045226 0.0402 MDMin: 76 05:21:11 -1167.045218 0.0390 MDMin: 77 05:27:30 -1167.045212 0.0379 MDMin: 78 05:33:44 -1167.045207 0.0370 MDMin: 79 05:40:01 -1167.045201 0.0358 MDMin: 80 05:46:22 -1167.045194 0.0342 MDMin: 81 05:52:39 -1167.045186 0.0324 MDMin: 82 05:58:58 -1167.045181 0.0311 MDMin: 83 06:05:18 -1167.045176 0.0300 MDMin: 84 06:11:37 -1167.045170 0.0284 MDMin: 85 06:17:54 -1167.045162 0.0292 MDMin: 86 06:24:05 -1167.045155 0.0305 MDMin: 87 06:30:29 -1167.045150 0.0315 MDMin: 88 06:36:56 -1167.045145 0.0327 MDMin: 89 06:43:12 -1167.045137 0.0342 MDMin: 90 06:49:31 -1167.045130 0.0360 MDMin: 91 06:55:55 -1167.045124 0.0375 MDMin: 92 07:02:08 -1167.045119 0.0387 MDMin: 93 07:08:34 -1167.045113 0.0402 MDMin: 94 07:14:49 -1167.045105 0.0421 MDMin: 95 07:21:01 -1167.045098 0.0440 MDMin: 96 07:27:14 -1167.045092 0.0452 MDMin: 97 07:33:26 -1167.045087 0.0464 MDMin: 98 07:39:38 -1167.045081 0.0478 MDMin: 99 07:45:47 -1167.045073 0.0491 MDMin: 100 07:51:58 -1167.045067 0.0500 MDMin: 101 07:58:09 -1167.045062 0.0506 MDMin: 102 08:04:20 -1167.045056 0.0509 MDMin: 103 08:10:34 -1167.045049 0.0510 MDMin: 104 08:16:55 -1167.045042 0.0507 MDMin: 105 08:23:08 -1167.045036 0.0501 MDMin: 106 08:29:26 -1167.045031 0.0495 MDMin: 107 08:35:45 -1167.045025 0.0483 MDMin: 108 08:42:01 -1167.045018 0.0465 MDMin: 109 08:48:23 -1167.045011 0.0446 MDMin: 110 08:56:09 -1167.045006 0.0432 MDMin: 111 09:04:07 -1167.045001 0.0415 MDMin: 112 09:12:05 -1167.044994 0.0390 MDMin: 113 09:19:59 -1167.044987 0.0364 MDMin: 114 09:27:48 -1167.044982 0.0345 MDMin: 115 09:35:46 -1167.044977 0.0329 MDMin: 116 09:44:02 -1167.044971 0.0307 MDMin: 117 09:52:38 -1167.044963 0.0280 MDMin: 118 10:00:59 -1167.044957 0.0258 MDMin: 119 10:09:16 -1167.044953 0.0245 MDMin: 120 10:17:24 -1167.044948 0.0228 MDMin: 121 10:25:30 -1167.044940 0.0206 MDMin: 122 10:33:46 -1167.044933 0.0185 MDMin: 123 10:42:15 -1167.044928 0.0174 MDMin: 124 10:50:34 -1167.044924 0.0163 MDMin: 125 10:58:54 -1167.044917 0.0148 MDMin: 126 11:07:11 -1167.044910 0.0131 MDMin: 127 11:15:28 -1167.044904 0.0119 MDMin: 128 11:23:51 -1167.044900 0.0113 MDMin: 129 11:32:07 -1167.044895 0.0103 MDMin: 130 11:40:20 -1167.044887 0.0090 MDMin: 131 11:48:34 -1167.044878 0.0078 MDMin: 132 11:56:57 -1167.044874 0.0073 MDMin: 133 12:05:19 -1167.044871 0.0069 MDMin: 134 12:13:33 -1167.044864 0.0066 MDMin: 135 12:21:38 -1167.044856 0.0065 MDMin: 136 12:28:56 -1167.044849 0.0064 MDMin: 137 12:32:37 -1167.044846 0.0064 MDMin: 138 12:36:34 -1167.044841 0.0063 MDMin: 139 12:40:13 -1167.044834 0.0062 MDMin: 140 12:43:53 -1167.044825 0.0061 MDMin: 141 12:47:33 -1167.044821 0.0061 MDMin: 142 12:51:12 -1167.044818 0.0060 MDMin: 143 12:54:53 -1167.044813 0.0060 MDMin: 144 12:58:32 -1167.044804 0.0059 MDMin: 145 13:02:11 -1167.044794 0.0058 MDMin: 146 13:05:53 -1167.044785 0.0057 MDMin: 147 13:09:35 -1167.044783 0.0056 MDMin: 148 13:13:19 -1167.044777 0.0056 MDMin: 149 13:17:00 -1167.044771 0.0055 MDMin: 150 13:20:41 -1167.044767 0.0055 MDMin: 151 13:25:17 -1167.044764 0.0054 MDMin: 152 13:29:54 -1167.044759 0.0054 MDMin: 153 13:33:43 -1167.044753 0.0053 MDMin: 154 13:37:28 -1167.044748 0.0053 MDMin: 155 13:41:09 -1167.044745 0.0052 MDMin: 156 13:44:49 -1167.044741 0.0052 MDMin: 157 13:48:29 -1167.044735 0.0052 MDMin: 158 13:52:12 -1167.044730 0.0051 MDMin: 159 13:55:58 -1167.044726 0.0051 MDMin: 160 13:59:43 -1167.044723 0.0050 MDMin: 161 14:03:28 -1167.044719 0.0050 MDMin: 162 14:07:12 -1167.044713 0.0049 MDMin: 163 14:10:55 -1167.044709 0.0049 MDMin: 164 14:14:40 -1167.044706 0.0049 MDMin: 165 14:18:28 -1167.044702 0.0048 MDMin: 166 14:22:15 -1167.044697 0.0048 MDMin: 167 14:25:59 -1167.044692 0.0047 MDMin: 168 14:29:43 -1167.044689 0.0047 MDMin: 169 14:33:26 -1167.044686 0.0047 MDMin: 170 14:37:06 -1167.044682 0.0047 MDMin: 171 14:40:46 -1167.044677 0.0046 MDMin: 172 14:44:26 -1167.044673 0.0046 MDMin: 173 14:48:08 -1167.044670 0.0045 MDMin: 174 14:51:53 -1167.044667 0.0045 MDMin: 175 14:55:36 -1167.044663 0.0045 MDMin: 176 14:59:19 -1167.044659 0.0044 MDMin: 177 15:03:03 -1167.044655 0.0044 MDMin: 178 15:06:45 -1167.044653 0.0044 MDMin: 179 15:10:29 -1167.044650 0.0044 MDMin: 180 15:14:13 -1167.044646 0.0043 MDMin: 181 15:17:58 -1167.044641 0.0043 MDMin: 182 15:21:41 -1167.044639 0.0043 MDMin: 183 15:25:24 -1167.044637 0.0042 MDMin: 184 15:29:10 -1167.044634 0.0042 MDMin: 185 15:32:52 -1167.044630 0.0042 MDMin: 186 15:36:33 -1167.044626 0.0041 MDMin: 187 15:40:14 -1167.044625 0.0041 MDMin: 188 15:43:54 -1167.044622 0.0041 MDMin: 189 15:47:44 -1167.044619 0.0041 MDMin: 190 15:51:36 -1167.044615 0.0040 MDMin: 191 15:55:32 -1167.044613 0.0040 MDMin: 192 15:59:04 -1167.044611 0.0040 MDMin: 193 16:02:51 -1167.044609 0.0040 MDMin: 194 16:06:36 -1167.044605 0.0039 MDMin: 195 16:10:27 -1167.044602 0.0039 MDMin: 196 16:14:16 -1167.044600 0.0039 MDMin: 197 16:18:05 -1167.044599 0.0039 MDMin: 198 16:21:56 -1167.044597 0.0038 MDMin: 199 16:25:46 -1167.044594 0.0038 MDMin: 200 16:29:37 -1167.044590 0.0038 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1167.044565 Iterations: 17 Function evaluations: 34 Formation Energy: 3.47712089789502 Migration Energy: 0.10682870357368301 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 17:00:23 -2778.412827 0.8009 MDMin: 1 17:05:21 -2778.456030 0.6561 MDMin: 2 17:12:01 -2778.525544 0.3278 MDMin: 3 17:15:49 -2778.580979 0.2146 MDMin: 4 17:19:43 -2778.611806 0.1668 MDMin: 5 17:23:48 -2778.636571 0.1404 MDMin: 6 17:27:54 -2778.653446 0.1360 MDMin: 7 17:32:08 -2778.672819 0.1206 MDMin: 8 17:36:26 -2778.685597 0.1083 MDMin: 9 17:40:18 -2778.690893 0.1022 MDMin: 10 17:44:34 -2778.695018 0.0931 MDMin: 11 17:50:32 -2778.700336 0.0794 MDMin: 12 17:55:59 -2778.705089 0.0724 MDMin: 13 18:01:42 -2778.707111 0.0588 MDMin: 14 18:06:33 -2778.707967 0.0548 MDMin: 15 18:11:33 -2778.709562 0.0449 MDMin: 16 18:18:38 -2778.711328 0.0340 MDMin: 17 18:24:27 -2778.712569 0.0250 MDMin: 18 18:30:17 -2778.713183 0.0229 MDMin: 19 18:35:49 -2778.713872 0.0206 MDMin: 20 18:41:34 -2778.714752 0.0185 MDMin: 21 18:46:45 -2778.715518 0.0209 MDMin: 22 18:51:51 -2778.715851 0.0156 MDMin: 23 18:58:18 -2778.716082 0.0162 MDMin: 24 19:03:28 -2778.716452 0.0169 MDMin: 25 19:09:54 -2778.716921 0.0180 MDMin: 26 19:16:19 -2778.717320 0.0188 MDMin: 27 19:22:14 -2778.717465 0.0193 MDMin: 28 19:27:09 -2778.717602 0.0196 MDMin: 29 19:31:13 -2778.717809 0.0202 MDMin: 30 19:35:42 -2778.718049 0.0209 MDMin: 31 19:40:03 -2778.718215 0.0214 MDMin: 32 19:44:19 -2778.718280 0.0216 MDMin: 33 19:48:34 -2778.718394 0.0219 MDMin: 34 19:52:36 -2778.718553 0.0230 MDMin: 35 19:57:07 -2778.718735 0.0253 MDMin: 36 20:01:30 -2778.718878 0.0274 MDMin: 37 20:05:55 -2778.718908 0.0280 MDMin: 38 20:10:22 -2778.718961 0.0289 MDMin: 39 20:15:00 -2778.719036 0.0304 MDMin: 40 20:19:12 -2778.719121 0.0321 MDMin: 41 20:23:41 -2778.719188 0.0336 MDMin: 42 20:28:14 -2778.719203 0.0340 MDMin: 43 20:32:41 -2778.719226 0.0346 MDMin: 44 20:37:29 -2778.719259 0.0353 MDMin: 45 20:42:23 -2778.719294 0.0361 MDMin: 46 20:47:09 -2778.719314 0.0365 MDMin: 47 20:51:53 -2778.719320 0.0367 MDMin: 48 20:56:22 -2778.719334 0.0369 MDMin: 49 21:00:47 -2778.719351 0.0371 MDMin: 50 21:04:51 -2778.719363 0.0371 MDMin: 51 21:09:00 -2778.719368 0.0371 MDMin: 52 21:13:06 -2778.719373 0.0371 MDMin: 53 21:17:10 -2778.719380 0.0369 MDMin: 54 21:21:15 -2778.719386 0.0366 MDMin: 55 21:25:21 -2778.719389 0.0363 MDMin: 56 21:29:29 -2778.719390 0.0361 MDMin: 57 21:33:37 -2778.719392 0.0357 MDMin: 58 21:37:40 -2778.719394 0.0351 MDMin: 59 21:41:42 -2778.719393 0.0342 MDMin: 60 21:45:49 -2778.719393 0.0337 MDMin: 61 21:49:54 -2778.719392 0.0334 MDMin: 62 21:54:09 -2778.719390 0.0327 MDMin: 63 21:58:18 -2778.719387 0.0337 MDMin: 64 22:02:27 -2778.719380 0.0371 MDMin: 65 22:06:14 -2778.719373 0.0409 MDMin: 66 22:10:14 -2778.719370 0.0424 MDMin: 67 22:14:15 -2778.719367 0.0434 MDMin: 68 22:18:14 -2778.719363 0.0455 MDMin: 69 22:22:17 -2778.719355 0.0488 MDMin: 70 22:26:33 -2778.719344 0.0529 MDMin: 71 22:31:02 -2778.719329 0.0571 MDMin: 72 22:36:27 -2778.719312 0.0595 MDMin: 73 22:41:47 -2778.719304 0.0599 MDMin: 74 22:46:39 -2778.719302 0.0598 MDMin: 75 22:50:53 -2778.719296 0.0593 MDMin: 76 22:54:57 -2778.719291 0.0587 MDMin: 77 22:59:02 -2778.719285 0.0574 MDMin: 78 23:03:07 -2778.719276 0.0549 MDMin: 79 23:07:11 -2778.719267 0.0519 MDMin: 80 23:10:51 -2778.719261 0.0501 MDMin: 81 23:14:56 -2778.719256 0.0482 MDMin: 82 23:19:09 -2778.719248 0.0451 MDMin: 83 23:23:23 -2778.719238 0.0411 MDMin: 84 23:27:33 -2778.719231 0.0380 MDMin: 85 23:31:43 -2778.719226 0.0364 MDMin: 86 23:35:50 -2778.719219 0.0338 MDMin: 87 23:40:03 -2778.719209 0.0301 MDMin: 88 23:44:31 -2778.719197 0.0265 MDMin: 89 23:49:25 -2778.719192 0.0249 MDMin: 90 23:54:34 -2778.719187 0.0236 MDMin: 91 23:57:13 -2778.719179 0.0214 MDMin: 92 23:59:11 -2778.719167 0.0186 MDMin: 93 00:01:45 -2778.719157 0.0164 MDMin: 94 00:05:55 -2778.719152 0.0155 MDMin: 95 00:10:01 -2778.719145 0.0144 MDMin: 96 00:14:03 -2778.719135 0.0127 MDMin: 97 00:18:09 -2778.719123 0.0109 MDMin: 98 00:22:13 -2778.719116 0.0100 MDMin: 99 00:26:18 -2778.719112 0.0096 MDMin: 100 00:30:21 -2778.719104 0.0087 MDMin: 101 00:34:25 -2778.719092 0.0081 MDMin: 102 00:38:31 -2778.719075 0.0080 MDMin: 103 00:42:22 -2778.719056 0.0078 MDMin: 104 00:46:31 -2778.719049 0.0078 MDMin: 105 00:50:36 -2778.719046 0.0078 MDMin: 106 00:54:40 -2778.719039 0.0077 MDMin: 107 00:58:44 -2778.719032 0.0076 MDMin: 108 01:02:56 -2778.719024 0.0076 MDMin: 109 01:07:03 -2778.719017 0.0075 MDMin: 110 01:11:10 -2778.719011 0.0075 MDMin: 111 01:15:16 -2778.719003 0.0074 MDMin: 112 01:19:25 -2778.718995 0.0074 MDMin: 113 01:23:33 -2778.718988 0.0073 MDMin: 114 01:27:40 -2778.718982 0.0073 MDMin: 115 01:31:46 -2778.718975 0.0072 MDMin: 116 01:35:52 -2778.718967 0.0071 MDMin: 117 01:40:03 -2778.718960 0.0071 MDMin: 118 01:44:14 -2778.718953 0.0070 MDMin: 119 01:48:23 -2778.718947 0.0070 MDMin: 120 01:52:31 -2778.718939 0.0069 MDMin: 121 01:56:38 -2778.718932 0.0068 MDMin: 122 02:00:47 -2778.718925 0.0068 MDMin: 123 02:04:57 -2778.718919 0.0067 MDMin: 124 02:09:05 -2778.718912 0.0067 MDMin: 125 02:13:08 -2778.718904 0.0066 MDMin: 126 02:17:13 -2778.718897 0.0065 MDMin: 127 02:21:17 -2778.718891 0.0065 MDMin: 128 02:25:24 -2778.718884 0.0064 MDMin: 129 02:29:34 -2778.718877 0.0064 MDMin: 130 02:33:44 -2778.718870 0.0063 MDMin: 131 02:37:53 -2778.718864 0.0063 MDMin: 132 02:42:02 -2778.718857 0.0062 MDMin: 133 02:46:09 -2778.718851 0.0062 MDMin: 134 02:50:17 -2778.718843 0.0061 MDMin: 135 02:54:27 -2778.718837 0.0060 MDMin: 136 02:58:34 -2778.718831 0.0060 MDMin: 137 03:02:43 -2778.718825 0.0059 MDMin: 138 03:06:33 -2778.718818 0.0059 MDMin: 139 03:10:32 -2778.718811 0.0058 MDMin: 140 03:14:39 -2778.718805 0.0058 MDMin: 141 03:18:48 -2778.718799 0.0057 MDMin: 142 03:22:54 -2778.718792 0.0057 MDMin: 143 03:27:05 -2778.718785 0.0056 MDMin: 144 03:31:15 -2778.718779 0.0056 MDMin: 145 03:35:22 -2778.718774 0.0055 MDMin: 146 03:39:28 -2778.718768 0.0055 MDMin: 147 03:43:40 -2778.718761 0.0054 MDMin: 148 03:47:46 -2778.718755 0.0054 MDMin: 149 03:51:54 -2778.718749 0.0053 MDMin: 150 03:56:00 -2778.718744 0.0053 MDMin: 151 03:59:59 -2778.718737 0.0052 MDMin: 152 04:03:59 -2778.718731 0.0052 MDMin: 153 04:08:05 -2778.718725 0.0051 MDMin: 154 04:11:36 -2778.718720 0.0051 MDMin: 155 04:15:32 -2778.718714 0.0051 MDMin: 156 04:19:34 -2778.718708 0.0050 MDMin: 157 04:23:38 -2778.718702 0.0050 MDMin: 158 04:27:42 -2778.718697 0.0049 MDMin: 159 04:31:31 -2778.718692 0.0049 MDMin: 160 04:35:34 -2778.718686 0.0048 MDMin: 161 04:39:36 -2778.718680 0.0048 MDMin: 162 04:43:44 -2778.718674 0.0048 MDMin: 163 04:47:50 -2778.718670 0.0047 MDMin: 164 04:51:57 -2778.718665 0.0047 MDMin: 165 04:55:46 -2778.718658 0.0047 MDMin: 166 04:58:27 -2778.718653 0.0046 MDMin: 167 05:02:19 -2778.718648 0.0046 MDMin: 168 05:06:16 -2778.718644 0.0045 MDMin: 169 05:10:00 -2778.718638 0.0045 MDMin: 170 05:13:53 -2778.718632 0.0045 MDMin: 171 05:18:01 -2778.718628 0.0044 MDMin: 172 05:22:12 -2778.718624 0.0044 MDMin: 173 05:26:21 -2778.718619 0.0044 MDMin: 174 05:30:16 -2778.718613 0.0043 MDMin: 175 05:34:15 -2778.718608 0.0043 MDMin: 176 05:38:16 -2778.718604 0.0043 MDMin: 177 05:42:07 -2778.718600 0.0043 MDMin: 178 05:45:57 -2778.718595 0.0042 MDMin: 179 05:50:01 -2778.718589 0.0042 MDMin: 180 05:53:54 -2778.718585 0.0042 MDMin: 181 05:57:18 -2778.718581 0.0041 MDMin: 182 06:00:51 -2778.718577 0.0041 MDMin: 183 06:04:35 -2778.718572 0.0041 MDMin: 184 06:08:43 -2778.718567 0.0041 MDMin: 185 06:12:48 -2778.718564 0.0040 MDMin: 186 06:16:52 -2778.718560 0.0040 MDMin: 187 06:20:57 -2778.718556 0.0040 MDMin: 188 06:25:08 -2778.718551 0.0040 MDMin: 189 06:29:06 -2778.718547 0.0039 MDMin: 190 06:33:12 -2778.718544 0.0039 MDMin: 191 06:37:13 -2778.718540 0.0039 MDMin: 192 06:41:05 -2778.718536 0.0039 MDMin: 193 06:45:13 -2778.718531 0.0038 MDMin: 194 06:49:17 -2778.718528 0.0038 MDMin: 195 06:53:10 -2778.718525 0.0038 MDMin: 196 06:57:03 -2778.718521 0.0038 MDMin: 197 07:00:45 -2778.718517 0.0038 MDMin: 198 07:04:56 -2778.718514 0.0037 MDMin: 199 07:08:59 -2778.718511 0.0037 MDMin: 200 07:13:05 -2778.718508 0.0037 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2778.718507 Iterations: 15 Function evaluations: 30 Formation Energy: 3.4723198720394066 Migration Energy: 0.09368956055050148 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 07:51:05 -5435.468951 0.8015 MDMin: 1 07:57:09 -5435.512133 0.6570 MDMin: 2 08:02:45 -5435.581769 0.3286 MDMin: 3 08:07:33 -5435.637560 0.2155 MDMin: 4 08:12:28 -5435.668869 0.1675 MDMin: 5 08:17:25 -5435.693913 0.1420 MDMin: 6 08:22:24 -5435.710828 0.1369 MDMin: 7 08:27:16 -5435.730114 0.1223 MDMin: 8 08:32:08 -5435.743151 0.1086 MDMin: 9 08:37:05 -5435.748561 0.1028 MDMin: 10 08:41:51 -5435.752572 0.0940 MDMin: 11 08:46:42 -5435.757845 0.0804 MDMin: 12 08:51:41 -5435.762844 0.0603 MDMin: 13 08:56:41 -5435.765177 0.0512 MDMin: 14 09:01:35 -5435.766080 0.0669 MDMin: 15 09:06:29 -5435.767749 0.0470 MDMin: 16 09:11:28 -5435.769400 0.0360 MDMin: 17 09:16:24 -5435.770610 0.0280 MDMin: 18 09:21:23 -5435.771351 0.0247 MDMin: 19 09:26:09 -5435.772120 0.0218 MDMin: 20 09:30:56 -5435.773018 0.0202 MDMin: 21 09:35:29 -5435.773779 0.0190 MDMin: 22 09:40:19 -5435.774210 0.0174 MDMin: 23 09:45:10 -5435.774589 0.0164 MDMin: 24 09:49:47 -5435.775079 0.0162 MDMin: 25 09:54:45 -5435.775593 0.0172 MDMin: 26 09:59:39 -5435.775932 0.0175 MDMin: 27 10:04:37 -5435.776131 0.0180 MDMin: 28 10:09:37 -5435.776415 0.0184 MDMin: 29 10:14:38 -5435.776783 0.0191 MDMin: 30 10:19:30 -5435.777110 0.0196 MDMin: 31 10:24:32 -5435.777260 0.0199 MDMin: 32 10:29:27 -5435.777391 0.0201 MDMin: 33 10:34:22 -5435.777587 0.0204 MDMin: 34 10:39:07 -5435.777820 0.0218 MDMin: 35 10:43:56 -5435.777995 0.0236 MDMin: 36 10:48:53 -5435.778075 0.0245 MDMin: 37 10:53:49 -5435.778189 0.0258 MDMin: 38 10:58:39 -5435.778347 0.0279 MDMin: 39 11:03:39 -5435.778507 0.0303 MDMin: 40 11:08:36 -5435.778590 0.0316 MDMin: 41 11:13:30 -5435.778632 0.0323 MDMin: 42 11:18:26 -5435.778713 0.0337 MDMin: 43 11:23:20 -5435.778829 0.0358 MDMin: 44 11:28:19 -5435.778967 0.0381 MDMin: 45 11:33:14 -5435.779102 0.0401 MDMin: 46 11:38:03 -5435.779156 0.0409 MDMin: 47 11:42:45 -5435.779181 0.0411 MDMin: 48 11:47:34 -5435.779220 0.0414 MDMin: 49 11:52:08 -5435.779244 0.0416 MDMin: 50 11:56:58 -5435.779278 0.0417 MDMin: 51 12:01:59 -5435.779325 0.0415 MDMin: 52 12:06:52 -5435.779374 0.0408 MDMin: 53 12:11:45 -5435.779400 0.0403 MDMin: 54 12:16:39 -5435.779413 0.0402 MDMin: 55 12:21:44 -5435.779435 0.0395 MDMin: 56 12:26:44 -5435.779460 0.0386 MDMin: 57 12:31:37 -5435.779479 0.0376 MDMin: 58 12:36:28 -5435.779492 0.0371 MDMin: 59 12:41:22 -5435.779504 0.0364 MDMin: 60 12:45:48 -5435.779519 0.0354 MDMin: 61 12:50:45 -5435.779534 0.0341 MDMin: 62 12:55:36 -5435.779543 0.0332 MDMin: 63 13:00:35 -5435.779551 0.0327 MDMin: 64 13:05:27 -5435.779558 0.0321 MDMin: 65 13:10:28 -5435.779568 0.0343 MDMin: 66 13:15:17 -5435.779574 0.0367 MDMin: 67 13:20:09 -5435.779580 0.0383 MDMin: 68 13:24:23 -5435.779583 0.0396 MDMin: 69 13:29:06 -5435.779587 0.0418 MDMin: 70 13:33:58 -5435.779590 0.0447 MDMin: 71 13:38:51 -5435.779592 0.0476 MDMin: 72 13:43:39 -5435.779594 0.0493 MDMin: 73 13:50:06 -5435.779595 0.0511 MDMin: 74 13:55:16 -5435.779595 0.0535 MDMin: 75 14:00:23 -5435.779594 0.0562 MDMin: 76 14:05:25 -5435.779593 0.0583 MDMin: 77 14:10:29 -5435.779593 0.0594 MDMin: 78 14:15:31 -5435.779592 0.0605 MDMin: 79 14:20:27 -5435.779589 0.0615 MDMin: 80 14:25:25 -5435.779585 0.0617 MDMin: 81 14:30:19 -5435.779583 0.0614 MDMin: 82 14:35:12 -5435.779582 0.0609 MDMin: 83 14:40:02 -5435.779578 0.0597 MDMin: 84 14:44:53 -5435.779573 0.0573 MDMin: 85 14:49:49 -5435.779568 0.0544 MDMin: 86 14:54:12 -5435.779565 0.0526 MDMin: 87 14:58:53 -5435.779562 0.0505 MDMin: 88 15:03:43 -5435.779556 0.0470 MDMin: 89 15:08:34 -5435.779549 0.0430 MDMin: 90 15:13:29 -5435.779544 0.0402 MDMin: 91 15:18:14 -5435.779541 0.0384 MDMin: 92 15:23:05 -5435.779536 0.0355 MDMin: 93 15:27:54 -5435.779528 0.0315 MDMin: 94 15:32:49 -5435.779519 0.0279 MDMin: 95 15:37:46 -5435.779516 0.0264 MDMin: 96 15:42:49 -5435.779511 0.0246 MDMin: 97 15:47:41 -5435.779503 0.0221 MDMin: 98 15:52:32 -5435.779494 0.0192 MDMin: 99 15:57:12 -5435.779488 0.0176 MDMin: 100 16:02:01 -5435.779484 0.0168 MDMin: 101 16:06:56 -5435.779478 0.0152 MDMin: 102 16:11:59 -5435.779467 0.0131 MDMin: 103 16:16:47 -5435.779453 0.0107 MDMin: 104 16:21:43 -5435.779446 0.0096 MDMin: 105 16:26:28 -5435.779444 0.0094 MDMin: 106 16:31:22 -5435.779437 0.0086 MDMin: 107 16:35:46 -5435.779430 0.0078 MDMin: 108 16:40:39 -5435.779423 0.0073 MDMin: 109 16:45:37 -5435.779417 0.0073 MDMin: 110 16:50:33 -5435.779410 0.0072 MDMin: 111 16:55:16 -5435.779403 0.0072 MDMin: 112 17:00:12 -5435.779396 0.0071 MDMin: 113 17:05:01 -5435.779390 0.0071 MDMin: 114 17:09:48 -5435.779383 0.0070 MDMin: 115 17:14:41 -5435.779376 0.0070 MDMin: 116 17:19:31 -5435.779369 0.0069 MDMin: 117 17:24:29 -5435.779362 0.0069 MDMin: 118 17:29:24 -5435.779355 0.0068 MDMin: 119 17:34:18 -5435.779348 0.0068 MDMin: 120 17:39:16 -5435.779341 0.0067 MDMin: 121 17:44:12 -5435.779334 0.0066 MDMin: 122 17:48:55 -5435.779328 0.0066 MDMin: 123 17:53:49 -5435.779321 0.0065 MDMin: 124 17:58:38 -5435.779313 0.0065 MDMin: 125 18:03:33 -5435.779306 0.0064 MDMin: 126 18:08:25 -5435.779300 0.0064 MDMin: 127 18:13:11 -5435.779293 0.0063 MDMin: 128 18:18:01 -5435.779286 0.0063 MDMin: 129 18:22:32 -5435.779279 0.0062 MDMin: 130 18:27:29 -5435.779272 0.0062 MDMin: 131 18:32:18 -5435.779266 0.0061 MDMin: 132 18:37:10 -5435.779259 0.0061 MDMin: 133 18:41:47 -5435.779252 0.0060 MDMin: 134 18:46:38 -5435.779245 0.0060 MDMin: 135 18:50:28 -5435.779239 0.0059 MDMin: 136 18:55:22 -5435.779232 0.0059 MDMin: 137 19:00:17 -5435.779225 0.0058 MDMin: 138 19:05:21 -5435.779218 0.0058 MDMin: 139 19:10:07 -5435.779212 0.0057 MDMin: 140 19:15:03 -5435.779206 0.0057 MDMin: 141 19:19:55 -5435.779199 0.0056 MDMin: 142 19:24:56 -5435.779192 0.0056 MDMin: 143 19:29:53 -5435.779186 0.0056 MDMin: 144 19:34:50 -5435.779180 0.0055 MDMin: 145 19:39:45 -5435.779173 0.0055 MDMin: 146 19:44:43 -5435.779166 0.0054 MDMin: 147 19:49:34 -5435.779160 0.0054 MDMin: 148 19:54:33 -5435.779154 0.0053 MDMin: 149 20:00:06 -5435.779148 0.0053 MDMin: 150 20:04:51 -5435.779141 0.0053 MDMin: 151 20:09:39 -5435.779135 0.0052 MDMin: 152 20:14:26 -5435.779129 0.0052 MDMin: 153 20:19:16 -5435.779123 0.0051 MDMin: 154 20:24:15 -5435.779117 0.0051 MDMin: 155 20:29:03 -5435.779111 0.0051 MDMin: 156 20:33:55 -5435.779104 0.0050 MDMin: 157 20:38:38 -5435.779099 0.0050 MDMin: 158 20:43:26 -5435.779093 0.0049 MDMin: 159 20:49:57 -5435.779087 0.0049 MDMin: 160 21:01:06 -5435.779081 0.0049 MDMin: 161 21:12:21 -5435.779075 0.0048 MDMin: 162 21:23:30 -5435.779070 0.0048 MDMin: 163 21:34:39 -5435.779064 0.0048 MDMin: 164 21:46:08 -5435.779058 0.0047 MDMin: 165 21:57:09 -5435.779052 0.0047 MDMin: 166 22:08:15 -5435.779047 0.0047 MDMin: 167 22:19:24 -5435.779042 0.0046 MDMin: 168 22:30:35 -5435.779036 0.0046 MDMin: 169 22:41:36 -5435.779030 0.0046 MDMin: 170 22:52:42 -5435.779025 0.0046 MDMin: 171 23:03:34 -5435.779020 0.0045 MDMin: 172 23:14:39 -5435.779015 0.0045 MDMin: 173 23:25:43 -5435.779010 0.0045 MDMin: 174 23:37:09 -5435.779004 0.0044 MDMin: 175 23:48:15 -5435.779000 0.0044 MDMin: 176 23:59:46 -5435.778995 0.0044 MDMin: 177 00:10:46 -5435.778990 0.0044 MDMin: 178 00:22:01 -5435.778984 0.0043 MDMin: 179 00:33:12 -5435.778979 0.0043 MDMin: 180 00:44:18 -5435.778975 0.0043 MDMin: 181 00:52:54 -5435.778970 0.0043 MDMin: 182 01:01:29 -5435.778965 0.0043 MDMin: 183 01:12:27 -5435.778960 0.0042 MDMin: 184 01:23:36 -5435.778956 0.0042 MDMin: 185 01:34:31 -5435.778952 0.0042 MDMin: 186 01:42:46 -5435.778947 0.0042 MDMin: 187 01:53:14 -5435.778942 0.0042 MDMin: 188 02:03:50 -5435.778938 0.0041 MDMin: 189 02:14:40 -5435.778934 0.0041 MDMin: 190 02:24:40 -5435.778930 0.0041 MDMin: 191 02:35:08 -5435.778925 0.0041 MDMin: 192 02:45:47 -5435.778921 0.0041 MDMin: 193 02:51:04 -5435.778917 0.0040 MDMin: 194 02:56:08 -5435.778913 0.0040 MDMin: 195 03:01:07 -5435.778909 0.0040 MDMin: 196 03:06:05 -5435.778905 0.0040 MDMin: 197 03:10:59 -5435.778901 0.0040 MDMin: 198 03:15:52 -5435.778898 0.0040 MDMin: 199 03:20:41 -5435.778894 0.0039 MDMin: 200 03:25:33 -5435.778890 0.0039 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5435.778890 Iterations: 17 Function evaluations: 34 Formation Energy: 3.470972945030553 Migration Energy: 0.08914203892982187 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.10682870357368301, 3.47712089789502] [4, 0.09368956055050148, 3.4723198720394066] [5, 0.08914203892982187, 3.470972945030553] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.10682870357368301, 0.09368956055050148] Fitting Results: (array([0.08410154, 0.61363349]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.09368956055050148, 0.08914203892982187] Fitting Results: (array([0.08437087, 0.59639628]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.10682870357368301, 0.09368956055050148, 0.08914203892982187] Fitting Results: (array([0.084217 , 0.61008977]), array([5.82459478e-09]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.47712089789502, 3.4723198720394066] Fitting Results: (array([3.46881642, 0.22422088]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.4723198720394066, 3.470972945030553] Fitting Results: (array([3.46955978, 0.17664617]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.47712089789502, 3.4723198720394066, 3.470972945030553] Fitting Results: (array([3.46913511, 0.21444021]), array([4.43694561e-08]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.08437086870484647, 0.0001538637592353731] Vacancy Formation Energy: [3.469559775709786, 0.00042466408505514863] 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" 0.08437086870484647 "source-unit" "eV" "source-std-uncert-value" 0.0001538637592353731 } "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" [ "diamond" ] } "host-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.469559775709786 "source-unit" "eV" "source-std-uncert-value" 0.00042466408505514863 } "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" [ "diamond" ] } "host-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "host-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -43.5582703102298 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.446553215384484 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.446553215384484 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]