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 MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 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 12:20:53 -985.606725 1.6332 MDMin: 1 12:20:53 -985.855419 1.2988 MDMin: 2 12:20:54 -986.188089 0.6753 MDMin: 3 12:20:54 -986.337071 0.3429 MDMin: 4 12:20:54 -986.349996 0.3539 MDMin: 5 12:20:55 -986.375079 0.2494 MDMin: 6 12:20:56 -986.379509 0.2260 MDMin: 7 12:20:56 -986.381335 0.2873 MDMin: 8 12:20:56 -986.382869 0.3268 MDMin: 9 12:20:56 -986.384031 0.2978 MDMin: 10 12:20:57 -986.384504 0.2917 MDMin: 11 12:20:58 -986.384925 0.3403 MDMin: 12 12:20:59 -986.385141 0.3558 MDMin: 13 12:21:00 -986.385386 0.3499 MDMin: 14 12:21:01 -986.385498 0.3259 MDMin: 15 12:21:02 -986.385608 0.2956 MDMin: 16 12:21:03 -986.385669 0.4054 MDMin: 17 12:21:04 -986.385778 0.4872 MDMin: 18 12:21:06 -986.385842 0.5654 MDMin: 19 12:21:07 -986.385874 0.6809 MDMin: 20 12:21:08 -986.385888 0.5913 MDMin: 21 12:21:09 -986.385914 0.3445 MDMin: 22 12:21:10 -986.386064 0.2598 MDMin: 23 12:21:10 -986.386076 0.1727 MDMin: 24 12:21:11 -986.386072 0.1678 MDMin: 25 12:21:12 -986.386089 0.1654 MDMin: 26 12:21:13 -986.386131 0.1645 MDMin: 27 12:21:14 -986.386131 0.1627 MDMin: 28 12:21:14 -986.386126 0.1588 MDMin: 29 12:21:15 -986.386102 0.1551 MDMin: 30 12:21:16 -986.386151 0.1524 MDMin: 31 12:21:18 -986.386152 0.1493 MDMin: 32 12:21:19 -986.386151 0.1446 MDMin: 33 12:21:20 -986.386147 0.1391 MDMin: 34 12:21:22 -986.386152 0.1354 MDMin: 35 12:21:23 -986.386162 0.1336 MDMin: 36 12:21:24 -986.386164 0.1291 MDMin: 37 12:21:25 -986.386019 0.5432 MDMin: 38 12:21:27 -986.384588 0.5157 MDMin: 39 12:21:28 -986.381952 0.3657 MDMin: 40 12:21:29 -986.378030 0.2374 MDMin: 41 12:21:30 -986.373066 0.2275 MDMin: 42 12:21:31 -986.369652 0.3070 MDMin: 43 12:21:32 -986.368872 0.3809 MDMin: 44 12:21:33 -986.367219 0.5571 MDMin: 45 12:21:34 -986.365167 0.7133 MDMin: 46 12:21:35 -986.362958 0.8147 MDMin: 47 12:21:36 -986.361163 0.7001 MDMin: 48 12:21:38 -986.359773 0.3385 MDMin: 49 12:21:38 -986.359216 0.2813 MDMin: 50 12:21:40 -986.358141 0.2088 MDMin: 51 12:21:40 -986.356451 0.1543 MDMin: 52 12:21:42 -986.354994 0.1323 MDMin: 53 12:21:42 -986.354700 0.1291 MDMin: 54 12:21:43 -986.353654 0.1196 MDMin: 55 12:21:44 -986.353052 0.1193 MDMin: 56 12:21:45 -986.352019 0.1222 MDMin: 57 12:21:47 -986.350478 0.1515 MDMin: 58 12:21:47 -986.348945 0.1566 MDMin: 59 12:21:48 -986.348133 0.1494 MDMin: 60 12:21:49 -986.347377 0.1353 MDMin: 61 12:21:50 -986.346174 0.1042 MDMin: 62 12:21:51 -986.344585 0.0652 MDMin: 63 12:21:52 -986.343498 0.0584 MDMin: 64 12:21:53 -986.342977 0.0580 MDMin: 65 12:21:55 -986.341820 0.0572 MDMin: 66 12:21:56 -986.340001 0.0561 MDMin: 67 12:21:57 -986.337511 0.0621 MDMin: 68 12:21:58 -986.334761 0.0633 MDMin: 69 12:22:00 -986.334101 0.0630 MDMin: 70 12:22:00 -986.333761 0.0628 MDMin: 71 12:22:00 -986.332856 0.0667 MDMin: 72 12:22:01 -986.331530 0.0772 MDMin: 73 12:22:02 -986.330043 0.0902 MDMin: 74 12:22:03 -986.329114 0.0996 MDMin: 75 12:22:04 -986.328662 0.1047 MDMin: 76 12:22:05 -986.327829 0.1149 MDMin: 77 12:22:06 -986.326631 0.1316 MDMin: 78 12:22:06 -986.325232 0.1553 MDMin: 79 12:22:07 -986.324072 0.1791 MDMin: 80 12:22:08 -986.323550 0.1913 MDMin: 81 12:22:09 -986.323023 0.2038 MDMin: 82 12:22:10 -986.322248 0.2205 MDMin: 83 12:22:11 -986.321298 0.2352 MDMin: 84 12:22:11 -986.320439 0.2382 MDMin: 85 12:22:13 -986.319954 0.2338 MDMin: 86 12:22:14 -986.319483 0.2278 MDMin: 87 12:22:16 -986.318835 0.2341 MDMin: 88 12:22:17 -986.318144 0.2515 MDMin: 89 12:22:18 -986.317717 0.2708 MDMin: 90 12:22:19 -986.317593 0.2880 MDMin: 91 12:22:20 -986.317725 0.3121 MDMin: 92 12:22:22 -986.318554 0.3522 MDMin: 93 12:22:23 -986.320915 0.4024 MDMin: 94 12:22:24 -986.325362 0.4072 MDMin: 95 12:22:25 -986.331720 0.3728 MDMin: 96 12:22:26 -986.340588 0.3320 MDMin: 97 12:22:27 -986.353853 0.3211 MDMin: 98 12:22:28 -986.371909 0.3381 MDMin: 99 12:22:30 -986.391785 0.3346 MDMin: 100 12:22:31 -986.410114 0.3164 MDMin: 101 12:22:32 -986.426733 0.2897 MDMin: 102 12:22:33 -986.442304 0.2566 MDMin: 103 12:22:34 -986.455777 0.2220 MDMin: 104 12:22:34 -986.465977 0.2040 MDMin: 105 12:22:35 -986.473703 0.2026 MDMin: 106 12:22:36 -986.480346 0.2018 MDMin: 107 12:22:36 -986.484847 0.5898 MDMin: 108 12:22:36 -986.483348 0.6202 MDMin: 109 12:22:37 -986.480324 0.6942 MDMin: 110 12:22:38 -986.475982 0.7594 MDMin: 111 12:22:39 -986.470675 0.3335 MDMin: 112 12:22:40 -986.466034 0.2422 MDMin: 113 12:22:42 -986.466621 0.2313 MDMin: 114 12:22:42 -986.464476 0.1995 MDMin: 115 12:22:42 -986.463800 0.1882 MDMin: 116 12:22:43 -986.461378 0.1651 MDMin: 117 12:22:44 -986.457676 0.1360 MDMin: 118 12:22:46 -986.453426 0.1140 MDMin: 119 12:22:47 -986.452063 0.1157 MDMin: 120 12:22:47 -986.450925 0.1175 MDMin: 121 12:22:48 -986.448684 0.1222 MDMin: 122 12:22:49 -986.445392 0.1318 MDMin: 123 12:22:50 -986.441277 0.1543 MDMin: 124 12:22:51 -986.437844 0.1355 MDMin: 125 12:22:52 -986.437980 0.1275 MDMin: 126 12:22:53 -986.435971 0.0982 MDMin: 127 12:22:54 -986.433064 0.0878 MDMin: 128 12:22:54 -986.430118 0.0856 MDMin: 129 12:22:55 -986.429511 0.0852 MDMin: 130 12:22:56 -986.428131 0.0857 MDMin: 131 12:22:57 -986.426101 0.1008 MDMin: 132 12:22:58 -986.423933 0.1271 MDMin: 133 12:22:59 -986.422548 0.1531 MDMin: 134 12:23:00 -986.420965 0.3422 MDMin: 135 12:23:02 -986.419636 0.3185 MDMin: 136 12:23:03 -986.416377 0.2748 MDMin: 137 12:23:04 -986.411041 0.2423 MDMin: 138 12:23:06 -986.403972 0.2260 MDMin: 139 12:23:07 -986.398264 0.2032 MDMin: 140 12:23:08 -986.396858 0.1938 MDMin: 141 12:23:08 -986.394020 0.1682 MDMin: 142 12:23:09 -986.389968 0.1503 MDMin: 143 12:23:10 -986.384987 0.1732 MDMin: 144 12:23:11 -986.379653 0.1689 MDMin: 145 12:23:12 -986.375911 0.2084 MDMin: 146 12:23:13 -986.374835 0.2208 MDMin: 147 12:23:14 -986.372696 0.2335 MDMin: 148 12:23:15 -986.369664 0.2144 MDMin: 149 12:23:17 -986.365929 0.1820 MDMin: 150 12:23:17 -986.362113 0.1964 MDMin: 151 12:23:18 -986.360939 0.2056 MDMin: 152 12:23:19 -986.360385 0.2104 MDMin: 153 12:23:20 -986.359003 0.2235 MDMin: 154 12:23:21 -986.357078 0.2400 MDMin: 155 12:23:22 -986.355058 0.2504 MDMin: 156 12:23:23 -986.353706 0.2464 MDMin: 157 12:23:24 -986.353164 0.2405 MDMin: 158 12:23:24 -986.352260 0.2225 MDMin: 159 12:23:25 -986.351009 0.1785 MDMin: 160 12:23:26 -986.349726 0.1166 MDMin: 161 12:23:27 -986.349273 0.0944 MDMin: 162 12:23:27 -986.349158 0.0903 MDMin: 163 12:23:28 -986.349006 0.1018 MDMin: 164 12:23:29 -986.349479 0.1209 MDMin: 165 12:23:30 -986.351319 0.1485 MDMin: 166 12:23:30 -986.354160 0.1854 MDMin: 167 12:23:32 -986.358476 0.2220 MDMin: 168 12:23:33 -986.366365 0.2641 MDMin: 169 12:23:33 -986.379552 0.3019 MDMin: 170 12:23:34 -986.397023 0.3201 MDMin: 171 12:23:35 -986.414003 0.3545 MDMin: 172 12:23:36 -986.428088 0.3749 MDMin: 173 12:23:37 -986.441571 0.3753 MDMin: 174 12:23:38 -986.454514 0.3981 MDMin: 175 12:23:39 -986.464672 0.4375 MDMin: 176 12:23:40 -986.472345 0.4844 MDMin: 177 12:23:42 -986.478904 0.5473 MDMin: 178 12:23:44 -986.484853 0.6170 MDMin: 179 12:23:45 -986.490187 0.5687 MDMin: 180 12:23:45 -986.494806 0.4456 MDMin: 181 12:23:46 -986.498273 0.3670 MDMin: 182 12:23:47 -986.501072 0.3195 MDMin: 183 12:23:49 -986.504014 0.2772 MDMin: 184 12:23:50 -986.507011 0.2389 MDMin: 185 12:23:51 -986.509498 0.2093 MDMin: 186 12:23:52 -986.511425 0.1874 MDMin: 187 12:23:53 -986.513309 0.1662 MDMin: 188 12:23:54 -986.515328 0.1454 MDMin: 189 12:23:55 -986.517232 0.1478 MDMin: 190 12:23:56 -986.518778 0.1486 MDMin: 191 12:23:57 -986.520160 0.1482 MDMin: 192 12:23:58 -986.521629 0.1459 MDMin: 193 12:23:59 -986.523135 0.1417 MDMin: 194 12:24:00 -986.524452 0.1361 MDMin: 195 12:24:01 -986.525560 0.1303 MDMin: 196 12:24:02 -986.526687 0.1322 MDMin: 197 12:24:04 -986.523521 0.6704 MDMin: 198 12:24:06 -986.521861 0.7076 MDMin: 199 12:24:07 -986.518462 0.7359 MDMin: 200 12:24:07 -986.513449 0.4681 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 986.955530 Iterations: 15 Function evaluations: 30 Formation Energy: 3.8265170497794543 Migration Energy: -0.3211137186601718 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:24:09 -2349.217763 1.6331 MDMin: 1 12:24:09 -2349.466438 1.2986 MDMin: 2 12:24:11 -2349.799038 0.6742 MDMin: 3 12:24:12 -2349.948018 0.3406 MDMin: 4 12:24:13 -2349.961500 0.3548 MDMin: 5 12:24:14 -2349.987224 0.2514 MDMin: 6 12:24:15 -2349.992246 0.2292 MDMin: 7 12:24:15 -2349.994637 0.2931 MDMin: 8 12:24:16 -2349.996640 0.3349 MDMin: 9 12:24:17 -2349.998664 0.3036 MDMin: 10 12:24:18 -2349.999407 0.3046 MDMin: 11 12:24:19 -2350.000164 0.3593 MDMin: 12 12:24:20 -2350.000570 0.3709 MDMin: 13 12:24:21 -2350.000962 0.3559 MDMin: 14 12:24:22 -2350.001161 0.3279 MDMin: 15 12:24:23 -2350.001369 0.2803 MDMin: 16 12:24:24 -2350.001516 0.3821 MDMin: 17 12:24:25 -2350.001725 0.4688 MDMin: 18 12:24:26 -2350.001875 0.5476 MDMin: 19 12:24:27 -2350.001960 0.6664 MDMin: 20 12:24:29 -2350.002022 0.6341 MDMin: 21 12:24:30 -2350.002085 0.3195 MDMin: 22 12:24:32 -2350.002294 0.2139 MDMin: 23 12:24:32 -2350.002337 0.1735 MDMin: 24 12:24:33 -2350.002366 0.1709 MDMin: 25 12:24:35 -2350.002394 0.1701 MDMin: 26 12:24:36 -2350.002451 0.1700 MDMin: 27 12:24:38 -2350.002466 0.1699 MDMin: 28 12:24:39 -2350.002480 0.1694 MDMin: 29 12:24:41 -2350.002484 0.1682 MDMin: 30 12:24:42 -2350.002513 0.1664 MDMin: 31 12:24:43 -2350.002519 0.1646 MDMin: 32 12:24:44 -2350.002526 0.1624 MDMin: 33 12:24:44 -2350.002531 0.1599 MDMin: 34 12:24:45 -2350.002538 0.1581 MDMin: 35 12:24:46 -2350.002544 0.1567 MDMin: 36 12:24:47 -2350.002549 0.1536 MDMin: 37 12:24:49 -2350.002556 0.1475 MDMin: 38 12:24:49 -2350.001646 0.5587 MDMin: 39 12:24:50 -2350.000420 0.5312 MDMin: 40 12:24:51 -2349.998058 0.3897 MDMin: 41 12:24:52 -2349.994580 0.2546 MDMin: 42 12:24:53 -2349.990779 0.2141 MDMin: 43 12:24:54 -2349.989309 0.2222 MDMin: 44 12:24:57 -2349.988496 0.2267 MDMin: 45 12:24:58 -2349.986763 0.3181 MDMin: 46 12:25:00 -2349.984357 0.5437 MDMin: 47 12:25:01 -2349.981722 0.7303 MDMin: 48 12:25:02 -2349.979030 0.8491 MDMin: 49 12:25:04 -2349.976756 0.5878 MDMin: 50 12:25:05 -2349.975523 0.2757 MDMin: 51 12:25:07 -2349.975161 0.2582 MDMin: 52 12:25:09 -2349.974068 0.2029 MDMin: 53 12:25:10 -2349.972987 0.1542 MDMin: 54 12:25:12 -2349.972256 0.1515 MDMin: 55 12:25:13 -2349.971478 0.1505 MDMin: 56 12:25:14 -2349.970423 0.1775 MDMin: 57 12:25:16 -2349.969280 0.1934 MDMin: 58 12:25:18 -2349.968421 0.1854 MDMin: 59 12:25:19 -2349.967678 0.1652 MDMin: 60 12:25:20 -2349.966689 0.1272 MDMin: 61 12:25:21 -2349.965488 0.0827 MDMin: 62 12:25:22 -2349.964580 0.0657 MDMin: 63 12:25:23 -2349.963927 0.0651 MDMin: 64 12:25:24 -2349.962911 0.0642 MDMin: 65 12:25:26 -2349.961493 0.0629 MDMin: 66 12:25:27 -2349.960244 0.0618 MDMin: 67 12:25:28 -2349.959690 0.0614 MDMin: 68 12:25:29 -2349.958718 0.0617 MDMin: 69 12:25:30 -2349.957228 0.0615 MDMin: 70 12:25:31 -2349.955491 0.0608 MDMin: 71 12:25:32 -2349.954667 0.0604 MDMin: 72 12:25:34 -2349.954279 0.0602 MDMin: 73 12:25:36 -2349.953326 0.0596 MDMin: 74 12:25:37 -2349.951913 0.0588 MDMin: 75 12:25:38 -2349.950296 0.0567 MDMin: 76 12:25:39 -2349.949505 0.0560 MDMin: 77 12:25:40 -2349.949182 0.0557 MDMin: 78 12:25:41 -2349.948340 0.0548 MDMin: 79 12:25:42 -2349.947176 0.0655 MDMin: 80 12:25:43 -2349.946000 0.0844 MDMin: 81 12:25:44 -2349.945322 0.0973 MDMin: 82 12:25:45 -2349.944829 0.1082 MDMin: 83 12:25:45 -2349.944097 0.1266 MDMin: 84 12:25:46 -2349.943151 0.1556 MDMin: 85 12:25:47 -2349.942176 0.1942 MDMin: 86 12:25:47 -2349.941409 0.2333 MDMin: 87 12:25:48 -2349.940861 0.2672 MDMin: 88 12:25:49 -2349.940318 0.3050 MDMin: 89 12:25:49 -2349.939752 0.3469 MDMin: 90 12:25:50 -2349.939341 0.3748 MDMin: 91 12:25:51 -2349.939354 0.3671 MDMin: 92 12:25:52 -2349.939871 0.3724 MDMin: 93 12:25:53 -2349.941072 0.3910 MDMin: 94 12:25:54 -2349.943863 0.4190 MDMin: 95 12:25:55 -2349.949622 0.4623 MDMin: 96 12:25:56 -2349.958892 0.5120 MDMin: 97 12:25:57 -2349.970945 0.4932 MDMin: 98 12:25:59 -2349.986174 0.4174 MDMin: 99 12:26:01 -2350.004908 0.3443 MDMin: 100 12:26:02 -2350.025188 0.3331 MDMin: 101 12:26:03 -2350.044081 0.3093 MDMin: 102 12:26:04 -2350.060525 0.2796 MDMin: 103 12:26:05 -2350.074961 0.2468 MDMin: 104 12:26:06 -2350.087383 0.2202 MDMin: 105 12:26:07 -2350.097425 0.2157 MDMin: 106 12:26:08 -2350.105126 0.2134 MDMin: 107 12:26:09 -2350.111261 0.2125 MDMin: 108 12:26:11 -2350.116590 0.2125 MDMin: 109 12:26:11 -2350.121238 0.2105 MDMin: 110 12:26:13 -2350.118330 0.6109 MDMin: 111 12:26:14 -2350.116830 0.6464 MDMin: 112 12:26:15 -2350.113843 0.7231 MDMin: 113 12:26:17 -2350.109801 0.6999 MDMin: 114 12:26:19 -2350.105078 0.3029 MDMin: 115 12:26:20 -2350.101517 0.2332 MDMin: 116 12:26:21 -2350.101213 0.2250 MDMin: 117 12:26:23 -2350.099327 0.2005 MDMin: 118 12:26:24 -2350.098666 0.1928 MDMin: 119 12:26:25 -2350.096694 0.1740 MDMin: 120 12:26:26 -2350.093936 0.1528 MDMin: 121 12:26:27 -2350.091397 0.1394 MDMin: 122 12:26:28 -2350.090313 0.1345 MDMin: 123 12:26:30 -2350.088609 0.1281 MDMin: 124 12:26:30 -2350.086087 0.1210 MDMin: 125 12:26:31 -2350.083259 0.1294 MDMin: 126 12:26:32 -2350.081767 0.1352 MDMin: 127 12:26:32 -2350.080836 0.1395 MDMin: 128 12:26:33 -2350.078514 0.3509 MDMin: 129 12:26:34 -2350.076826 0.3123 MDMin: 130 12:26:35 -2350.073172 0.2576 MDMin: 131 12:26:36 -2350.067506 0.2338 MDMin: 132 12:26:37 -2350.060546 0.2068 MDMin: 133 12:26:38 -2350.053149 0.1797 MDMin: 134 12:26:39 -2350.046578 0.1894 MDMin: 135 12:26:40 -2350.045112 0.1904 MDMin: 136 12:26:41 -2350.042480 0.1940 MDMin: 137 12:26:42 -2350.038461 0.2005 MDMin: 138 12:26:43 -2350.033367 0.2087 MDMin: 139 12:26:44 -2350.029362 0.2166 MDMin: 140 12:26:45 -2350.028462 0.2183 MDMin: 141 12:26:46 -2350.026098 0.2227 MDMin: 142 12:26:46 -2350.023092 0.2279 MDMin: 143 12:26:47 -2350.020307 0.2307 MDMin: 144 12:26:48 -2350.018883 0.2352 MDMin: 145 12:26:49 -2350.017632 0.2403 MDMin: 146 12:26:49 -2350.015770 0.1081 MDMin: 147 12:26:51 -2350.014652 0.0986 MDMin: 148 12:26:51 -2350.012289 0.1036 MDMin: 149 12:26:52 -2350.008772 0.1293 MDMin: 150 12:26:53 -2350.004485 0.1853 MDMin: 151 12:26:53 -2349.999958 0.1861 MDMin: 152 12:26:55 -2349.995455 0.1530 MDMin: 153 12:26:55 -2349.992531 0.1624 MDMin: 154 12:26:56 -2349.992044 0.1641 MDMin: 155 12:26:57 -2349.990351 0.1696 MDMin: 156 12:26:57 -2349.989249 0.1745 MDMin: 157 12:26:58 -2349.987753 0.1831 MDMin: 158 12:26:59 -2349.985829 0.1981 MDMin: 159 12:27:00 -2349.984070 0.2149 MDMin: 160 12:27:01 -2349.983092 0.2243 MDMin: 161 12:27:01 -2349.982224 0.2319 MDMin: 162 12:27:01 -2349.981208 0.2579 MDMin: 163 12:27:03 -2349.979898 0.2436 MDMin: 164 12:27:03 -2349.978177 0.2343 MDMin: 165 12:27:05 -2349.976371 0.1960 MDMin: 166 12:27:06 -2349.975265 0.2005 MDMin: 167 12:27:07 -2349.974955 0.2112 MDMin: 168 12:27:08 -2349.974230 0.1719 MDMin: 169 12:27:09 -2349.973256 0.1487 MDMin: 170 12:27:09 -2349.972299 0.1271 MDMin: 171 12:27:10 -2349.971871 0.1159 MDMin: 172 12:27:11 -2349.971426 0.1142 MDMin: 173 12:27:12 -2349.970782 0.1104 MDMin: 174 12:27:13 -2349.968980 0.2511 MDMin: 175 12:27:14 -2349.968305 0.1644 MDMin: 176 12:27:15 -2349.966701 0.1215 MDMin: 177 12:27:16 -2349.964534 0.0817 MDMin: 178 12:27:17 -2349.962083 0.1432 MDMin: 179 12:27:18 -2349.960621 0.0878 MDMin: 180 12:27:18 -2349.959913 0.0371 MDMin: 181 12:27:20 -2349.958671 0.0367 MDMin: 182 12:27:20 -2349.956936 0.0450 MDMin: 183 12:27:21 -2349.954988 0.0552 MDMin: 184 12:27:22 -2349.953851 0.0624 MDMin: 185 12:27:22 -2349.953461 0.0650 MDMin: 186 12:27:23 -2349.952521 0.0709 MDMin: 187 12:27:23 -2349.951229 0.0789 MDMin: 188 12:27:24 -2349.949804 0.0869 MDMin: 189 12:27:25 -2349.948857 0.0916 MDMin: 190 12:27:27 -2349.948411 0.0935 MDMin: 191 12:27:27 -2349.947655 0.0948 MDMin: 192 12:27:28 -2349.946576 0.0910 MDMin: 193 12:27:28 -2349.945317 0.0834 MDMin: 194 12:27:29 -2349.944496 0.0892 MDMin: 195 12:27:30 -2349.944264 0.0915 MDMin: 196 12:27:30 -2349.943604 0.0965 MDMin: 197 12:27:31 -2349.942668 0.1038 MDMin: 198 12:27:31 -2349.941595 0.1132 MDMin: 199 12:27:32 -2349.940881 0.1208 MDMin: 200 12:27:32 -2349.940643 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: 3.8265086882611286 Migration Energy: -0.3565169827156751 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:27:34 -4597.333666 1.6332 MDMin: 1 12:27:36 -4597.582384 1.2986 MDMin: 2 12:27:37 -4597.914970 0.6741 MDMin: 3 12:27:38 -4598.063932 0.3405 MDMin: 4 12:27:39 -4598.077407 0.3550 MDMin: 5 12:27:40 -4598.103139 0.2514 MDMin: 6 12:27:41 -4598.108204 0.2292 MDMin: 7 12:27:42 -4598.110720 0.2927 MDMin: 8 12:27:43 -4598.112771 0.3349 MDMin: 9 12:27:43 -4598.114911 0.3028 MDMin: 10 12:27:44 -4598.115744 0.3046 MDMin: 11 12:27:45 -4598.116626 0.3593 MDMin: 12 12:27:46 -4598.117141 0.3719 MDMin: 13 12:27:47 -4598.117584 0.3573 MDMin: 14 12:27:47 -4598.117844 0.3295 MDMin: 15 12:27:48 -4598.118133 0.2817 MDMin: 16 12:27:49 -4598.118360 0.3798 MDMin: 17 12:27:50 -4598.118619 0.4666 MDMin: 18 12:27:50 -4598.118808 0.5458 MDMin: 19 12:27:51 -4598.118943 0.6647 MDMin: 20 12:27:52 -4598.119063 0.6398 MDMin: 21 12:27:52 -4598.119174 0.3274 MDMin: 22 12:27:52 -4598.119412 0.2158 MDMin: 23 12:27:53 -4598.119487 0.1717 MDMin: 24 12:27:54 -4598.119556 0.1690 MDMin: 25 12:27:54 -4598.119616 0.1681 MDMin: 26 12:27:55 -4598.119693 0.1681 MDMin: 27 12:27:55 -4598.119732 0.1681 MDMin: 28 12:27:56 -4598.119776 0.1679 MDMin: 29 12:27:56 -4598.119809 0.1685 MDMin: 30 12:27:57 -4598.119851 0.1670 MDMin: 31 12:27:57 -4598.119873 0.1655 MDMin: 32 12:27:58 -4598.119900 0.1643 MDMin: 33 12:27:58 -4598.119925 0.1633 MDMin: 34 12:27:59 -4598.119946 0.1626 MDMin: 35 12:28:00 -4598.119960 0.1619 MDMin: 36 12:28:00 -4598.119978 0.1603 MDMin: 37 12:28:01 -4598.120000 0.1570 MDMin: 38 12:28:02 -4598.120020 0.1525 MDMin: 39 12:28:02 -4598.120037 0.1498 MDMin: 40 12:28:03 -4598.118515 0.5643 MDMin: 41 12:28:03 -4598.117287 0.5286 MDMin: 42 12:28:04 -4598.114935 0.3824 MDMin: 43 12:28:05 -4598.111504 0.2457 MDMin: 44 12:28:05 -4598.107320 0.2125 MDMin: 45 12:28:06 -4598.104003 0.2862 MDMin: 46 12:28:06 -4598.103156 0.3678 MDMin: 47 12:28:07 -4598.101786 0.5290 MDMin: 48 12:28:07 -4598.099946 0.7093 MDMin: 49 12:28:08 -4598.097963 0.8114 MDMin: 50 12:28:08 -4598.096425 0.8032 MDMin: 51 12:28:08 -4598.095571 0.6008 MDMin: 52 12:28:09 -4598.094714 0.4649 MDMin: 53 12:28:10 -4598.093655 0.2701 MDMin: 54 12:28:10 -4598.092729 0.1990 MDMin: 55 12:28:11 -4598.092055 0.1658 MDMin: 56 12:28:11 -4598.091218 0.1615 MDMin: 57 12:28:12 -4598.090143 0.1747 MDMin: 58 12:28:12 -4598.089144 0.2056 MDMin: 59 12:28:13 -4598.088440 0.2084 MDMin: 60 12:28:13 -4598.087608 0.1918 MDMin: 61 12:28:14 -4598.086507 0.1442 MDMin: 62 12:28:14 -4598.085409 0.0965 MDMin: 63 12:28:15 -4598.084735 0.0777 MDMin: 64 12:28:15 -4598.083902 0.0699 MDMin: 65 12:28:16 -4598.082712 0.0686 MDMin: 66 12:28:17 -4598.081454 0.0673 MDMin: 67 12:28:17 -4598.080714 0.0664 MDMin: 68 12:28:18 -4598.079979 0.0656 MDMin: 69 12:28:19 -4598.078888 0.0645 MDMin: 70 12:28:19 -4598.077542 0.0637 MDMin: 71 12:28:20 -4598.076542 0.0637 MDMin: 72 12:28:21 -4598.075984 0.0635 MDMin: 73 12:28:21 -4598.075039 0.0630 MDMin: 74 12:28:22 -4598.073648 0.0622 MDMin: 75 12:28:22 -4598.072131 0.0611 MDMin: 76 12:28:23 -4598.071441 0.0606 MDMin: 77 12:28:23 -4598.070966 0.0602 MDMin: 78 12:28:24 -4598.070054 0.0595 MDMin: 79 12:28:24 -4598.068692 0.0584 MDMin: 80 12:28:25 -4598.067002 0.0550 MDMin: 81 12:28:25 -4598.065879 0.0535 MDMin: 82 12:28:26 -4598.065637 0.0532 MDMin: 83 12:28:26 -4598.064862 0.0523 MDMin: 84 12:28:26 -4598.064208 0.0516 MDMin: 85 12:28:27 -4598.063570 0.0509 MDMin: 86 12:28:27 -4598.062857 0.0608 MDMin: 87 12:28:27 -4598.062110 0.0764 MDMin: 88 12:28:28 -4598.061427 0.0935 MDMin: 89 12:28:28 -4598.060819 0.1119 MDMin: 90 12:28:28 -4598.060211 0.1345 MDMin: 91 12:28:28 -4598.059593 0.1646 MDMin: 92 12:28:29 -4598.059041 0.2041 MDMin: 93 12:28:29 -4598.058686 0.2525 MDMin: 94 12:28:29 -4598.058680 0.3085 MDMin: 95 12:28:30 -4598.059258 0.3695 MDMin: 96 12:28:30 -4598.060882 0.4255 MDMin: 97 12:28:31 -4598.064302 0.4522 MDMin: 98 12:28:31 -4598.070339 0.4429 MDMin: 99 12:28:31 -4598.079272 0.4712 MDMin: 100 12:28:32 -4598.091327 0.5050 MDMin: 101 12:28:32 -4598.107746 0.5540 MDMin: 102 12:28:33 -4598.128232 0.5854 MDMin: 103 12:28:33 -4598.149670 0.4879 MDMin: 104 12:28:33 -4598.167802 0.3821 MDMin: 105 12:28:34 -4598.181771 0.3216 MDMin: 106 12:28:34 -4598.195203 0.2804 MDMin: 107 12:28:35 -4598.208000 0.2511 MDMin: 108 12:28:35 -4598.218082 0.2330 MDMin: 109 12:28:35 -4598.224652 0.2231 MDMin: 110 12:28:36 -4598.229816 0.2164 MDMin: 111 12:28:36 -4598.234976 0.2109 MDMin: 112 12:28:36 -4598.239517 0.2065 MDMin: 113 12:28:37 -4598.242792 0.2026 MDMin: 114 12:28:37 -4598.245578 0.1983 MDMin: 115 12:28:37 -4598.247356 0.2895 MDMin: 116 12:28:38 -4598.247060 0.2023 MDMin: 117 12:28:38 -4598.246070 0.1771 MDMin: 118 12:28:38 -4598.244176 0.6630 MDMin: 119 12:28:39 -4598.243115 0.6831 MDMin: 120 12:28:39 -4598.240354 0.7354 MDMin: 121 12:28:40 -4598.236222 0.7653 MDMin: 122 12:28:40 -4598.231286 0.3721 MDMin: 123 12:28:40 -4598.227436 0.2602 MDMin: 124 12:28:41 -4598.226726 0.2467 MDMin: 125 12:28:41 -4598.224294 0.2106 MDMin: 126 12:28:41 -4598.222797 0.1943 MDMin: 127 12:28:42 -4598.220543 0.1755 MDMin: 128 12:28:42 -4598.217428 0.1549 MDMin: 129 12:28:42 -4598.214263 0.1406 MDMin: 130 12:28:43 -4598.212654 0.1368 MDMin: 131 12:28:43 -4598.210798 0.2212 MDMin: 132 12:28:43 -4598.209307 0.2075 MDMin: 133 12:28:44 -4598.206149 0.1982 MDMin: 134 12:28:44 -4598.201416 0.1808 MDMin: 135 12:28:44 -4598.195407 0.1434 MDMin: 136 12:28:45 -4598.187818 0.1502 MDMin: 137 12:28:45 -4598.181435 0.2637 MDMin: 138 12:28:45 -4598.180825 0.2572 MDMin: 139 12:28:46 -4598.178640 0.2218 MDMin: 140 12:28:46 -4598.175890 0.1606 MDMin: 141 12:28:47 -4598.172866 0.1957 MDMin: 142 12:28:47 -4598.172150 0.1975 MDMin: 143 12:28:47 -4598.169829 0.2027 MDMin: 144 12:28:47 -4598.166467 0.1223 MDMin: 145 12:28:48 -4598.165315 0.1181 MDMin: 146 12:28:48 -4598.162563 0.1740 MDMin: 147 12:28:48 -4598.161249 0.1780 MDMin: 148 12:28:49 -4598.158525 0.1853 MDMin: 149 12:28:49 -4598.154394 0.1118 MDMin: 150 12:28:49 -4598.153012 0.1182 MDMin: 151 12:28:49 -4598.150237 0.1712 MDMin: 152 12:28:50 -4598.149072 0.1753 MDMin: 153 12:28:50 -4598.146554 0.1218 MDMin: 154 12:28:50 -4598.145466 0.1264 MDMin: 155 12:28:50 -4598.143014 0.1747 MDMin: 156 12:28:51 -4598.141925 0.1783 MDMin: 157 12:28:51 -4598.139641 0.1852 MDMin: 158 12:28:51 -4598.136176 0.1333 MDMin: 159 12:28:52 -4598.135104 0.1377 MDMin: 160 12:28:52 -4598.132932 0.1460 MDMin: 161 12:28:52 -4598.129594 0.1938 MDMin: 162 12:28:53 -4598.128692 0.1981 MDMin: 163 12:28:53 -4598.126742 0.2091 MDMin: 164 12:28:53 -4598.123862 0.2263 MDMin: 165 12:28:54 -4598.120244 0.1664 MDMin: 166 12:28:54 -4598.119438 0.1699 MDMin: 167 12:28:54 -4598.117736 0.1791 MDMin: 168 12:28:55 -4598.115224 0.1976 MDMin: 169 12:28:55 -4598.112205 0.2222 MDMin: 170 12:28:55 -4598.109000 0.2389 MDMin: 171 12:28:56 -4598.105773 0.2281 MDMin: 172 12:28:56 -4598.102632 0.1632 MDMin: 173 12:28:56 -4598.101144 0.3303 MDMin: 174 12:28:56 -4598.101194 0.2566 MDMin: 175 12:28:57 -4598.100363 0.1388 MDMin: 176 12:28:57 -4598.099699 0.1038 MDMin: 177 12:28:57 -4598.098274 0.0910 MDMin: 178 12:28:58 -4598.096215 0.1084 MDMin: 179 12:28:58 -4598.093642 0.1200 MDMin: 180 12:28:58 -4598.090932 0.1363 MDMin: 181 12:28:58 -4598.089616 0.1650 MDMin: 182 12:28:59 -4598.089306 0.0980 MDMin: 183 12:28:59 -4598.088298 0.0911 MDMin: 184 12:28:59 -4598.087025 0.0658 MDMin: 185 12:29:00 -4598.085612 0.0623 MDMin: 186 12:29:00 -4598.084553 0.0654 MDMin: 187 12:29:01 -4598.083849 0.0683 MDMin: 188 12:29:01 -4598.082899 0.0713 MDMin: 189 12:29:01 -4598.081674 0.0761 MDMin: 190 12:29:02 -4598.080483 0.0803 MDMin: 191 12:29:02 -4598.079779 0.0841 MDMin: 192 12:29:02 -4598.079130 0.0869 MDMin: 193 12:29:03 -4598.078229 0.0913 MDMin: 194 12:29:03 -4598.077137 0.0962 MDMin: 195 12:29:03 -4598.076175 0.1013 MDMin: 196 12:29:03 -4598.075604 0.1041 MDMin: 197 12:29:04 -4598.074981 0.1071 MDMin: 198 12:29:04 -4598.074152 0.1102 MDMin: 199 12:29:04 -4598.073222 0.1131 MDMin: 200 12:29:05 -4598.072488 0.1147 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4598.735048 Iterations: 15 Function evaluations: 30 Formation Energy: 3.826509514952704 Migration Energy: -0.37331196007926337 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.3211137186601718, 3.8265170497794543] [4, -0.3565169827156751, 3.8265086882611286] [5, -0.37331196007926337, 3.826509514952704] [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: [-0.3211137186601718, -0.3565169827156751] Fitting Results: (array([-0.3823518 , 1.65342812]), 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: [-0.3565169827156751, -0.37331196007926337] Fitting Results: (array([-0.39093292, 2.20261998]), 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: [-0.3211137186601718, -0.3565169827156751, -0.37331196007926337] Fitting Results: (array([-0.38603069, 1.76633399]), array([5.9126184e-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: [3.8265170497794543, 3.8265086882611286] Fitting Results: (array([3.82650259e+00, 3.90505505e-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: [3.8265086882611286, 3.826509514952704] Fitting Results: (array([ 3.82651038e+00, -1.08418567e-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: [3.8265170497794543, 3.8265086882611286, 3.826509514952704] Fitting Results: (array([3.82650593e+00, 2.87933962e-04]), array([4.87978372e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.39093291993614265, 0.0049022268690169235] Vacancy Formation Energy: [3.82651038230124, 4.4535236920495436e-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" -0.39093291993614265 "source-unit" "eV" "source-std-uncert-value" 0.0049022268690169235 } "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" 3.82651038230124 "source-unit" "eV" "source-std-uncert-value" 4.4535236920495436e-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" -36.854360320968745 "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" ] } } ]