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 Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_000 diamond [5.430545687675476] 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 12:23:35 -985.606725 1.6332 MDMin: 1 12:23:36 -985.855419 1.2988 MDMin: 2 12:23:36 -986.188089 0.6753 MDMin: 3 12:23:36 -986.337071 0.3429 MDMin: 4 12:23:36 -986.349996 0.3539 MDMin: 5 12:23:36 -986.375079 0.2494 MDMin: 6 12:23:37 -986.379509 0.2260 MDMin: 7 12:23:38 -986.381335 0.2873 MDMin: 8 12:23:39 -986.382869 0.3268 MDMin: 9 12:23:40 -986.384031 0.2978 MDMin: 10 12:23:41 -986.384504 0.2917 MDMin: 11 12:23:42 -986.384925 0.3403 MDMin: 12 12:23:44 -986.385141 0.3558 MDMin: 13 12:23:45 -986.385386 0.3499 MDMin: 14 12:23:46 -986.385498 0.3259 MDMin: 15 12:23:47 -986.385608 0.2956 MDMin: 16 12:23:48 -986.385669 0.4054 MDMin: 17 12:23:49 -986.385778 0.4872 MDMin: 18 12:23:50 -986.385842 0.5654 MDMin: 19 12:23:52 -986.385874 0.6809 MDMin: 20 12:23:52 -986.385888 0.5913 MDMin: 21 12:23:54 -986.385914 0.3445 MDMin: 22 12:23:55 -986.386064 0.2598 MDMin: 23 12:23:55 -986.386076 0.1727 MDMin: 24 12:23:56 -986.386072 0.1678 MDMin: 25 12:23:57 -986.386089 0.1654 MDMin: 26 12:23:58 -986.386131 0.1645 MDMin: 27 12:23:59 -986.386131 0.1627 MDMin: 28 12:24:00 -986.386126 0.1588 MDMin: 29 12:24:01 -986.386102 0.1551 MDMin: 30 12:24:03 -986.386151 0.1524 MDMin: 31 12:24:04 -986.386152 0.1493 MDMin: 32 12:24:05 -986.386151 0.1446 MDMin: 33 12:24:06 -986.386147 0.1391 MDMin: 34 12:24:07 -986.386152 0.1354 MDMin: 35 12:24:09 -986.386162 0.1336 MDMin: 36 12:24:10 -986.386164 0.1291 MDMin: 37 12:24:11 -986.386019 0.5432 MDMin: 38 12:24:12 -986.384588 0.5157 MDMin: 39 12:24:13 -986.381952 0.3657 MDMin: 40 12:24:14 -986.378030 0.2374 MDMin: 41 12:24:15 -986.373066 0.2275 MDMin: 42 12:24:16 -986.369652 0.3070 MDMin: 43 12:24:17 -986.368872 0.3809 MDMin: 44 12:24:18 -986.367219 0.5571 MDMin: 45 12:24:19 -986.365167 0.7133 MDMin: 46 12:24:20 -986.362958 0.8147 MDMin: 47 12:24:21 -986.361163 0.7001 MDMin: 48 12:24:22 -986.359773 0.3385 MDMin: 49 12:24:24 -986.359216 0.2813 MDMin: 50 12:24:25 -986.358141 0.2088 MDMin: 51 12:24:26 -986.356451 0.1543 MDMin: 52 12:24:28 -986.354994 0.1323 MDMin: 53 12:24:29 -986.354700 0.1291 MDMin: 54 12:24:30 -986.353654 0.1196 MDMin: 55 12:24:31 -986.353052 0.1193 MDMin: 56 12:24:32 -986.352019 0.1222 MDMin: 57 12:24:33 -986.350478 0.1515 MDMin: 58 12:24:34 -986.348945 0.1566 MDMin: 59 12:24:36 -986.348133 0.1494 MDMin: 60 12:24:38 -986.347377 0.1353 MDMin: 61 12:24:39 -986.346174 0.1042 MDMin: 62 12:24:40 -986.344585 0.0652 MDMin: 63 12:24:41 -986.343498 0.0584 MDMin: 64 12:24:42 -986.342977 0.0580 MDMin: 65 12:24:43 -986.341820 0.0572 MDMin: 66 12:24:45 -986.340001 0.0561 MDMin: 67 12:24:47 -986.337511 0.0621 MDMin: 68 12:24:48 -986.334761 0.0633 MDMin: 69 12:24:49 -986.334101 0.0630 MDMin: 70 12:24:51 -986.333761 0.0628 MDMin: 71 12:24:52 -986.332856 0.0667 MDMin: 72 12:24:53 -986.331530 0.0772 MDMin: 73 12:24:54 -986.330043 0.0902 MDMin: 74 12:24:55 -986.329114 0.0996 MDMin: 75 12:24:57 -986.328662 0.1047 MDMin: 76 12:24:58 -986.327829 0.1149 MDMin: 77 12:25:00 -986.326631 0.1316 MDMin: 78 12:25:01 -986.325232 0.1553 MDMin: 79 12:25:03 -986.324072 0.1791 MDMin: 80 12:25:04 -986.323550 0.1913 MDMin: 81 12:25:06 -986.323023 0.2038 MDMin: 82 12:25:06 -986.322248 0.2205 MDMin: 83 12:25:07 -986.321298 0.2352 MDMin: 84 12:25:08 -986.320439 0.2382 MDMin: 85 12:25:09 -986.319954 0.2338 MDMin: 86 12:25:10 -986.319483 0.2278 MDMin: 87 12:25:10 -986.318835 0.2341 MDMin: 88 12:25:11 -986.318144 0.2515 MDMin: 89 12:25:12 -986.317717 0.2708 MDMin: 90 12:25:14 -986.317593 0.2880 MDMin: 91 12:25:15 -986.317725 0.3121 MDMin: 92 12:25:17 -986.318554 0.3522 MDMin: 93 12:25:18 -986.320915 0.4024 MDMin: 94 12:25:19 -986.325362 0.4072 MDMin: 95 12:25:21 -986.331720 0.3728 MDMin: 96 12:25:21 -986.340588 0.3320 MDMin: 97 12:25:22 -986.353853 0.3211 MDMin: 98 12:25:25 -986.371908 0.3381 MDMin: 99 12:25:26 -986.391784 0.3346 MDMin: 100 12:25:28 -986.410114 0.3164 MDMin: 101 12:25:31 -986.426733 0.2897 MDMin: 102 12:25:32 -986.442304 0.2566 MDMin: 103 12:25:34 -986.455777 0.2220 MDMin: 104 12:25:35 -986.465977 0.2040 MDMin: 105 12:25:37 -986.473703 0.2026 MDMin: 106 12:25:37 -986.480345 0.2018 MDMin: 107 12:25:37 -986.484847 0.5898 MDMin: 108 12:25:38 -986.483349 0.6202 MDMin: 109 12:25:39 -986.480324 0.6942 MDMin: 110 12:25:41 -986.475982 0.7594 MDMin: 111 12:25:43 -986.470675 0.3335 MDMin: 112 12:25:45 -986.466034 0.2422 MDMin: 113 12:25:46 -986.466621 0.2313 MDMin: 114 12:25:47 -986.464476 0.1995 MDMin: 115 12:25:49 -986.463800 0.1882 MDMin: 116 12:25:50 -986.461378 0.1651 MDMin: 117 12:25:52 -986.457676 0.1360 MDMin: 118 12:25:53 -986.453427 0.1140 MDMin: 119 12:25:54 -986.452063 0.1157 MDMin: 120 12:25:56 -986.450925 0.1175 MDMin: 121 12:25:57 -986.448684 0.1222 MDMin: 122 12:25:58 -986.445392 0.1318 MDMin: 123 12:25:59 -986.441277 0.1543 MDMin: 124 12:26:00 -986.437846 0.1356 MDMin: 125 12:26:02 -986.437981 0.1275 MDMin: 126 12:26:04 -986.435973 0.0982 MDMin: 127 12:26:05 -986.433066 0.0878 MDMin: 128 12:26:06 -986.430121 0.0856 MDMin: 129 12:26:07 -986.429515 0.0852 MDMin: 130 12:26:08 -986.428133 0.0857 MDMin: 131 12:26:09 -986.426102 0.1008 MDMin: 132 12:26:10 -986.423931 0.1271 MDMin: 133 12:26:12 -986.422546 0.1531 MDMin: 134 12:26:13 -986.420963 0.3422 MDMin: 135 12:26:14 -986.419633 0.3185 MDMin: 136 12:26:15 -986.416373 0.2748 MDMin: 137 12:26:16 -986.411037 0.2423 MDMin: 138 12:26:18 -986.403967 0.2260 MDMin: 139 12:26:19 -986.398253 0.2032 MDMin: 140 12:26:20 -986.396844 0.1937 MDMin: 141 12:26:21 -986.394011 0.1681 MDMin: 142 12:26:23 -986.389963 0.1503 MDMin: 143 12:26:24 -986.384986 0.1732 MDMin: 144 12:26:25 -986.379652 0.1690 MDMin: 145 12:26:27 -986.375902 0.2084 MDMin: 146 12:26:28 -986.374822 0.2209 MDMin: 147 12:26:30 -986.372685 0.2336 MDMin: 148 12:26:31 -986.369655 0.2142 MDMin: 149 12:26:32 -986.365914 0.1820 MDMin: 150 12:26:33 -986.362040 0.1968 MDMin: 151 12:26:35 -986.360807 0.2065 MDMin: 152 12:26:36 -986.360326 0.2108 MDMin: 153 12:26:37 -986.358992 0.2235 MDMin: 154 12:26:38 -986.357217 0.2390 MDMin: 155 12:26:41 -986.355515 0.2498 MDMin: 156 12:26:42 -986.354347 0.2504 MDMin: 157 12:26:43 -986.353622 0.2457 MDMin: 158 12:26:44 -986.352723 0.2320 MDMin: 159 12:26:45 -986.351618 0.2007 MDMin: 160 12:26:46 -986.350632 0.1598 MDMin: 161 12:26:47 -986.350140 0.1375 MDMin: 162 12:26:49 -986.349708 0.1163 MDMin: 163 12:26:51 -986.349250 0.0911 MDMin: 164 12:26:52 -986.349204 0.1080 MDMin: 165 12:26:54 -986.349934 0.1249 MDMin: 166 12:26:56 -986.351099 0.1410 MDMin: 167 12:26:58 -986.353799 0.1789 MDMin: 168 12:27:00 -986.359964 0.2299 MDMin: 169 12:27:02 -986.371347 0.2801 MDMin: 170 12:27:04 -986.386432 0.3106 MDMin: 171 12:27:05 -986.400606 0.3229 MDMin: 172 12:27:06 -986.414114 0.3537 MDMin: 173 12:27:07 -986.429180 0.3750 MDMin: 174 12:27:09 -986.444038 0.3748 MDMin: 175 12:27:10 -986.455680 0.4011 MDMin: 176 12:27:11 -986.464685 0.4380 MDMin: 177 12:27:12 -986.472444 0.4870 MDMin: 178 12:27:14 -986.479278 0.5561 MDMin: 179 12:27:15 -986.485187 0.6184 MDMin: 180 12:27:16 -986.490324 0.5495 MDMin: 181 12:27:17 -986.494738 0.4284 MDMin: 182 12:27:19 -986.498052 0.3567 MDMin: 183 12:27:20 -986.500793 0.3112 MDMin: 184 12:27:21 -986.503652 0.2707 MDMin: 185 12:27:22 -986.506514 0.2342 MDMin: 186 12:27:22 -986.508893 0.2058 MDMin: 187 12:27:23 -986.510794 0.1841 MDMin: 188 12:27:24 -986.512659 0.1628 MDMin: 189 12:27:25 -986.514618 0.1439 MDMin: 190 12:27:26 -986.516440 0.1466 MDMin: 191 12:27:27 -986.517931 0.1481 MDMin: 192 12:27:28 -986.519297 0.1481 MDMin: 193 12:27:29 -986.520746 0.1466 MDMin: 194 12:27:30 -986.522206 0.1428 MDMin: 195 12:27:31 -986.523474 0.1380 MDMin: 196 12:27:33 -986.524565 0.1321 MDMin: 197 12:27:34 -986.525683 0.1327 MDMin: 198 12:27:35 -986.523638 0.6680 MDMin: 199 12:27:35 -986.522006 0.7045 MDMin: 200 12:27:36 -986.518628 0.7376 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 986.952915 Iterations: 17 Function evaluations: 34 Formation Energy: 3.82651704975342 Migration Energy: -0.3184988821049046 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:27:44 -2349.217763 1.6331 MDMin: 1 12:27:45 -2349.466438 1.2986 MDMin: 2 12:27:47 -2349.799038 0.6742 MDMin: 3 12:27:49 -2349.948018 0.3406 MDMin: 4 12:27:51 -2349.961500 0.3548 MDMin: 5 12:27:53 -2349.987224 0.2514 MDMin: 6 12:27:54 -2349.992246 0.2292 MDMin: 7 12:27:56 -2349.994637 0.2931 MDMin: 8 12:27:57 -2349.996640 0.3349 MDMin: 9 12:27:59 -2349.998664 0.3036 MDMin: 10 12:28:01 -2349.999407 0.3046 MDMin: 11 12:28:03 -2350.000164 0.3593 MDMin: 12 12:28:05 -2350.000570 0.3709 MDMin: 13 12:28:06 -2350.000962 0.3559 MDMin: 14 12:28:08 -2350.001161 0.3279 MDMin: 15 12:28:09 -2350.001369 0.2803 MDMin: 16 12:28:11 -2350.001516 0.3821 MDMin: 17 12:28:12 -2350.001725 0.4688 MDMin: 18 12:28:13 -2350.001875 0.5476 MDMin: 19 12:28:15 -2350.001960 0.6664 MDMin: 20 12:28:17 -2350.002022 0.6341 MDMin: 21 12:28:19 -2350.002085 0.3195 MDMin: 22 12:28:20 -2350.002294 0.2139 MDMin: 23 12:28:22 -2350.002337 0.1735 MDMin: 24 12:28:24 -2350.002366 0.1709 MDMin: 25 12:28:26 -2350.002394 0.1701 MDMin: 26 12:28:28 -2350.002451 0.1700 MDMin: 27 12:28:30 -2350.002466 0.1699 MDMin: 28 12:28:31 -2350.002480 0.1694 MDMin: 29 12:28:33 -2350.002484 0.1682 MDMin: 30 12:28:35 -2350.002513 0.1664 MDMin: 31 12:28:36 -2350.002519 0.1646 MDMin: 32 12:28:38 -2350.002526 0.1624 MDMin: 33 12:28:39 -2350.002531 0.1599 MDMin: 34 12:28:40 -2350.002538 0.1581 MDMin: 35 12:28:42 -2350.002544 0.1567 MDMin: 36 12:28:45 -2350.002549 0.1536 MDMin: 37 12:28:47 -2350.002556 0.1475 MDMin: 38 12:28:48 -2350.001646 0.5587 MDMin: 39 12:28:50 -2350.000420 0.5312 MDMin: 40 12:28:52 -2349.998058 0.3897 MDMin: 41 12:28:53 -2349.994580 0.2546 MDMin: 42 12:28:55 -2349.990779 0.2141 MDMin: 43 12:28:57 -2349.989309 0.2222 MDMin: 44 12:28:58 -2349.988496 0.2267 MDMin: 45 12:29:00 -2349.986763 0.3181 MDMin: 46 12:29:02 -2349.984357 0.5437 MDMin: 47 12:29:05 -2349.981722 0.7303 MDMin: 48 12:29:07 -2349.979030 0.8491 MDMin: 49 12:29:08 -2349.976756 0.5878 MDMin: 50 12:29:10 -2349.975523 0.2757 MDMin: 51 12:29:12 -2349.975161 0.2582 MDMin: 52 12:29:13 -2349.974068 0.2029 MDMin: 53 12:29:15 -2349.972987 0.1542 MDMin: 54 12:29:17 -2349.972256 0.1515 MDMin: 55 12:29:18 -2349.971478 0.1505 MDMin: 56 12:29:20 -2349.970423 0.1775 MDMin: 57 12:29:22 -2349.969280 0.1934 MDMin: 58 12:29:24 -2349.968421 0.1854 MDMin: 59 12:29:26 -2349.967678 0.1652 MDMin: 60 12:29:27 -2349.966689 0.1272 MDMin: 61 12:29:28 -2349.965488 0.0827 MDMin: 62 12:29:29 -2349.964580 0.0657 MDMin: 63 12:29:30 -2349.963927 0.0651 MDMin: 64 12:29:32 -2349.962911 0.0642 MDMin: 65 12:29:33 -2349.961493 0.0629 MDMin: 66 12:29:35 -2349.960244 0.0618 MDMin: 67 12:29:35 -2349.959690 0.0614 MDMin: 68 12:29:36 -2349.958718 0.0617 MDMin: 69 12:29:37 -2349.957228 0.0615 MDMin: 70 12:29:39 -2349.955491 0.0608 MDMin: 71 12:29:40 -2349.954667 0.0604 MDMin: 72 12:29:41 -2349.954279 0.0602 MDMin: 73 12:29:43 -2349.953326 0.0596 MDMin: 74 12:29:44 -2349.951913 0.0588 MDMin: 75 12:29:46 -2349.950296 0.0567 MDMin: 76 12:29:47 -2349.949505 0.0560 MDMin: 77 12:29:49 -2349.949182 0.0557 MDMin: 78 12:29:51 -2349.948340 0.0548 MDMin: 79 12:29:52 -2349.947176 0.0655 MDMin: 80 12:29:54 -2349.946000 0.0844 MDMin: 81 12:29:56 -2349.945322 0.0973 MDMin: 82 12:29:57 -2349.944829 0.1082 MDMin: 83 12:29:58 -2349.944097 0.1266 MDMin: 84 12:30:00 -2349.943151 0.1556 MDMin: 85 12:30:01 -2349.942176 0.1942 MDMin: 86 12:30:03 -2349.941409 0.2333 MDMin: 87 12:30:04 -2349.940861 0.2672 MDMin: 88 12:30:05 -2349.940318 0.3050 MDMin: 89 12:30:07 -2349.939752 0.3469 MDMin: 90 12:30:08 -2349.939341 0.3748 MDMin: 91 12:30:10 -2349.939354 0.3671 MDMin: 92 12:30:11 -2349.939871 0.3724 MDMin: 93 12:30:12 -2349.941072 0.3910 MDMin: 94 12:30:13 -2349.943863 0.4190 MDMin: 95 12:30:14 -2349.949622 0.4623 MDMin: 96 12:30:15 -2349.958892 0.5120 MDMin: 97 12:30:16 -2349.970945 0.4932 MDMin: 98 12:30:17 -2349.986174 0.4174 MDMin: 99 12:30:18 -2350.004908 0.3443 MDMin: 100 12:30:20 -2350.025188 0.3331 MDMin: 101 12:30:21 -2350.044081 0.3093 MDMin: 102 12:30:23 -2350.060525 0.2796 MDMin: 103 12:30:24 -2350.074961 0.2468 MDMin: 104 12:30:26 -2350.087383 0.2202 MDMin: 105 12:30:27 -2350.097425 0.2157 MDMin: 106 12:30:29 -2350.105126 0.2134 MDMin: 107 12:30:30 -2350.111261 0.2125 MDMin: 108 12:30:33 -2350.116590 0.2125 MDMin: 109 12:30:34 -2350.121238 0.2105 MDMin: 110 12:30:35 -2350.118330 0.6109 MDMin: 111 12:30:36 -2350.116830 0.6464 MDMin: 112 12:30:37 -2350.113843 0.7231 MDMin: 113 12:30:39 -2350.109801 0.6999 MDMin: 114 12:30:40 -2350.105078 0.3029 MDMin: 115 12:30:41 -2350.101517 0.2332 MDMin: 116 12:30:43 -2350.101213 0.2250 MDMin: 117 12:30:44 -2350.099327 0.2005 MDMin: 118 12:30:45 -2350.098666 0.1928 MDMin: 119 12:30:46 -2350.096694 0.1740 MDMin: 120 12:30:47 -2350.093936 0.1528 MDMin: 121 12:30:48 -2350.091397 0.1394 MDMin: 122 12:30:49 -2350.090313 0.1345 MDMin: 123 12:30:50 -2350.088609 0.1281 MDMin: 124 12:30:51 -2350.086087 0.1210 MDMin: 125 12:30:51 -2350.083259 0.1294 MDMin: 126 12:30:52 -2350.081767 0.1352 MDMin: 127 12:30:53 -2350.080836 0.1395 MDMin: 128 12:30:54 -2350.078514 0.3509 MDMin: 129 12:30:54 -2350.076826 0.3123 MDMin: 130 12:30:55 -2350.073172 0.2576 MDMin: 131 12:30:56 -2350.067506 0.2338 MDMin: 132 12:30:57 -2350.060546 0.2068 MDMin: 133 12:30:57 -2350.053149 0.1797 MDMin: 134 12:30:58 -2350.046578 0.1894 MDMin: 135 12:30:59 -2350.045112 0.1904 MDMin: 136 12:31:00 -2350.042480 0.1940 MDMin: 137 12:31:01 -2350.038461 0.2005 MDMin: 138 12:31:02 -2350.033367 0.2087 MDMin: 139 12:31:03 -2350.029362 0.2166 MDMin: 140 12:31:04 -2350.028462 0.2183 MDMin: 141 12:31:05 -2350.026098 0.2227 MDMin: 142 12:31:06 -2350.023092 0.2279 MDMin: 143 12:31:08 -2350.020307 0.2307 MDMin: 144 12:31:09 -2350.018883 0.2352 MDMin: 145 12:31:11 -2350.017632 0.2403 MDMin: 146 12:31:12 -2350.015770 0.1081 MDMin: 147 12:31:13 -2350.014652 0.0986 MDMin: 148 12:31:14 -2350.012289 0.1036 MDMin: 149 12:31:15 -2350.008772 0.1293 MDMin: 150 12:31:16 -2350.004485 0.1853 MDMin: 151 12:31:18 -2349.999958 0.1861 MDMin: 152 12:31:19 -2349.995455 0.1530 MDMin: 153 12:31:20 -2349.992531 0.1624 MDMin: 154 12:31:21 -2349.992044 0.1641 MDMin: 155 12:31:22 -2349.990351 0.1696 MDMin: 156 12:31:24 -2349.989249 0.1745 MDMin: 157 12:31:25 -2349.987754 0.1831 MDMin: 158 12:31:26 -2349.985829 0.1981 MDMin: 159 12:31:27 -2349.984070 0.2149 MDMin: 160 12:31:28 -2349.983092 0.2243 MDMin: 161 12:31:29 -2349.982224 0.2319 MDMin: 162 12:31:30 -2349.981208 0.2579 MDMin: 163 12:31:31 -2349.979898 0.2436 MDMin: 164 12:31:32 -2349.978178 0.2343 MDMin: 165 12:31:33 -2349.976371 0.1960 MDMin: 166 12:31:34 -2349.975265 0.2006 MDMin: 167 12:31:34 -2349.974955 0.2113 MDMin: 168 12:31:35 -2349.974230 0.1719 MDMin: 169 12:31:35 -2349.973256 0.1486 MDMin: 170 12:31:36 -2349.972299 0.1271 MDMin: 171 12:31:37 -2349.971871 0.1159 MDMin: 172 12:31:37 -2349.971425 0.1142 MDMin: 173 12:31:38 -2349.970782 0.1104 MDMin: 174 12:31:39 -2349.968979 0.2512 MDMin: 175 12:31:39 -2349.968304 0.1644 MDMin: 176 12:31:40 -2349.966701 0.1215 MDMin: 177 12:31:40 -2349.964534 0.0817 MDMin: 178 12:31:40 -2349.962083 0.1431 MDMin: 179 12:31:42 -2349.960621 0.0877 MDMin: 180 12:31:43 -2349.959913 0.0371 MDMin: 181 12:31:44 -2349.958671 0.0366 MDMin: 182 12:31:45 -2349.956936 0.0450 MDMin: 183 12:31:47 -2349.954988 0.0552 MDMin: 184 12:31:48 -2349.953852 0.0624 MDMin: 185 12:31:49 -2349.953462 0.0650 MDMin: 186 12:31:50 -2349.952521 0.0709 MDMin: 187 12:31:51 -2349.951229 0.0789 MDMin: 188 12:31:52 -2349.949802 0.0869 MDMin: 189 12:31:53 -2349.948852 0.0916 MDMin: 190 12:31:55 -2349.948406 0.0935 MDMin: 191 12:31:56 -2349.947650 0.0948 MDMin: 192 12:31:57 -2349.946571 0.0909 MDMin: 193 12:31:58 -2349.945311 0.0834 MDMin: 194 12:31:59 -2349.944487 0.0893 MDMin: 195 12:32:00 -2349.944256 0.0915 MDMin: 196 12:32:01 -2349.943595 0.0966 MDMin: 197 12:32:02 -2349.942659 0.1039 MDMin: 198 12:32:03 -2349.941590 0.1132 MDMin: 199 12:32:05 -2349.940881 0.1208 MDMin: 200 12:32:06 -2349.940642 0.1241 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2350.602274 Iterations: 15 Function evaluations: 30 Formation Energy: 3.826508688303875 Migration Energy: -0.3565169158214303 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:32:12 -4597.333666 1.6332 MDMin: 1 12:32:13 -4597.582384 1.2986 MDMin: 2 12:32:15 -4597.914970 0.6750 MDMin: 3 12:32:16 -4598.063943 0.3428 MDMin: 4 12:32:18 -4598.077395 0.3551 MDMin: 5 12:32:20 -4598.103133 0.2491 MDMin: 6 12:32:22 -4598.108208 0.2268 MDMin: 7 12:32:24 -4598.110734 0.2889 MDMin: 8 12:32:25 -4598.112778 0.3301 MDMin: 9 12:32:27 -4598.114885 0.2996 MDMin: 10 12:32:29 -4598.115720 0.2937 MDMin: 11 12:32:30 -4598.116608 0.3492 MDMin: 12 12:32:32 -4598.117128 0.3654 MDMin: 13 12:32:33 -4598.117569 0.3530 MDMin: 14 12:32:35 -4598.117828 0.3270 MDMin: 15 12:32:36 -4598.118117 0.2904 MDMin: 16 12:32:38 -4598.118345 0.3929 MDMin: 17 12:32:40 -4598.118601 0.4806 MDMin: 18 12:32:41 -4598.118791 0.5587 MDMin: 19 12:32:43 -4598.118926 0.6739 MDMin: 20 12:32:45 -4598.119046 0.6141 MDMin: 21 12:32:46 -4598.119158 0.3454 MDMin: 22 12:32:47 -4598.119385 0.2384 MDMin: 23 12:32:49 -4598.119459 0.1696 MDMin: 24 12:32:50 -4598.119528 0.1666 MDMin: 25 12:32:52 -4598.119590 0.1656 MDMin: 26 12:32:53 -4598.119663 0.1655 MDMin: 27 12:32:55 -4598.119702 0.1657 MDMin: 28 12:32:56 -4598.119750 0.1659 MDMin: 29 12:32:57 -4598.119782 0.1669 MDMin: 30 12:32:58 -4598.119824 0.1665 MDMin: 31 12:32:59 -4598.119845 0.1650 MDMin: 32 12:33:01 -4598.119873 0.1637 MDMin: 33 12:33:02 -4598.119898 0.1629 MDMin: 34 12:33:04 -4598.119918 0.1624 MDMin: 35 12:33:05 -4598.119932 0.1619 MDMin: 36 12:33:06 -4598.119949 0.1606 MDMin: 37 12:33:08 -4598.119972 0.1576 MDMin: 38 12:33:09 -4598.119991 0.1529 MDMin: 39 12:33:10 -4598.118897 0.5642 MDMin: 40 12:33:11 -4598.117772 0.5347 MDMin: 41 12:33:13 -4598.115532 0.3977 MDMin: 42 12:33:14 -4598.112216 0.2548 MDMin: 43 12:33:16 -4598.108158 0.2076 MDMin: 44 12:33:18 -4598.105140 0.2738 MDMin: 45 12:33:19 -4598.104343 0.3228 MDMin: 46 12:33:21 -4598.102769 0.4890 MDMin: 47 12:33:22 -4598.100695 0.6998 MDMin: 48 12:33:23 -4598.098454 0.8090 MDMin: 49 12:33:24 -4598.096520 0.7398 MDMin: 50 12:33:26 -4598.095542 0.5831 MDMin: 51 12:33:27 -4598.094854 0.4632 MDMin: 52 12:33:28 -4598.093864 0.2693 MDMin: 53 12:33:29 -4598.092685 0.1972 MDMin: 54 12:33:30 -4598.091888 0.1630 MDMin: 55 12:33:31 -4598.091309 0.1612 MDMin: 56 12:33:33 -4598.090400 0.1769 MDMin: 57 12:33:34 -4598.089152 0.2102 MDMin: 58 12:33:36 -4598.088051 0.1953 MDMin: 59 12:33:37 -4598.087447 0.1754 MDMin: 60 12:33:39 -4598.086612 0.1374 MDMin: 61 12:33:41 -4598.085381 0.0822 MDMin: 62 12:33:42 -4598.084179 0.0699 MDMin: 63 12:33:43 -4598.083608 0.0693 MDMin: 64 12:33:43 -4598.082698 0.0683 MDMin: 65 12:33:44 -4598.081308 0.0668 MDMin: 66 12:33:45 -4598.079796 0.0651 MDMin: 67 12:33:46 -4598.079126 0.0652 MDMin: 68 12:33:46 -4598.078467 0.0650 MDMin: 69 12:33:47 -4598.077378 0.0646 MDMin: 70 12:33:48 -4598.075908 0.0635 MDMin: 71 12:33:49 -4598.074681 0.0626 MDMin: 72 12:33:49 -4598.074204 0.0623 MDMin: 73 12:33:50 -4598.073273 0.0617 MDMin: 74 12:33:50 -4598.071842 0.0606 MDMin: 75 12:33:51 -4598.069986 0.0592 MDMin: 76 12:33:51 -4598.068539 0.0580 MDMin: 77 12:33:52 -4598.068257 0.0576 MDMin: 78 12:33:52 -4598.067357 0.0555 MDMin: 79 12:33:53 -4598.066666 0.0544 MDMin: 80 12:33:54 -4598.066043 0.0535 MDMin: 81 12:33:55 -4598.065285 0.0525 MDMin: 82 12:33:56 -4598.064428 0.0515 MDMin: 83 12:33:56 -4598.063688 0.0507 MDMin: 84 12:33:57 -4598.063115 0.0571 MDMin: 85 12:33:58 -4598.062492 0.0696 MDMin: 86 12:33:59 -4598.061755 0.0868 MDMin: 87 12:34:00 -4598.061000 0.1084 MDMin: 88 12:34:00 -4598.060354 0.1318 MDMin: 89 12:34:01 -4598.059807 0.1577 MDMin: 90 12:34:02 -4598.059295 0.1916 MDMin: 91 12:34:03 -4598.058885 0.2372 MDMin: 92 12:34:04 -4598.058777 0.2949 MDMin: 93 12:34:04 -4598.059259 0.3592 MDMin: 94 12:34:05 -4598.060702 0.4186 MDMin: 95 12:34:06 -4598.063679 0.4539 MDMin: 96 12:34:07 -4598.069052 0.4446 MDMin: 97 12:34:07 -4598.077610 0.4678 MDMin: 98 12:34:08 -4598.089489 0.5011 MDMin: 99 12:34:09 -4598.105222 0.5468 MDMin: 100 12:34:10 -4598.124699 0.5922 MDMin: 101 12:34:11 -4598.145782 0.5174 MDMin: 102 12:34:12 -4598.164977 0.4013 MDMin: 103 12:34:13 -4598.179711 0.3311 MDMin: 104 12:34:13 -4598.192815 0.2880 MDMin: 105 12:34:14 -4598.205881 0.2557 MDMin: 106 12:34:15 -4598.216902 0.2343 MDMin: 107 12:34:16 -4598.223733 0.2233 MDMin: 108 12:34:16 -4598.228944 0.2162 MDMin: 109 12:34:17 -4598.234590 0.2097 MDMin: 110 12:34:18 -4598.240075 0.2043 MDMin: 111 12:34:19 -4598.243799 0.1996 MDMin: 112 12:34:20 -4598.246105 0.1959 MDMin: 113 12:34:20 -4598.247307 0.2911 MDMin: 114 12:34:21 -4598.246985 0.2015 MDMin: 115 12:34:22 -4598.245951 0.1758 MDMin: 116 12:34:23 -4598.241704 0.6626 MDMin: 117 12:34:24 -4598.240686 0.6820 MDMin: 118 12:34:25 -4598.237970 0.7338 MDMin: 119 12:34:26 -4598.233936 0.7684 MDMin: 120 12:34:26 -4598.229259 0.3955 MDMin: 121 12:34:27 -4598.225915 0.2820 MDMin: 122 12:34:27 -4598.225115 0.2645 MDMin: 123 12:34:28 -4598.222613 0.2216 MDMin: 124 12:34:28 -4598.220373 0.1953 MDMin: 125 12:34:29 -4598.218289 0.1775 MDMin: 126 12:34:29 -4598.216089 0.1620 MDMin: 127 12:34:29 -4598.213800 0.1488 MDMin: 128 12:34:30 -4598.211690 0.1403 MDMin: 129 12:34:30 -4598.209793 0.1357 MDMin: 130 12:34:30 -4598.207820 0.1341 MDMin: 131 12:34:31 -4598.205357 0.2349 MDMin: 132 12:34:31 -4598.204236 0.2263 MDMin: 133 12:34:32 -4598.201387 0.2235 MDMin: 134 12:34:33 -4598.197073 0.1966 MDMin: 135 12:34:33 -4598.191589 0.1611 MDMin: 136 12:34:34 -4598.186147 0.1781 MDMin: 137 12:34:34 -4598.184378 0.1873 MDMin: 138 12:34:35 -4598.182304 0.1997 MDMin: 139 12:34:36 -4598.179181 0.2203 MDMin: 140 12:34:37 -4598.175358 0.2468 MDMin: 141 12:34:38 -4598.171961 0.2681 MDMin: 142 12:34:38 -4598.169758 0.1945 MDMin: 143 12:34:39 -4598.169056 0.1603 MDMin: 144 12:34:40 -4598.166968 0.1219 MDMin: 145 12:34:41 -4598.163433 0.1329 MDMin: 146 12:34:42 -4598.159295 0.1433 MDMin: 147 12:34:42 -4598.157640 0.1474 MDMin: 148 12:34:43 -4598.156321 0.1506 MDMin: 149 12:34:44 -4598.153917 0.1566 MDMin: 150 12:34:45 -4598.150247 0.1741 MDMin: 151 12:34:45 -4598.148861 0.1793 MDMin: 152 12:34:46 -4598.146197 0.1880 MDMin: 153 12:34:47 -4598.142363 0.1985 MDMin: 154 12:34:47 -4598.137721 0.2153 MDMin: 155 12:34:47 -4598.133647 0.1532 MDMin: 156 12:34:48 -4598.133214 0.1551 MDMin: 157 12:34:48 -4598.131579 0.1609 MDMin: 158 12:34:48 -4598.130066 0.1661 MDMin: 159 12:34:48 -4598.128315 0.1733 MDMin: 160 12:34:49 -4598.126362 0.1838 MDMin: 161 12:34:49 -4598.124545 0.1965 MDMin: 162 12:34:49 -4598.123022 0.2090 MDMin: 163 12:34:50 -4598.121543 0.2207 MDMin: 164 12:34:50 -4598.119813 0.2292 MDMin: 165 12:34:50 -4598.118948 0.2262 MDMin: 166 12:34:50 -4598.117195 0.2143 MDMin: 167 12:34:51 -4598.114629 0.1820 MDMin: 168 12:34:51 -4598.111450 0.1223 MDMin: 169 12:34:52 -4598.108368 0.1417 MDMin: 170 12:34:52 -4598.107768 0.1487 MDMin: 171 12:34:53 -4598.107222 0.1539 MDMin: 172 12:34:53 -4598.106112 0.1600 MDMin: 173 12:34:54 -4598.104462 0.1611 MDMin: 174 12:34:54 -4598.102313 0.1503 MDMin: 175 12:34:55 -4598.099988 0.1287 MDMin: 176 12:34:55 -4598.099427 0.1137 MDMin: 177 12:34:56 -4598.099022 0.1063 MDMin: 178 12:34:57 -4598.098071 0.0888 MDMin: 179 12:34:57 -4598.096587 0.0643 MDMin: 180 12:34:58 -4598.094606 0.0745 MDMin: 181 12:34:58 -4598.092843 0.0859 MDMin: 182 12:34:59 -4598.092545 0.0887 MDMin: 183 12:35:00 -4598.091581 0.0964 MDMin: 184 12:35:00 -4598.090388 0.1065 MDMin: 185 12:35:01 -4598.089350 0.1158 MDMin: 186 12:35:02 -4598.088792 0.1215 MDMin: 187 12:35:03 -4598.088148 0.1274 MDMin: 188 12:35:03 -4598.087265 0.1346 MDMin: 189 12:35:04 -4598.086253 0.1412 MDMin: 190 12:35:05 -4598.085445 0.1450 MDMin: 191 12:35:06 -4598.084961 0.1463 MDMin: 192 12:35:07 -4598.084352 0.1460 MDMin: 193 12:35:08 -4598.083547 0.1424 MDMin: 194 12:35:08 -4598.082706 0.1359 MDMin: 195 12:35:09 -4598.081756 0.4889 MDMin: 196 12:35:09 -4598.081272 0.4516 MDMin: 197 12:35:10 -4598.080118 0.1325 MDMin: 198 12:35:11 -4598.078150 0.0560 MDMin: 199 12:35:11 -4598.075957 0.0517 MDMin: 200 12:35:12 -4598.074368 0.0645 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4598.736114 Iterations: 16 Function evaluations: 32 Formation Energy: 3.826509515046382 Migration Energy: -0.3743788515439519 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.3184988821049046, 3.82651704975342] [4, -0.3565169158214303, 3.826508688303875] [5, -0.3743788515439519, 3.826509515046382] [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: [-0.3184988821049046, -0.3565169158214303] Fitting Results: (array([-0.38425981, 1.77554493]), 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: [-0.3565169158214303, -0.3743788515439519] Fitting Results: (array([-0.39311924, 2.34254895]), 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: [-0.3184988821049046, -0.3565169158214303, -0.3743788515439519] Fitting Results: (array([-0.38805802, 1.89211272]), array([6.30237057e-06]), 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: [3.82651704975342, 3.826508688303875] Fitting Results: (array([3.82650259e+00, 3.90502292e-04]), 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: [3.826508688303875, 3.826509515046382] Fitting Results: (array([ 3.82651038e+00, -1.08425247e-04]), 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: [3.82651704975342, 3.826508688303875, 3.826509515046382] Fitting Results: (array([3.82650593e+00, 2.87930037e-04]), array([4.87985155e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.3931192431216793, 0.0050612227139373855] Vacancy Formation Energy: [3.8265103824483546, 4.453554643291113e-06] 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" -0.3931192431216793 "source-unit" "eV" "source-std-uncert-value" 0.0050612227139373855 } "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" 5.430545687675476 "source-unit" "angstrom" } "host-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-c" { "source-value" 5.430545687675476 "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" 3.8265103824483546 "source-unit" "eV" "source-std-uncert-value" 4.453554643291113e-06 } "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" 5.430545687675476 "source-unit" "angstrom" } "host-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "host-c" { "source-value" 5.430545687675476 "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" -36.85436032096874 "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" 5.430545687675476 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430545687675476 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430545687675476 "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" ] } } ]