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: Mo MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 bcc [3.1465589627623562] 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 17:45:51 -1690.368900 2.5082 MDMin: 1 17:45:52 -1690.928627 0.8336 MDMin: 2 17:45:54 -1691.134309 0.5287 MDMin: 3 17:45:55 -1691.177041 0.2432 MDMin: 4 17:45:56 -1691.197179 0.2669 MDMin: 5 17:45:59 -1691.206533 0.1659 MDMin: 6 17:46:00 -1691.211851 0.1038 MDMin: 7 17:46:02 -1691.214833 0.0854 MDMin: 8 17:46:04 -1691.216726 0.0790 MDMin: 9 17:46:06 -1691.217764 0.1883 MDMin: 10 17:46:08 -1691.218152 0.0903 MDMin: 11 17:46:09 -1691.218373 0.0379 MDMin: 12 17:46:11 -1691.218752 0.0427 MDMin: 13 17:46:13 -1691.219081 0.0740 MDMin: 14 17:46:14 -1691.219248 0.0668 MDMin: 15 17:46:16 -1691.219358 0.0281 MDMin: 16 17:46:18 -1691.219495 0.0275 MDMin: 17 17:46:20 -1691.219668 0.0346 MDMin: 18 17:46:23 -1691.219779 0.0398 MDMin: 19 17:46:24 -1691.219847 0.0261 MDMin: 20 17:46:25 -1691.219907 0.0258 MDMin: 21 17:46:27 -1691.220013 0.0254 MDMin: 22 17:46:28 -1691.220099 0.0306 MDMin: 23 17:46:30 -1691.220143 0.0251 MDMin: 24 17:46:31 -1691.220174 0.0251 MDMin: 25 17:46:33 -1691.220224 0.0252 MDMin: 26 17:46:34 -1691.220281 0.0254 MDMin: 27 17:46:35 -1691.220311 0.0256 MDMin: 28 17:46:36 -1691.220328 0.0258 MDMin: 29 17:46:37 -1691.220354 0.0262 MDMin: 30 17:46:38 -1691.220388 0.0270 MDMin: 31 17:46:39 -1691.220408 0.0277 MDMin: 32 17:46:42 -1691.220420 0.0283 MDMin: 33 17:46:45 -1691.220431 0.0289 MDMin: 34 17:46:47 -1691.220451 0.0303 MDMin: 35 17:46:49 -1691.220466 0.0318 MDMin: 36 17:46:50 -1691.220473 0.0328 MDMin: 37 17:46:51 -1691.220479 0.0337 MDMin: 38 17:46:53 -1691.220490 0.0357 MDMin: 39 17:46:54 -1691.220501 0.0385 MDMin: 40 17:46:55 -1691.220506 0.0404 MDMin: 41 17:46:57 -1691.220509 0.0417 MDMin: 42 17:46:58 -1691.220514 0.0439 MDMin: 43 17:47:00 -1691.220520 0.0473 MDMin: 44 17:47:02 -1691.220523 0.0502 MDMin: 45 17:47:03 -1691.220526 0.0521 MDMin: 46 17:47:05 -1691.220528 0.0542 MDMin: 47 17:47:07 -1691.220531 0.0577 MDMin: 48 17:47:08 -1691.220533 0.0615 MDMin: 49 17:47:09 -1691.220535 0.0641 MDMin: 50 17:47:11 -1691.220536 0.0674 MDMin: 51 17:47:13 -1691.220537 0.0742 MDMin: 52 17:47:14 -1691.220539 0.0834 MDMin: 53 17:47:15 -1691.220540 0.0911 MDMin: 54 17:47:18 -1691.220541 0.0973 MDMin: 55 17:47:20 -1691.220542 0.1053 MDMin: 56 17:47:20 -1691.220543 0.1172 MDMin: 57 17:47:22 -1691.220543 0.1285 MDMin: 58 17:47:24 -1691.220544 0.1378 MDMin: 59 17:47:25 -1691.220544 0.1476 MDMin: 60 17:47:27 -1691.220545 0.1615 MDMin: 61 17:47:29 -1691.220545 0.1767 MDMin: 62 17:47:32 -1691.220546 0.1891 MDMin: 63 17:47:33 -1691.220546 0.2004 MDMin: 64 17:47:34 -1691.220546 0.2148 MDMin: 65 17:47:35 -1691.220547 0.2308 MDMin: 66 17:47:36 -1691.220547 0.2436 MDMin: 67 17:47:37 -1691.220547 0.2538 MDMin: 68 17:47:38 -1691.220547 0.2638 MDMin: 69 17:47:40 -1691.220548 0.2699 MDMin: 70 17:47:42 -1691.220548 0.2727 MDMin: 71 17:47:44 -1691.220548 0.2730 MDMin: 72 17:47:46 -1691.220548 0.2715 MDMin: 73 17:47:48 -1691.220548 0.2669 MDMin: 74 17:47:50 -1691.220549 0.2601 MDMin: 75 17:47:52 -1691.220549 0.2531 MDMin: 76 17:47:53 -1691.220549 0.2450 MDMin: 77 17:47:55 -1691.220549 0.2337 MDMin: 78 17:47:57 -1691.220549 0.2215 MDMin: 79 17:47:59 -1691.220549 0.2114 MDMin: 80 17:48:01 -1691.220549 0.2019 MDMin: 81 17:48:02 -1691.220550 0.1897 MDMin: 82 17:48:03 -1691.220550 0.1772 MDMin: 83 17:48:05 -1691.220550 0.1678 MDMin: 84 17:48:07 -1691.220550 0.1599 MDMin: 85 17:48:09 -1691.220550 0.1499 MDMin: 86 17:48:10 -1691.220550 0.1393 MDMin: 87 17:48:12 -1691.220551 0.1318 MDMin: 88 17:48:13 -1691.220551 0.1260 MDMin: 89 17:48:14 -1691.220551 0.1184 MDMin: 90 17:48:15 -1691.220551 0.1101 MDMin: 91 17:48:15 -1691.220551 0.1043 MDMin: 92 17:48:17 -1691.220551 0.1001 MDMin: 93 17:48:18 -1691.220551 0.0946 MDMin: 94 17:48:19 -1691.220552 0.0881 MDMin: 95 17:48:20 -1691.220552 0.0836 MDMin: 96 17:48:21 -1691.220552 0.0805 MDMin: 97 17:48:23 -1691.220552 0.0765 MDMin: 98 17:48:24 -1691.220552 0.0715 MDMin: 99 17:48:24 -1691.220553 0.0678 MDMin: 100 17:48:26 -1691.220553 0.0654 MDMin: 101 17:48:27 -1691.220553 0.0626 MDMin: 102 17:48:28 -1691.220553 0.0586 MDMin: 103 17:48:29 -1691.220553 0.0555 MDMin: 104 17:48:30 -1691.220553 0.0535 MDMin: 105 17:48:31 -1691.220554 0.0516 MDMin: 106 17:48:33 -1691.220554 0.0483 MDMin: 107 17:48:34 -1691.220554 0.0455 MDMin: 108 17:48:36 -1691.220554 0.0438 MDMin: 109 17:48:37 -1691.220554 0.0425 MDMin: 110 17:48:39 -1691.220555 0.0398 MDMin: 111 17:48:41 -1691.220555 0.0367 MDMin: 112 17:48:42 -1691.220555 0.0352 MDMin: 113 17:48:43 -1691.220555 0.0343 MDMin: 114 17:48:44 -1691.220555 0.0326 MDMin: 115 17:48:45 -1691.220556 0.0302 MDMin: 116 17:48:47 -1691.220556 0.0288 MDMin: 117 17:48:49 -1691.220556 0.0280 MDMin: 118 17:48:51 -1691.220556 0.0268 MDMin: 119 17:48:52 -1691.220556 0.0257 MDMin: 120 17:48:54 -1691.220557 0.0256 MDMin: 121 17:48:55 -1691.220557 0.0255 MDMin: 122 17:48:58 -1691.220557 0.0254 MDMin: 123 17:49:00 -1691.220557 0.0253 MDMin: 124 17:49:02 -1691.220557 0.0251 MDMin: 125 17:49:03 -1691.220558 0.0250 MDMin: 126 17:49:03 -1691.220558 0.0250 MDMin: 127 17:49:05 -1691.220558 0.0248 MDMin: 128 17:49:06 -1691.220558 0.0246 MDMin: 129 17:49:08 -1691.220558 0.0245 MDMin: 130 17:49:09 -1691.220559 0.0245 MDMin: 131 17:49:11 -1691.220559 0.0244 MDMin: 132 17:49:12 -1691.220559 0.0242 MDMin: 133 17:49:13 -1691.220559 0.0241 MDMin: 134 17:49:15 -1691.220559 0.0240 MDMin: 135 17:49:16 -1691.220559 0.0239 MDMin: 136 17:49:17 -1691.220560 0.0238 MDMin: 137 17:49:20 -1691.220560 0.0236 MDMin: 138 17:49:21 -1691.220560 0.0235 MDMin: 139 17:49:22 -1691.220560 0.0235 MDMin: 140 17:49:24 -1691.220560 0.0233 MDMin: 141 17:49:25 -1691.220561 0.0232 MDMin: 142 17:49:26 -1691.220561 0.0231 MDMin: 143 17:49:27 -1691.220561 0.0230 MDMin: 144 17:49:28 -1691.220561 0.0229 MDMin: 145 17:49:30 -1691.220561 0.0227 MDMin: 146 17:49:31 -1691.220561 0.0226 MDMin: 147 17:49:32 -1691.220562 0.0226 MDMin: 148 17:49:33 -1691.220562 0.0225 MDMin: 149 17:49:34 -1691.220562 0.0224 MDMin: 150 17:49:35 -1691.220562 0.0222 MDMin: 151 17:49:36 -1691.220562 0.0222 MDMin: 152 17:49:38 -1691.220562 0.0221 MDMin: 153 17:49:40 -1691.220562 0.0220 MDMin: 154 17:49:42 -1691.220563 0.0218 MDMin: 155 17:49:43 -1691.220563 0.0218 MDMin: 156 17:49:44 -1691.220563 0.0217 MDMin: 157 17:49:46 -1691.220563 0.0216 MDMin: 158 17:49:47 -1691.220563 0.0215 MDMin: 159 17:49:49 -1691.220563 0.0214 MDMin: 160 17:49:50 -1691.220563 0.0213 MDMin: 161 17:49:52 -1691.220563 0.0212 MDMin: 162 17:49:54 -1691.220563 0.0211 MDMin: 163 17:49:56 -1691.220563 0.0210 MDMin: 164 17:49:57 -1691.220563 0.0210 MDMin: 165 17:49:58 -1691.220564 0.0209 MDMin: 166 17:49:59 -1691.220564 0.0208 MDMin: 167 17:50:00 -1691.220564 0.0207 MDMin: 168 17:50:02 -1691.220564 0.0206 MDMin: 169 17:50:03 -1691.220564 0.0206 MDMin: 170 17:50:05 -1691.220564 0.0205 MDMin: 171 17:50:07 -1691.220564 0.0203 MDMin: 172 17:50:08 -1691.220564 0.0203 MDMin: 173 17:50:10 -1691.220564 0.0202 MDMin: 174 17:50:11 -1691.220564 0.0202 MDMin: 175 17:50:13 -1691.220564 0.0200 MDMin: 176 17:50:14 -1691.220564 0.0200 MDMin: 177 17:50:16 -1691.220564 0.0199 MDMin: 178 17:50:18 -1691.220564 0.0199 MDMin: 179 17:50:19 -1691.220564 0.0198 MDMin: 180 17:50:20 -1691.220564 0.0197 MDMin: 181 17:50:21 -1691.220564 0.0196 MDMin: 182 17:50:22 -1691.220564 0.0196 MDMin: 183 17:50:23 -1691.220523 0.0610 MDMin: 184 17:50:24 -1691.220453 0.0568 MDMin: 185 17:50:26 -1691.220321 0.0513 MDMin: 186 17:50:26 -1691.220237 0.0499 MDMin: 187 17:50:27 -1691.220200 0.0495 MDMin: 188 17:50:30 -1691.220167 0.0492 MDMin: 189 17:50:32 -1691.220090 0.0485 MDMin: 190 17:50:33 -1691.219996 0.0479 MDMin: 191 17:50:34 -1691.219950 0.0478 MDMin: 192 17:50:36 -1691.219924 0.0477 MDMin: 193 17:50:37 -1691.219879 0.0476 MDMin: 194 17:50:39 -1691.219814 0.0473 MDMin: 195 17:50:41 -1691.219769 0.0515 MDMin: 196 17:50:43 -1691.219743 0.0545 MDMin: 197 17:50:44 -1691.219718 0.0576 MDMin: 198 17:50:45 -1691.219672 0.0636 MDMin: 199 17:50:46 -1691.219629 0.0699 MDMin: 200 17:50:49 -1691.219603 0.0739 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.296982 Iterations: 14 Function evaluations: 28 Formation Energy: 3.109327044632437 Migration Energy: 1.2836907027610778 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:50:56 -2929.786013 2.5154 MDMin: 1 17:50:58 -2930.347966 0.8348 MDMin: 2 17:50:59 -2930.554645 0.5285 MDMin: 3 17:51:02 -2930.597296 0.2427 MDMin: 4 17:51:04 -2930.617595 0.2659 MDMin: 5 17:51:06 -2930.626735 0.1657 MDMin: 6 17:51:08 -2930.631993 0.1017 MDMin: 7 17:51:10 -2930.634795 0.0848 MDMin: 8 17:51:12 -2930.636551 0.0754 MDMin: 9 17:51:14 -2930.637509 0.1790 MDMin: 10 17:51:16 -2930.637878 0.0864 MDMin: 11 17:51:19 -2930.638094 0.0381 MDMin: 12 17:51:21 -2930.638477 0.0375 MDMin: 13 17:51:24 -2930.638814 0.0709 MDMin: 14 17:51:26 -2930.638988 0.0591 MDMin: 15 17:51:27 -2930.639104 0.0260 MDMin: 16 17:51:29 -2930.639258 0.0254 MDMin: 17 17:51:30 -2930.639453 0.0401 MDMin: 18 17:51:32 -2930.639580 0.0465 MDMin: 19 17:51:35 -2930.639658 0.0239 MDMin: 20 17:51:37 -2930.639736 0.0237 MDMin: 21 17:51:39 -2930.639864 0.0235 MDMin: 22 17:51:42 -2930.639969 0.0381 MDMin: 23 17:51:45 -2930.640027 0.0269 MDMin: 24 17:51:46 -2930.640069 0.0233 MDMin: 25 17:51:46 -2930.640148 0.0235 MDMin: 26 17:51:48 -2930.640232 0.0294 MDMin: 27 17:51:50 -2930.640275 0.0275 MDMin: 28 17:51:52 -2930.640303 0.0244 MDMin: 29 17:51:53 -2930.640344 0.0249 MDMin: 30 17:51:56 -2930.640400 0.0258 MDMin: 31 17:51:58 -2930.640434 0.0265 MDMin: 32 17:51:59 -2930.640454 0.0270 MDMin: 33 17:52:02 -2930.640475 0.0277 MDMin: 34 17:52:03 -2930.640512 0.0290 MDMin: 35 17:52:05 -2930.640540 0.0303 MDMin: 36 17:52:07 -2930.640556 0.0312 MDMin: 37 17:52:08 -2930.640567 0.0320 MDMin: 38 17:52:10 -2930.640591 0.0337 MDMin: 39 17:52:12 -2930.640617 0.0362 MDMin: 40 17:52:13 -2930.640630 0.0377 MDMin: 41 17:52:14 -2930.640637 0.0387 MDMin: 42 17:52:15 -2930.640649 0.0405 MDMin: 43 17:52:17 -2930.640666 0.0434 MDMin: 44 17:52:18 -2930.640676 0.0457 MDMin: 45 17:52:19 -2930.640682 0.0472 MDMin: 46 17:52:19 -2930.640688 0.0488 MDMin: 47 17:52:21 -2930.640697 0.0518 MDMin: 48 17:52:22 -2930.640706 0.0549 MDMin: 49 17:52:24 -2930.640711 0.0570 MDMin: 50 17:52:27 -2930.640715 0.0586 MDMin: 51 17:52:29 -2930.640720 0.0615 MDMin: 52 17:52:30 -2930.640727 0.0666 MDMin: 53 17:52:32 -2930.640731 0.0724 MDMin: 54 17:52:33 -2930.640733 0.0770 MDMin: 55 17:52:35 -2930.640737 0.0834 MDMin: 56 17:52:36 -2930.640741 0.0933 MDMin: 57 17:52:38 -2930.640744 0.1025 MDMin: 58 17:52:40 -2930.640746 0.1097 MDMin: 59 17:52:42 -2930.640748 0.1175 MDMin: 60 17:52:44 -2930.640751 0.1297 MDMin: 61 17:52:47 -2930.640753 0.1430 MDMin: 62 17:52:48 -2930.640755 0.1538 MDMin: 63 17:52:50 -2930.640756 0.1637 MDMin: 64 17:52:51 -2930.640758 0.1775 MDMin: 65 17:52:52 -2930.640760 0.1939 MDMin: 66 17:52:54 -2930.640761 0.2076 MDMin: 67 17:52:57 -2930.640762 0.2189 MDMin: 68 17:52:59 -2930.640764 0.2321 MDMin: 69 17:53:02 -2930.640765 0.2472 MDMin: 70 17:53:04 -2930.640766 0.2593 MDMin: 71 17:53:06 -2930.640767 0.2650 MDMin: 72 17:53:08 -2930.640768 0.2692 MDMin: 73 17:53:10 -2930.640768 0.2717 MDMin: 74 17:53:10 -2930.640769 0.2712 MDMin: 75 17:53:12 -2930.640770 0.2687 MDMin: 76 17:53:14 -2930.640770 0.2646 MDMin: 77 17:53:15 -2930.640771 0.2573 MDMin: 78 17:53:16 -2930.640772 0.2477 MDMin: 79 17:53:17 -2930.640772 0.2388 MDMin: 80 17:53:18 -2930.640773 0.2300 MDMin: 81 17:53:20 -2930.640773 0.2183 MDMin: 82 17:53:21 -2930.640774 0.2051 MDMin: 83 17:53:23 -2930.640774 0.1946 MDMin: 84 17:53:25 -2930.640775 0.1857 MDMin: 85 17:53:26 -2930.640775 0.1746 MDMin: 86 17:53:28 -2930.640775 0.1624 MDMin: 87 17:53:29 -2930.640776 0.1532 MDMin: 88 17:53:30 -2930.640776 0.1460 MDMin: 89 17:53:31 -2930.640776 0.1374 MDMin: 90 17:53:32 -2930.640777 0.1276 MDMin: 91 17:53:33 -2930.640777 0.1203 MDMin: 92 17:53:34 -2930.640777 0.1149 MDMin: 93 17:53:35 -2930.640778 0.1087 MDMin: 94 17:53:36 -2930.640778 0.1011 MDMin: 95 17:53:37 -2930.640778 0.0954 MDMin: 96 17:53:38 -2930.640778 0.0914 MDMin: 97 17:53:40 -2930.640779 0.0870 MDMin: 98 17:53:41 -2930.640779 0.0812 MDMin: 99 17:53:43 -2930.640779 0.0766 MDMin: 100 17:53:44 -2930.640779 0.0735 MDMin: 101 17:53:45 -2930.640780 0.0705 MDMin: 102 17:53:46 -2930.640780 0.0660 MDMin: 103 17:53:48 -2930.640780 0.0620 MDMin: 104 17:53:50 -2930.640780 0.0595 MDMin: 105 17:53:52 -2930.640781 0.0575 MDMin: 106 17:53:53 -2930.640781 0.0538 MDMin: 107 17:53:55 -2930.640781 0.0501 MDMin: 108 17:53:57 -2930.640781 0.0480 MDMin: 109 17:53:59 -2930.640782 0.0466 MDMin: 110 17:54:00 -2930.640782 0.0438 MDMin: 111 17:54:01 -2930.640782 0.0403 MDMin: 112 17:54:03 -2930.640782 0.0385 MDMin: 113 17:54:04 -2930.640783 0.0374 MDMin: 114 17:54:06 -2930.640783 0.0356 MDMin: 115 17:54:07 -2930.640783 0.0329 MDMin: 116 17:54:10 -2930.640783 0.0313 MDMin: 117 17:54:11 -2930.640784 0.0304 MDMin: 118 17:54:13 -2930.640784 0.0292 MDMin: 119 17:54:15 -2930.640784 0.0272 MDMin: 120 17:54:16 -2930.640784 0.0259 MDMin: 121 17:54:17 -2930.640784 0.0258 MDMin: 122 17:54:18 -2930.640785 0.0257 MDMin: 123 17:54:19 -2930.640785 0.0256 MDMin: 124 17:54:21 -2930.640785 0.0254 MDMin: 125 17:54:23 -2930.640785 0.0253 MDMin: 126 17:54:24 -2930.640786 0.0252 MDMin: 127 17:54:26 -2930.640786 0.0251 MDMin: 128 17:54:26 -2930.640786 0.0250 MDMin: 129 17:54:29 -2930.640786 0.0248 MDMin: 130 17:54:30 -2930.640786 0.0248 MDMin: 131 17:54:32 -2930.640787 0.0247 MDMin: 132 17:54:34 -2930.640787 0.0245 MDMin: 133 17:54:35 -2930.640787 0.0244 MDMin: 134 17:54:37 -2930.640787 0.0243 MDMin: 135 17:54:39 -2930.640787 0.0242 MDMin: 136 17:54:40 -2930.640788 0.0241 MDMin: 137 17:54:41 -2930.640788 0.0239 MDMin: 138 17:54:43 -2930.640788 0.0238 MDMin: 139 17:54:44 -2930.640788 0.0238 MDMin: 140 17:54:45 -2930.640788 0.0237 MDMin: 141 17:54:46 -2930.640789 0.0235 MDMin: 142 17:54:47 -2930.640789 0.0234 MDMin: 143 17:54:48 -2930.640789 0.0233 MDMin: 144 17:54:49 -2930.640789 0.0232 MDMin: 145 17:54:51 -2930.640789 0.0231 MDMin: 146 17:54:53 -2930.640790 0.0230 MDMin: 147 17:54:55 -2930.640790 0.0229 MDMin: 148 17:54:56 -2930.640790 0.0228 MDMin: 149 17:54:57 -2930.640790 0.0227 MDMin: 150 17:54:59 -2930.640790 0.0225 MDMin: 151 17:55:00 -2930.640791 0.0224 MDMin: 152 17:55:01 -2930.640791 0.0224 MDMin: 153 17:55:02 -2930.640791 0.0223 MDMin: 154 17:55:03 -2930.640791 0.0221 MDMin: 155 17:55:05 -2930.640791 0.0220 MDMin: 156 17:55:06 -2930.640791 0.0220 MDMin: 157 17:55:07 -2930.640791 0.0219 MDMin: 158 17:55:09 -2930.640792 0.0217 MDMin: 159 17:55:10 -2930.640792 0.0216 MDMin: 160 17:55:12 -2930.640792 0.0216 MDMin: 161 17:55:12 -2930.640792 0.0215 MDMin: 162 17:55:13 -2930.640792 0.0214 MDMin: 163 17:55:14 -2930.640792 0.0212 MDMin: 164 17:55:15 -2930.640792 0.0212 MDMin: 165 17:55:16 -2930.640792 0.0211 MDMin: 166 17:55:18 -2930.640792 0.0210 MDMin: 167 17:55:19 -2930.640793 0.0209 MDMin: 168 17:55:21 -2930.640793 0.0208 MDMin: 169 17:55:22 -2930.640793 0.0207 MDMin: 170 17:55:23 -2930.640793 0.0207 MDMin: 171 17:55:24 -2930.640793 0.0206 MDMin: 172 17:55:25 -2930.640793 0.0205 MDMin: 173 17:55:26 -2930.640793 0.0204 MDMin: 174 17:55:28 -2930.640793 0.0204 MDMin: 175 17:55:29 -2930.640793 0.0203 MDMin: 176 17:55:31 -2930.640793 0.0201 MDMin: 177 17:55:32 -2930.640793 0.0201 MDMin: 178 17:55:33 -2930.640793 0.0200 MDMin: 179 17:55:35 -2930.640793 0.0199 MDMin: 180 17:55:36 -2930.640793 0.0198 MDMin: 181 17:55:36 -2930.640793 0.0198 MDMin: 182 17:55:37 -2930.640793 0.0197 MDMin: 183 17:55:38 -2930.640793 0.0197 MDMin: 184 17:55:39 -2930.640793 0.0196 MDMin: 185 17:55:40 -2930.640793 0.0195 MDMin: 186 17:55:41 -2930.640734 0.0575 MDMin: 187 17:55:43 -2930.640674 0.0539 MDMin: 188 17:55:44 -2930.640564 0.0493 MDMin: 189 17:55:45 -2930.640495 0.0480 MDMin: 190 17:55:47 -2930.640459 0.0475 MDMin: 191 17:55:48 -2930.640426 0.0472 MDMin: 192 17:55:49 -2930.640343 0.0464 MDMin: 193 17:55:51 -2930.640240 0.0460 MDMin: 194 17:55:52 -2930.640193 0.0461 MDMin: 195 17:55:53 -2930.640167 0.0462 MDMin: 196 17:55:54 -2930.640129 0.0463 MDMin: 197 17:55:56 -2930.640065 0.0464 MDMin: 198 17:55:57 -2930.640016 0.0475 MDMin: 199 17:55:59 -2930.639988 0.0510 MDMin: 200 17:56:00 -2930.639967 0.0539 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.639320 Iterations: 16 Function evaluations: 32 Formation Energy: 3.106872985463724 Migration Energy: 1.3638076038964755 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:56:05 -4659.525162 2.5182 MDMin: 1 17:56:07 -4660.088101 0.8358 MDMin: 2 17:56:08 -4660.294943 0.5282 MDMin: 3 17:56:10 -4660.337628 0.2427 MDMin: 4 17:56:12 -4660.358071 0.2661 MDMin: 5 17:56:13 -4660.367167 0.1659 MDMin: 6 17:56:13 -4660.372362 0.1016 MDMin: 7 17:56:15 -4660.375123 0.0847 MDMin: 8 17:56:16 -4660.376838 0.0754 MDMin: 9 17:56:17 -4660.377728 0.1748 MDMin: 10 17:56:19 -4660.378069 0.0799 MDMin: 11 17:56:21 -4660.378270 0.0382 MDMin: 12 17:56:22 -4660.378618 0.0350 MDMin: 13 17:56:24 -4660.378925 0.0651 MDMin: 14 17:56:26 -4660.379088 0.0546 MDMin: 15 17:56:28 -4660.379197 0.0250 MDMin: 16 17:56:29 -4660.379335 0.0243 MDMin: 17 17:56:30 -4660.379516 0.0360 MDMin: 18 17:56:31 -4660.379641 0.0416 MDMin: 19 17:56:32 -4660.379719 0.0226 MDMin: 20 17:56:33 -4660.379791 0.0224 MDMin: 21 17:56:35 -4660.379916 0.0219 MDMin: 22 17:56:37 -4660.380027 0.0349 MDMin: 23 17:56:39 -4660.380089 0.0265 MDMin: 24 17:56:40 -4660.380133 0.0217 MDMin: 25 17:56:41 -4660.380207 0.0217 MDMin: 26 17:56:42 -4660.380296 0.0254 MDMin: 27 17:56:44 -4660.380346 0.0253 MDMin: 28 17:56:45 -4660.380377 0.0225 MDMin: 29 17:56:46 -4660.380423 0.0230 MDMin: 30 17:56:47 -4660.380487 0.0237 MDMin: 31 17:56:48 -4660.380528 0.0244 MDMin: 32 17:56:49 -4660.380553 0.0250 MDMin: 33 17:56:51 -4660.380578 0.0255 MDMin: 34 17:56:52 -4660.380623 0.0268 MDMin: 35 17:56:54 -4660.380662 0.0281 MDMin: 36 17:56:56 -4660.380683 0.0290 MDMin: 37 17:56:58 -4660.380698 0.0297 MDMin: 38 17:56:59 -4660.380728 0.0313 MDMin: 39 17:57:01 -4660.380763 0.0335 MDMin: 40 17:57:02 -4660.380781 0.0349 MDMin: 41 17:57:03 -4660.380792 0.0359 MDMin: 42 17:57:05 -4660.380810 0.0376 MDMin: 43 17:57:06 -4660.380835 0.0403 MDMin: 44 17:57:08 -4660.380851 0.0423 MDMin: 45 17:57:10 -4660.380860 0.0436 MDMin: 46 17:57:11 -4660.380870 0.0451 MDMin: 47 17:57:13 -4660.380886 0.0479 MDMin: 48 17:57:15 -4660.380901 0.0507 MDMin: 49 17:57:16 -4660.380909 0.0525 MDMin: 50 17:57:18 -4660.380915 0.0539 MDMin: 51 17:57:19 -4660.380926 0.0566 MDMin: 52 17:57:20 -4660.380939 0.0598 MDMin: 53 17:57:21 -4660.380946 0.0620 MDMin: 54 17:57:22 -4660.380951 0.0638 MDMin: 55 17:57:23 -4660.380958 0.0690 MDMin: 56 17:57:25 -4660.380967 0.0771 MDMin: 57 17:57:26 -4660.380973 0.0844 MDMin: 58 17:57:27 -4660.380977 0.0900 MDMin: 59 17:57:29 -4660.380982 0.0961 MDMin: 60 17:57:30 -4660.380988 0.1062 MDMin: 61 17:57:31 -4660.380993 0.1172 MDMin: 62 17:57:32 -4660.380997 0.1260 MDMin: 63 17:57:33 -4660.381000 0.1340 MDMin: 64 17:57:34 -4660.381004 0.1460 MDMin: 65 17:57:36 -4660.381009 0.1607 MDMin: 66 17:57:37 -4660.381012 0.1730 MDMin: 67 17:57:38 -4660.381014 0.1835 MDMin: 68 17:57:40 -4660.381017 0.1962 MDMin: 69 17:57:41 -4660.381021 0.2123 MDMin: 70 17:57:42 -4660.381023 0.2265 MDMin: 71 17:57:43 -4660.381025 0.2375 MDMin: 72 17:57:45 -4660.381027 0.2483 MDMin: 73 17:57:47 -4660.381030 0.2585 MDMin: 74 17:57:49 -4660.381032 0.2645 MDMin: 75 17:57:50 -4660.381034 0.2673 MDMin: 76 17:57:52 -4660.381036 0.2683 MDMin: 77 17:57:54 -4660.381037 0.2670 MDMin: 78 17:57:55 -4660.381039 0.2629 MDMin: 79 17:57:56 -4660.381041 0.2576 MDMin: 80 17:57:57 -4660.381042 0.2516 MDMin: 81 17:57:58 -4660.381043 0.2427 MDMin: 82 17:57:59 -4660.381045 0.2313 MDMin: 83 17:58:00 -4660.381046 0.2211 MDMin: 84 17:58:01 -4660.381047 0.2123 MDMin: 85 17:58:02 -4660.381048 0.2014 MDMin: 86 17:58:03 -4660.381049 0.1884 MDMin: 87 17:58:04 -4660.381050 0.1778 MDMin: 88 17:58:05 -4660.381051 0.1695 MDMin: 89 17:58:06 -4660.381052 0.1602 MDMin: 90 17:58:07 -4660.381053 0.1491 MDMin: 91 17:58:08 -4660.381054 0.1400 MDMin: 92 17:58:10 -4660.381055 0.1334 MDMin: 93 17:58:11 -4660.381055 0.1265 MDMin: 94 17:58:12 -4660.381056 0.1178 MDMin: 95 17:58:12 -4660.381057 0.1105 MDMin: 96 17:58:13 -4660.381058 0.1054 MDMin: 97 17:58:14 -4660.381058 0.1007 MDMin: 98 17:58:15 -4660.381059 0.0940 MDMin: 99 17:58:16 -4660.381060 0.0880 MDMin: 100 17:58:17 -4660.381060 0.0841 MDMin: 101 17:58:19 -4660.381061 0.0808 MDMin: 102 17:58:20 -4660.381061 0.0757 MDMin: 103 17:58:22 -4660.381062 0.0705 MDMin: 104 17:58:22 -4660.381062 0.0674 MDMin: 105 17:58:23 -4660.381063 0.0651 MDMin: 106 17:58:25 -4660.381063 0.0611 MDMin: 107 17:58:26 -4660.381064 0.0564 MDMin: 108 17:58:27 -4660.381064 0.0539 MDMin: 109 17:58:28 -4660.381064 0.0522 MDMin: 110 17:58:29 -4660.381065 0.0492 MDMin: 111 17:58:30 -4660.381066 0.0453 MDMin: 112 17:58:31 -4660.381066 0.0431 MDMin: 113 17:58:32 -4660.381066 0.0419 MDMin: 114 17:58:34 -4660.381067 0.0398 MDMin: 115 17:58:35 -4660.381067 0.0367 MDMin: 116 17:58:36 -4660.381068 0.0348 MDMin: 117 17:58:37 -4660.381068 0.0337 MDMin: 118 17:58:38 -4660.381068 0.0324 MDMin: 119 17:58:39 -4660.381068 0.0301 MDMin: 120 17:58:40 -4660.381069 0.0283 MDMin: 121 17:58:42 -4660.381069 0.0272 MDMin: 122 17:58:43 -4660.381069 0.0265 MDMin: 123 17:58:44 -4660.381070 0.0257 MDMin: 124 17:58:45 -4660.381070 0.0255 MDMin: 125 17:58:45 -4660.381070 0.0255 MDMin: 126 17:58:46 -4660.381071 0.0254 MDMin: 127 17:58:48 -4660.381071 0.0253 MDMin: 128 17:58:49 -4660.381071 0.0252 MDMin: 129 17:58:50 -4660.381072 0.0251 MDMin: 130 17:58:51 -4660.381072 0.0250 MDMin: 131 17:58:52 -4660.381072 0.0249 MDMin: 132 17:58:53 -4660.381072 0.0248 MDMin: 133 17:58:53 -4660.381073 0.0246 MDMin: 134 17:58:54 -4660.381073 0.0246 MDMin: 135 17:58:55 -4660.381073 0.0245 MDMin: 136 17:58:56 -4660.381073 0.0244 MDMin: 137 17:58:57 -4660.381074 0.0242 MDMin: 138 17:58:59 -4660.381074 0.0241 MDMin: 139 17:59:00 -4660.381074 0.0240 MDMin: 140 17:59:01 -4660.381074 0.0239 MDMin: 141 17:59:02 -4660.381075 0.0238 MDMin: 142 17:59:03 -4660.381075 0.0237 MDMin: 143 17:59:04 -4660.381075 0.0236 MDMin: 144 17:59:05 -4660.381075 0.0235 MDMin: 145 17:59:06 -4660.381075 0.0234 MDMin: 146 17:59:07 -4660.381076 0.0232 MDMin: 147 17:59:08 -4660.381076 0.0231 MDMin: 148 17:59:09 -4660.381076 0.0231 MDMin: 149 17:59:11 -4660.381076 0.0230 MDMin: 150 17:59:12 -4660.381077 0.0228 MDMin: 151 17:59:13 -4660.381077 0.0227 MDMin: 152 17:59:14 -4660.381077 0.0226 MDMin: 153 17:59:16 -4660.381077 0.0225 MDMin: 154 17:59:16 -4660.381077 0.0224 MDMin: 155 17:59:17 -4660.381077 0.0223 MDMin: 156 17:59:18 -4660.381078 0.0222 MDMin: 157 17:59:19 -4660.381078 0.0221 MDMin: 158 17:59:21 -4660.381078 0.0220 MDMin: 159 17:59:22 -4660.381078 0.0219 MDMin: 160 17:59:24 -4660.381078 0.0218 MDMin: 161 17:59:24 -4660.381078 0.0217 MDMin: 162 17:59:25 -4660.381078 0.0216 MDMin: 163 17:59:27 -4660.381079 0.0215 MDMin: 164 17:59:28 -4660.381079 0.0214 MDMin: 165 17:59:29 -4660.381079 0.0213 MDMin: 166 17:59:30 -4660.381079 0.0212 MDMin: 167 17:59:31 -4660.381079 0.0211 MDMin: 168 17:59:32 -4660.381079 0.0210 MDMin: 169 17:59:33 -4660.381079 0.0209 MDMin: 170 17:59:34 -4660.381079 0.0209 MDMin: 171 17:59:36 -4660.381080 0.0208 MDMin: 172 17:59:36 -4660.381080 0.0207 MDMin: 173 17:59:38 -4660.381080 0.0206 MDMin: 174 17:59:38 -4660.381080 0.0205 MDMin: 175 17:59:39 -4660.381080 0.0204 MDMin: 176 17:59:40 -4660.381080 0.0203 MDMin: 177 17:59:41 -4660.381080 0.0202 MDMin: 178 17:59:41 -4660.381080 0.0202 MDMin: 179 17:59:42 -4660.381080 0.0201 MDMin: 180 17:59:43 -4660.381080 0.0200 MDMin: 181 17:59:43 -4660.381080 0.0199 MDMin: 182 17:59:45 -4660.381080 0.0199 MDMin: 183 17:59:45 -4660.381080 0.0198 MDMin: 184 17:59:46 -4660.381080 0.0197 MDMin: 185 17:59:47 -4660.381081 0.0196 MDMin: 186 17:59:48 -4660.381081 0.0196 MDMin: 187 17:59:49 -4660.381081 0.0195 MDMin: 188 17:59:49 -4660.381025 0.0538 MDMin: 189 17:59:50 -4660.380957 0.0498 MDMin: 190 17:59:51 -4660.380834 0.0449 MDMin: 191 17:59:51 -4660.380764 0.0439 MDMin: 192 17:59:52 -4660.380730 0.0436 MDMin: 193 17:59:53 -4660.380698 0.0434 MDMin: 194 17:59:54 -4660.380615 0.0430 MDMin: 195 17:59:55 -4660.380512 0.0429 MDMin: 196 17:59:56 -4660.380466 0.0432 MDMin: 197 17:59:57 -4660.380440 0.0434 MDMin: 198 17:59:58 -4660.380403 0.0436 MDMin: 199 18:00:00 -4660.380341 0.0441 MDMin: 200 18:00:01 -4660.380292 0.0461 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.457967 Iterations: 14 Function evaluations: 28 Formation Energy: 3.105774581861624 Migration Energy: 1.2862587515573978 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2836907027610778, 3.109327044632437] [6, 1.3638076038964755, 3.106872985463724] [7, 1.2862587515573978, 3.105774581861624] [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: [1.2836907027610778, 1.3638076038964755] Fitting Results: (array([ 1.47385829, -23.77094869]), 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: [1.3638076038964755, 1.2862587515573978] Fitting Results: (array([ 1.15436464, 45.2396801 ]), 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: [1.2836907027610778, 1.3638076038964755, 1.2862587515573978] Fitting Results: (array([ 1.33063006, -3.73964804]), array([0.00395921]), 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: [3.109327044632437, 3.106872985463724] Fitting Results: (array([3.10350203, 0.72812745]), 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: [3.106872985463724, 3.105774581861624] Fitting Results: (array([3.10390643, 0.6407758 ]), 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: [3.109327044632437, 3.106872985463724, 3.105774581861624] Fitting Results: (array([3.10368332, 0.70277241]), array([6.34335426e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1543646404925099, 0.17626542348206575] Vacancy Formation Energy: [3.103906430853329, 0.0002231116542201761] 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" 1.1543646404925099 "source-unit" "eV" "source-std-uncert-value" 0.17626542348206575 } "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" 3.1465589627623562 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589627623562 "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" [ "Mo" ] } } { "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" 3.103906430853329 "source-unit" "eV" "source-std-uncert-value" 0.0002231116542201761 } "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" 3.1465589627623562 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589627623562 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620000000719495 "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" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589627623562 "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" [ "Mo" ] } } ]