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 Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 bcc [3.082927376031875] 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 10:16:27 -1611.685698 2.0009 MDMin: 1 10:16:28 -1612.111135 0.9063 MDMin: 2 10:16:29 -1612.471856 0.4175 MDMin: 3 10:16:30 -1612.604480 0.6375 MDMin: 4 10:16:31 -1612.691727 0.2825 MDMin: 5 10:16:32 -1612.752343 0.2515 MDMin: 6 10:16:33 -1612.798807 0.2769 MDMin: 7 10:16:34 -1612.832431 0.2810 MDMin: 8 10:16:36 -1612.860195 0.1489 MDMin: 9 10:16:37 -1612.885332 0.1253 MDMin: 10 10:16:39 -1612.907133 0.1763 MDMin: 11 10:16:40 -1612.908631 0.2540 MDMin: 12 10:16:41 -1612.933333 0.0923 MDMin: 13 10:16:42 -1612.944312 0.0918 MDMin: 14 10:16:44 -1612.949435 0.1608 MDMin: 15 10:16:47 -1612.959129 0.1163 MDMin: 16 10:16:48 -1612.966627 0.0746 MDMin: 17 10:16:51 -1612.973293 0.0802 MDMin: 18 10:16:54 -1612.979249 0.0935 MDMin: 19 10:16:56 -1612.978145 0.1540 MDMin: 20 10:16:58 -1612.988955 0.0931 MDMin: 21 10:17:01 -1612.991969 0.0979 MDMin: 22 10:17:03 -1612.995137 0.1439 MDMin: 23 10:17:05 -1612.996815 0.2253 MDMin: 24 10:17:07 -1613.000461 0.1206 MDMin: 25 10:17:08 -1613.002368 0.1227 MDMin: 26 10:17:10 -1613.004567 0.1356 MDMin: 27 10:17:12 -1613.006367 0.1826 MDMin: 28 10:17:13 -1613.008094 0.1512 MDMin: 29 10:17:14 -1613.009350 0.1631 MDMin: 30 10:17:16 -1613.010877 0.1775 MDMin: 31 10:17:18 -1613.012256 0.1935 MDMin: 32 10:17:19 -1613.013401 0.2040 MDMin: 33 10:17:21 -1613.014271 0.2130 MDMin: 34 10:17:23 -1613.015294 0.2222 MDMin: 35 10:17:25 -1613.016280 0.2295 MDMin: 36 10:17:27 -1613.017070 0.2331 MDMin: 37 10:17:29 -1613.017707 0.2376 MDMin: 38 10:17:31 -1613.018401 0.2559 MDMin: 39 10:17:33 -1613.019096 0.2771 MDMin: 40 10:17:35 -1613.019662 0.2830 MDMin: 41 10:17:37 -1613.020161 0.2906 MDMin: 42 10:17:38 -1613.020638 0.3007 MDMin: 43 10:17:40 -1613.021143 0.3056 MDMin: 44 10:17:41 -1613.021567 0.3100 MDMin: 45 10:17:43 -1613.021983 0.3093 MDMin: 46 10:17:44 -1613.022362 0.3141 MDMin: 47 10:17:45 -1613.022733 0.3220 MDMin: 48 10:17:46 -1613.023079 0.3312 MDMin: 49 10:17:48 -1613.023389 0.3366 MDMin: 50 10:17:50 -1613.023699 0.3417 MDMin: 51 10:17:52 -1613.023987 0.3439 MDMin: 52 10:17:53 -1613.024258 0.3446 MDMin: 53 10:17:54 -1613.024516 0.3429 MDMin: 54 10:17:55 -1613.024761 0.3391 MDMin: 55 10:17:57 -1613.024997 0.3330 MDMin: 56 10:17:59 -1613.025222 0.3264 MDMin: 57 10:18:01 -1613.025435 0.3290 MDMin: 58 10:18:02 -1613.025642 0.3251 MDMin: 59 10:18:03 -1613.025843 0.3246 MDMin: 60 10:18:04 -1613.026032 0.3200 MDMin: 61 10:18:06 -1613.026212 0.3177 MDMin: 62 10:18:07 -1613.026389 0.3125 MDMin: 63 10:18:09 -1613.026560 0.3079 MDMin: 64 10:18:12 -1613.026722 0.3015 MDMin: 65 10:18:13 -1613.026878 0.2952 MDMin: 66 10:18:15 -1613.027031 0.2875 MDMin: 67 10:18:16 -1613.027179 0.2795 MDMin: 68 10:18:17 -1613.027319 0.2707 MDMin: 69 10:18:20 -1613.027455 0.2617 MDMin: 70 10:18:23 -1613.027588 0.2517 MDMin: 71 10:18:24 -1613.027718 0.2414 MDMin: 72 10:18:26 -1613.027840 0.2310 MDMin: 73 10:18:29 -1613.027959 0.2204 MDMin: 74 10:18:31 -1613.028077 0.2092 MDMin: 75 10:18:33 -1613.028190 0.1996 MDMin: 76 10:18:34 -1613.028297 0.1940 MDMin: 77 10:18:37 -1613.028402 0.1872 MDMin: 78 10:18:39 -1613.028507 0.1813 MDMin: 79 10:18:40 -1613.028607 0.1746 MDMin: 80 10:18:42 -1613.028701 0.1689 MDMin: 81 10:18:44 -1613.028794 0.1625 MDMin: 82 10:18:46 -1613.028888 0.1564 MDMin: 83 10:18:47 -1613.028976 0.1501 MDMin: 84 10:18:49 -1613.029060 0.1445 MDMin: 85 10:18:50 -1613.029143 0.1386 MDMin: 86 10:18:52 -1613.029227 0.1328 MDMin: 87 10:18:53 -1613.029306 0.1271 MDMin: 88 10:18:55 -1613.029380 0.1219 MDMin: 89 10:18:57 -1613.029454 0.1165 MDMin: 90 10:18:59 -1613.029529 0.1112 MDMin: 91 10:19:00 -1613.029600 0.1062 MDMin: 92 10:19:02 -1613.029666 0.1015 MDMin: 93 10:19:02 -1613.029733 0.0968 MDMin: 94 10:19:04 -1613.029801 0.0922 MDMin: 95 10:19:05 -1613.029864 0.0878 MDMin: 96 10:19:07 -1613.029924 0.0850 MDMin: 97 10:19:09 -1613.029984 0.0798 MDMin: 98 10:19:10 -1613.030045 0.0786 MDMin: 99 10:19:12 -1613.030103 0.0722 MDMin: 100 10:19:13 -1613.030156 0.0737 MDMin: 101 10:19:14 -1613.030211 0.0655 MDMin: 102 10:19:15 -1613.030266 0.0680 MDMin: 103 10:19:16 -1613.030318 0.0630 MDMin: 104 10:19:18 -1613.030366 0.0637 MDMin: 105 10:19:19 -1613.030416 0.0599 MDMin: 106 10:19:21 -1613.030466 0.0638 MDMin: 107 10:19:23 -1613.030513 0.0666 MDMin: 108 10:19:25 -1613.030557 0.0620 MDMin: 109 10:19:26 -1613.030602 0.0641 MDMin: 110 10:19:28 -1613.030647 0.0689 MDMin: 111 10:19:29 -1613.030690 0.0724 MDMin: 112 10:19:30 -1613.030730 0.0685 MDMin: 113 10:19:32 -1613.030771 0.0705 MDMin: 114 10:19:33 -1613.030812 0.0757 MDMin: 115 10:19:35 -1613.030851 0.0803 MDMin: 116 10:19:37 -1613.030888 0.0770 MDMin: 117 10:19:39 -1613.030925 0.0789 MDMin: 118 10:19:41 -1613.030963 0.0841 MDMin: 119 10:19:42 -1613.030999 0.0901 MDMin: 120 10:19:43 -1613.031033 0.0873 MDMin: 121 10:19:45 -1613.031066 0.0893 MDMin: 122 10:19:46 -1613.031100 0.0942 MDMin: 123 10:19:48 -1613.031133 0.1017 MDMin: 124 10:19:50 -1613.031165 0.0993 MDMin: 125 10:19:51 -1613.031196 0.1018 MDMin: 126 10:19:53 -1613.031227 0.1059 MDMin: 127 10:19:55 -1613.031257 0.1150 MDMin: 128 10:19:56 -1613.031287 0.1128 MDMin: 129 10:19:58 -1613.031315 0.1160 MDMin: 130 10:19:59 -1613.031344 0.1188 MDMin: 131 10:20:01 -1613.031372 0.1294 MDMin: 132 10:20:04 -1613.031399 0.1270 MDMin: 133 10:20:06 -1613.031425 0.1311 MDMin: 134 10:20:07 -1613.031452 0.1320 MDMin: 135 10:20:09 -1613.031478 0.1438 MDMin: 136 10:20:12 -1613.031503 0.1407 MDMin: 137 10:20:14 -1613.031528 0.1454 MDMin: 138 10:20:15 -1613.031552 0.1439 MDMin: 139 10:20:17 -1613.031576 0.1560 MDMin: 140 10:20:19 -1613.031600 0.1514 MDMin: 141 10:20:20 -1613.031623 0.1560 MDMin: 142 10:20:22 -1613.031645 0.1516 MDMin: 143 10:20:24 -1613.031668 0.1627 MDMin: 144 10:20:26 -1613.031690 0.1559 MDMin: 145 10:20:28 -1613.031711 0.1591 MDMin: 146 10:20:30 -1613.031732 0.1517 MDMin: 147 10:20:31 -1613.031753 0.1605 MDMin: 148 10:20:33 -1613.031773 0.1618 MDMin: 149 10:20:34 -1613.031793 0.1583 MDMin: 150 10:20:36 -1613.031813 0.1661 MDMin: 151 10:20:38 -1613.031832 0.1604 MDMin: 152 10:20:39 -1613.031851 0.1650 MDMin: 153 10:20:40 -1613.031870 0.1573 MDMin: 154 10:20:42 -1613.031888 0.1587 MDMin: 155 10:20:42 -1613.031907 0.1497 MDMin: 156 10:20:43 -1613.031924 0.1489 MDMin: 157 10:20:45 -1613.031942 0.1395 MDMin: 158 10:20:47 -1613.031959 0.1372 MDMin: 159 10:20:49 -1613.031976 0.1293 MDMin: 160 10:20:50 -1613.031993 0.1269 MDMin: 161 10:20:53 -1613.032009 0.1255 MDMin: 162 10:20:54 -1613.032026 0.1225 MDMin: 163 10:20:57 -1613.032042 0.1204 MDMin: 164 10:20:58 -1613.032058 0.1170 MDMin: 165 10:21:00 -1613.032074 0.1146 MDMin: 166 10:21:01 -1613.032089 0.1111 MDMin: 167 10:21:03 -1613.032105 0.1084 MDMin: 168 10:21:04 -1613.032120 0.1049 MDMin: 169 10:21:06 -1613.032135 0.1023 MDMin: 170 10:21:09 -1613.032150 0.0989 MDMin: 171 10:21:10 -1613.032165 0.0962 MDMin: 172 10:21:12 -1613.032179 0.0930 MDMin: 173 10:21:13 -1613.032193 0.0905 MDMin: 174 10:21:15 -1613.032208 0.0875 MDMin: 175 10:21:16 -1613.032222 0.0851 MDMin: 176 10:21:17 -1613.032236 0.0824 MDMin: 177 10:21:18 -1613.032250 0.0802 MDMin: 178 10:21:20 -1613.032264 0.0777 MDMin: 179 10:21:21 -1613.032278 0.0757 MDMin: 180 10:21:22 -1613.032291 0.0734 MDMin: 181 10:21:23 -1613.032304 0.0716 MDMin: 182 10:21:24 -1613.032317 0.0696 MDMin: 183 10:21:24 -1613.032331 0.0678 MDMin: 184 10:21:26 -1613.032344 0.0660 MDMin: 185 10:21:27 -1613.032356 0.0645 MDMin: 186 10:21:29 -1613.032369 0.0629 MDMin: 187 10:21:31 -1613.032382 0.0615 MDMin: 188 10:21:32 -1613.032394 0.0601 MDMin: 189 10:21:34 -1613.032406 0.0588 MDMin: 190 10:21:35 -1613.032419 0.0576 MDMin: 191 10:21:37 -1613.032431 0.0564 MDMin: 192 10:21:38 -1613.032443 0.0553 MDMin: 193 10:21:39 -1613.032455 0.0542 MDMin: 194 10:21:41 -1613.032467 0.0533 MDMin: 195 10:21:42 -1613.032479 0.0522 MDMin: 196 10:21:44 -1613.032491 0.0514 MDMin: 197 10:21:45 -1613.032502 0.0505 MDMin: 198 10:21:46 -1613.032514 0.0498 MDMin: 199 10:21:48 -1613.032526 0.0488 MDMin: 200 10:21:49 -1613.032537 0.0482 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1613.024599 Iterations: 15 Function evaluations: 30 Formation Energy: 2.058807629201965 Migration Energy: 0.556296230970247 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:04 -2792.905573 2.0620 MDMin: 1 10:22:07 -2793.355853 0.9417 MDMin: 2 10:22:09 -2793.717162 0.4101 MDMin: 3 10:22:12 -2793.846457 0.6005 MDMin: 4 10:22:14 -2793.928867 0.3393 MDMin: 5 10:22:16 -2793.988959 0.2853 MDMin: 6 10:22:17 -2794.033964 0.2655 MDMin: 7 10:22:19 -2794.069488 0.2508 MDMin: 8 10:22:22 -2794.095668 0.1576 MDMin: 9 10:22:24 -2794.121901 0.1292 MDMin: 10 10:22:26 -2794.142545 0.1792 MDMin: 11 10:22:28 -2794.150912 0.2212 MDMin: 12 10:22:30 -2794.171339 0.0877 MDMin: 13 10:22:32 -2794.183054 0.0849 MDMin: 14 10:22:34 -2794.190517 0.1493 MDMin: 15 10:22:36 -2794.196267 0.1336 MDMin: 16 10:22:38 -2794.205801 0.0610 MDMin: 17 10:22:40 -2794.212133 0.0537 MDMin: 18 10:22:43 -2794.219749 0.0466 MDMin: 19 10:22:44 -2794.225992 0.1054 MDMin: 20 10:22:47 -2794.225966 0.1993 MDMin: 21 10:22:50 -2794.230951 0.0672 MDMin: 22 10:22:53 -2794.233055 0.0740 MDMin: 23 10:22:54 -2794.234220 0.1149 MDMin: 24 10:22:55 -2794.235430 0.1325 MDMin: 25 10:22:57 -2794.237842 0.0978 MDMin: 26 10:22:58 -2794.239063 0.1039 MDMin: 27 10:23:00 -2794.240314 0.1184 MDMin: 28 10:23:02 -2794.241052 0.1624 MDMin: 29 10:23:04 -2794.242359 0.1436 MDMin: 30 10:23:05 -2794.243099 0.1526 MDMin: 31 10:23:06 -2794.243927 0.1734 MDMin: 32 10:23:08 -2794.244711 0.2171 MDMin: 33 10:23:09 -2794.245296 0.2039 MDMin: 34 10:23:11 -2794.245840 0.2125 MDMin: 35 10:23:13 -2794.246395 0.2289 MDMin: 36 10:23:15 -2794.246918 0.2480 MDMin: 37 10:23:17 -2794.247354 0.2487 MDMin: 38 10:23:19 -2794.247658 0.2608 MDMin: 39 10:23:21 -2794.248022 0.2937 MDMin: 40 10:23:23 -2794.248358 0.3052 MDMin: 41 10:23:25 -2794.248629 0.3358 MDMin: 42 10:23:26 -2794.248849 0.3459 MDMin: 43 10:23:28 -2794.249066 0.3665 MDMin: 44 10:23:30 -2794.249287 0.3814 MDMin: 45 10:23:32 -2794.249460 0.3944 MDMin: 46 10:23:33 -2794.249626 0.4231 MDMin: 47 10:23:34 -2794.249770 0.4394 MDMin: 48 10:23:35 -2794.249926 0.4603 MDMin: 49 10:23:36 -2794.250044 0.4782 MDMin: 50 10:23:37 -2794.250169 0.4922 MDMin: 51 10:23:38 -2794.250271 0.5105 MDMin: 52 10:23:39 -2794.250383 0.5200 MDMin: 53 10:23:40 -2794.250471 0.5365 MDMin: 54 10:23:41 -2794.250561 0.5401 MDMin: 55 10:23:43 -2794.250641 0.5521 MDMin: 56 10:23:45 -2794.250720 0.5488 MDMin: 57 10:23:46 -2794.250792 0.5536 MDMin: 58 10:23:48 -2794.250856 0.5469 MDMin: 59 10:23:49 -2794.250923 0.5598 MDMin: 60 10:23:51 -2794.250981 0.5525 MDMin: 61 10:23:53 -2794.251038 0.5568 MDMin: 62 10:23:54 -2794.251092 0.5484 MDMin: 63 10:23:55 -2794.251138 0.5421 MDMin: 64 10:23:57 -2794.251190 0.5281 MDMin: 65 10:23:59 -2794.251237 0.5117 MDMin: 66 10:24:02 -2794.251280 0.4921 MDMin: 67 10:24:04 -2794.251320 0.4659 MDMin: 68 10:24:06 -2794.251362 0.4511 MDMin: 69 10:24:07 -2794.251402 0.4049 MDMin: 70 10:24:09 -2794.251439 0.4301 MDMin: 71 10:24:10 -2794.251471 0.3821 MDMin: 72 10:24:11 -2794.251507 0.4010 MDMin: 73 10:24:13 -2794.251540 0.3519 MDMin: 74 10:24:14 -2794.251572 0.3733 MDMin: 75 10:24:15 -2794.251602 0.3200 MDMin: 76 10:24:16 -2794.251632 0.3373 MDMin: 77 10:24:17 -2794.251661 0.3263 MDMin: 78 10:24:19 -2794.251687 0.3279 MDMin: 79 10:24:20 -2794.251711 0.3123 MDMin: 80 10:24:21 -2794.251736 0.3216 MDMin: 81 10:24:23 -2794.251761 0.3007 MDMin: 82 10:24:24 -2794.251785 0.2899 MDMin: 83 10:24:25 -2794.251809 0.2727 MDMin: 84 10:24:26 -2794.251832 0.2685 MDMin: 85 10:24:27 -2794.251854 0.2506 MDMin: 86 10:24:29 -2794.251876 0.2342 MDMin: 87 10:24:30 -2794.251897 0.2211 MDMin: 88 10:24:31 -2794.251918 0.2126 MDMin: 89 10:24:32 -2794.251939 0.2001 MDMin: 90 10:24:33 -2794.251959 0.1995 MDMin: 91 10:24:34 -2794.251979 0.1984 MDMin: 92 10:24:35 -2794.251999 0.1946 MDMin: 93 10:24:36 -2794.252018 0.1898 MDMin: 94 10:24:37 -2794.252037 0.1840 MDMin: 95 10:24:39 -2794.252056 0.1766 MDMin: 96 10:24:40 -2794.252074 0.1693 MDMin: 97 10:24:41 -2794.252093 0.1604 MDMin: 98 10:24:42 -2794.252111 0.1529 MDMin: 99 10:24:43 -2794.252129 0.1493 MDMin: 100 10:24:44 -2794.252147 0.1525 MDMin: 101 10:24:44 -2794.252165 0.1504 MDMin: 102 10:24:45 -2794.252183 0.1471 MDMin: 103 10:24:46 -2794.252201 0.1501 MDMin: 104 10:24:47 -2794.252218 0.1531 MDMin: 105 10:24:48 -2794.252236 0.1567 MDMin: 106 10:24:49 -2794.252253 0.1542 MDMin: 107 10:24:50 -2794.252270 0.1632 MDMin: 108 10:24:51 -2794.252288 0.1671 MDMin: 109 10:24:52 -2794.252305 0.1750 MDMin: 110 10:24:53 -2794.252321 0.1729 MDMin: 111 10:24:54 -2794.252338 0.1802 MDMin: 112 10:24:55 -2794.252355 0.1855 MDMin: 113 10:24:56 -2794.252372 0.1895 MDMin: 114 10:24:57 -2794.252388 0.1897 MDMin: 115 10:24:58 -2794.252404 0.1897 MDMin: 116 10:25:00 -2794.252421 0.1974 MDMin: 117 10:25:01 -2794.252437 0.1925 MDMin: 118 10:25:02 -2794.252453 0.1953 MDMin: 119 10:25:03 -2794.252469 0.1850 MDMin: 120 10:25:04 -2794.252485 0.1950 MDMin: 121 10:25:06 -2794.252500 0.1804 MDMin: 122 10:25:07 -2794.252516 0.1848 MDMin: 123 10:25:08 -2794.252531 0.1698 MDMin: 124 10:25:09 -2794.252547 0.1776 MDMin: 125 10:25:10 -2794.252562 0.1622 MDMin: 126 10:25:11 -2794.252578 0.1619 MDMin: 127 10:25:13 -2794.252593 0.1490 MDMin: 128 10:25:14 -2794.252608 0.1521 MDMin: 129 10:25:15 -2794.252623 0.1381 MDMin: 130 10:25:16 -2794.252638 0.1353 MDMin: 131 10:25:17 -2794.252653 0.1244 MDMin: 132 10:25:18 -2794.252669 0.1266 MDMin: 133 10:25:19 -2794.252684 0.1151 MDMin: 134 10:25:21 -2794.252698 0.1122 MDMin: 135 10:25:22 -2794.252713 0.1135 MDMin: 136 10:25:23 -2794.252729 0.1145 MDMin: 137 10:25:24 -2794.252743 0.1160 MDMin: 138 10:25:25 -2794.252758 0.1171 MDMin: 139 10:25:26 -2794.252773 0.1178 MDMin: 140 10:25:27 -2794.252788 0.1183 MDMin: 141 10:25:28 -2794.252803 0.1184 MDMin: 142 10:25:30 -2794.252818 0.1182 MDMin: 143 10:25:31 -2794.252833 0.1177 MDMin: 144 10:25:32 -2794.252848 0.1171 MDMin: 145 10:25:33 -2794.252863 0.1162 MDMin: 146 10:25:34 -2794.252878 0.1151 MDMin: 147 10:25:35 -2794.252893 0.1139 MDMin: 148 10:25:36 -2794.252909 0.1126 MDMin: 149 10:25:38 -2794.252924 0.1112 MDMin: 150 10:25:38 -2794.252939 0.1096 MDMin: 151 10:25:39 -2794.252954 0.1080 MDMin: 152 10:25:40 -2794.252970 0.1062 MDMin: 153 10:25:41 -2794.252985 0.1045 MDMin: 154 10:25:42 -2794.253000 0.1027 MDMin: 155 10:25:43 -2794.253016 0.1008 MDMin: 156 10:25:44 -2794.253031 0.0991 MDMin: 157 10:25:45 -2794.253047 0.0987 MDMin: 158 10:25:46 -2794.253062 0.0982 MDMin: 159 10:25:47 -2794.253078 0.0977 MDMin: 160 10:25:48 -2794.253094 0.0971 MDMin: 161 10:25:49 -2794.253110 0.0965 MDMin: 162 10:25:50 -2794.253126 0.0959 MDMin: 163 10:25:51 -2794.253142 0.0952 MDMin: 164 10:25:52 -2794.253159 0.0945 MDMin: 165 10:25:53 -2794.253175 0.0938 MDMin: 166 10:25:54 -2794.253191 0.0930 MDMin: 167 10:25:55 -2794.253209 0.0922 MDMin: 168 10:25:56 -2794.253226 0.0914 MDMin: 169 10:25:57 -2794.253243 0.0906 MDMin: 170 10:25:58 -2794.253260 0.0897 MDMin: 171 10:25:59 -2794.253278 0.0888 MDMin: 172 10:26:01 -2794.253297 0.0879 MDMin: 173 10:26:02 -2794.253315 0.0870 MDMin: 174 10:26:03 -2794.253333 0.0861 MDMin: 175 10:26:04 -2794.253352 0.0852 MDMin: 176 10:26:05 -2794.253372 0.0842 MDMin: 177 10:26:05 -2794.253392 0.0833 MDMin: 178 10:26:06 -2794.253411 0.0823 MDMin: 179 10:26:08 -2794.253433 0.0813 MDMin: 180 10:26:09 -2794.253454 0.0803 MDMin: 181 10:26:10 -2794.253475 0.0793 MDMin: 182 10:26:11 -2794.253497 0.0783 MDMin: 183 10:26:12 -2794.253521 0.0773 MDMin: 184 10:26:13 -2794.253545 0.0763 MDMin: 185 10:26:14 -2794.253569 0.0753 MDMin: 186 10:26:15 -2794.253593 0.0748 MDMin: 187 10:26:16 -2794.253620 0.0743 MDMin: 188 10:26:17 -2794.253648 0.0738 MDMin: 189 10:26:18 -2794.253675 0.0732 MDMin: 190 10:26:19 -2794.253703 0.0727 MDMin: 191 10:26:20 -2794.253734 0.0720 MDMin: 192 10:26:21 -2794.253767 0.0714 MDMin: 193 10:26:22 -2794.253799 0.0708 MDMin: 194 10:26:23 -2794.253832 0.0701 MDMin: 195 10:26:24 -2794.253869 0.0694 MDMin: 196 10:26:25 -2794.253907 0.0687 MDMin: 197 10:26:26 -2794.253946 0.0680 MDMin: 198 10:26:27 -2794.253986 0.0673 MDMin: 199 10:26:28 -2794.254030 0.0665 MDMin: 200 10:26:29 -2794.254077 0.0657 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2794.243010 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7184949440420496 Migration Energy: 0.5875400576051106 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:26:41 -4441.963087 2.1074 MDMin: 1 10:26:43 -4442.457134 1.3498 MDMin: 2 10:26:44 -4442.878408 0.6159 MDMin: 3 10:26:45 -4443.055823 0.6910 MDMin: 4 10:26:47 -4443.181498 0.4753 MDMin: 5 10:26:48 -4443.276277 0.4646 MDMin: 6 10:26:50 -4443.363282 0.3304 MDMin: 7 10:26:51 -4443.428564 0.3856 MDMin: 8 10:26:53 -4443.495567 0.2755 MDMin: 9 10:26:54 -4443.547546 0.2677 MDMin: 10 10:26:56 -4443.594486 0.2105 MDMin: 11 10:26:57 -4443.629483 0.2561 MDMin: 12 10:26:58 -4443.676844 0.1867 MDMin: 13 10:27:00 -4443.708586 0.1791 MDMin: 14 10:27:01 -4443.733849 0.2293 MDMin: 15 10:27:03 -4443.753322 0.2716 MDMin: 16 10:27:04 -4443.789898 0.1343 MDMin: 17 10:27:06 -4443.810013 0.1266 MDMin: 18 10:27:07 -4443.823018 0.2326 MDMin: 19 10:27:08 -4443.831647 0.2763 MDMin: 20 10:27:10 -4443.862479 0.0979 MDMin: 21 10:27:11 -4443.876128 0.0901 MDMin: 22 10:27:13 -4443.886744 0.1794 MDMin: 23 10:27:14 -4443.873592 0.3343 MDMin: 24 10:27:16 -4443.911039 0.0677 MDMin: 25 10:27:17 -4443.919815 0.0597 MDMin: 26 10:27:18 -4443.929013 0.0914 MDMin: 27 10:27:20 -4443.913860 0.2946 MDMin: 28 10:27:21 -4443.941292 0.0394 MDMin: 29 10:27:23 -4443.945173 0.0355 MDMin: 30 10:27:24 -4443.950410 0.0611 MDMin: 31 10:27:26 -4443.954390 0.2342 MDMin: 32 10:27:27 -4443.956064 0.1898 MDMin: 33 10:27:28 -4443.956899 0.0337 MDMin: 34 10:27:30 -4443.958423 0.0485 MDMin: 35 10:27:31 -4443.959962 0.1443 MDMin: 36 10:27:33 -4443.960753 0.1571 MDMin: 37 10:27:34 -4443.961355 0.0220 MDMin: 38 10:27:36 -4443.962231 0.0282 MDMin: 39 10:27:37 -4443.963351 0.0581 MDMin: 40 10:27:38 -4443.963682 0.2208 MDMin: 41 10:27:40 -4443.964555 0.0885 MDMin: 42 10:27:41 -4443.964801 0.0253 MDMin: 43 10:27:43 -4443.965212 0.0315 MDMin: 44 10:27:44 -4443.965725 0.0653 MDMin: 45 10:27:46 -4443.965734 0.2177 MDMin: 46 10:27:47 -4443.966338 0.0793 MDMin: 47 10:27:48 -4443.966507 0.0306 MDMin: 48 10:27:50 -4443.966750 0.0321 MDMin: 49 10:27:51 -4443.967086 0.0564 MDMin: 50 10:27:53 -4443.967287 0.1581 MDMin: 51 10:27:54 -4443.967473 0.1249 MDMin: 52 10:27:56 -4443.967583 0.0381 MDMin: 53 10:27:57 -4443.967740 0.0391 MDMin: 54 10:27:58 -4443.967923 0.0997 MDMin: 55 10:28:00 -4443.967961 0.1751 MDMin: 56 10:28:01 -4443.968168 0.0440 MDMin: 57 10:28:03 -4443.968266 0.0465 MDMin: 58 10:28:04 -4443.968399 0.1011 MDMin: 59 10:28:06 -4443.968468 0.1951 MDMin: 60 10:28:07 -4443.968592 0.0994 MDMin: 61 10:28:09 -4443.968662 0.0543 MDMin: 62 10:28:10 -4443.968757 0.0950 MDMin: 63 10:28:11 -4443.968843 0.1803 MDMin: 64 10:28:13 -4443.968918 0.1811 MDMin: 65 10:28:14 -4443.968985 0.0569 MDMin: 66 10:28:16 -4443.969061 0.0803 MDMin: 67 10:28:17 -4443.969153 0.1566 MDMin: 68 10:28:19 -4443.969215 0.2301 MDMin: 69 10:28:20 -4443.969272 0.0764 MDMin: 70 10:28:21 -4443.969331 0.0816 MDMin: 71 10:28:23 -4443.969411 0.1440 MDMin: 72 10:28:24 -4443.969472 0.2038 MDMin: 73 10:28:26 -4443.969514 0.0986 MDMin: 74 10:28:27 -4443.969560 0.1028 MDMin: 75 10:28:29 -4443.969621 0.1607 MDMin: 76 10:28:30 -4443.969663 0.2163 MDMin: 77 10:28:31 -4443.969698 0.1369 MDMin: 78 10:28:33 -4443.969729 0.1158 MDMin: 79 10:28:34 -4443.969772 0.1611 MDMin: 80 10:28:36 -4443.969814 0.2060 MDMin: 81 10:28:37 -4443.969842 0.1551 MDMin: 82 10:28:39 -4443.969867 0.1121 MDMin: 83 10:28:40 -4443.969902 0.1467 MDMin: 84 10:28:41 -4443.969939 0.1862 MDMin: 85 10:28:43 -4443.969964 0.1499 MDMin: 86 10:28:44 -4443.969984 0.0914 MDMin: 87 10:28:46 -4443.970015 0.1231 MDMin: 88 10:28:47 -4443.970046 0.1672 MDMin: 89 10:28:49 -4443.970070 0.1302 MDMin: 90 10:28:50 -4443.970085 0.0749 MDMin: 91 10:28:51 -4443.970113 0.0960 MDMin: 92 10:28:53 -4443.970138 0.1670 MDMin: 93 10:28:54 -4443.970160 0.1124 MDMin: 94 10:28:56 -4443.970173 0.0675 MDMin: 95 10:28:57 -4443.970196 0.0793 MDMin: 96 10:28:59 -4443.970223 0.1587 MDMin: 97 10:29:00 -4443.970240 0.1125 MDMin: 98 10:29:01 -4443.970252 0.0716 MDMin: 99 10:29:03 -4443.970270 0.0730 MDMin: 100 10:29:04 -4443.970298 0.1439 MDMin: 101 10:29:06 -4443.970313 0.1251 MDMin: 102 10:29:07 -4443.970323 0.0748 MDMin: 103 10:29:09 -4443.970339 0.0759 MDMin: 104 10:29:10 -4443.970366 0.1071 MDMin: 105 10:29:12 -4443.970388 0.1701 MDMin: 106 10:29:13 -4443.970394 0.0776 MDMin: 107 10:29:14 -4443.970409 0.0786 MDMin: 108 10:29:16 -4443.970430 0.0781 MDMin: 109 10:29:17 -4443.970454 0.1712 MDMin: 110 10:29:19 -4443.970462 0.0799 MDMin: 111 10:29:20 -4443.970469 0.0813 MDMin: 112 10:29:22 -4443.970484 0.0813 MDMin: 113 10:29:23 -4443.970500 0.1346 MDMin: 114 10:29:24 -4443.970512 0.1537 MDMin: 115 10:29:26 -4443.970519 0.0839 MDMin: 116 10:29:27 -4443.970530 0.0937 MDMin: 117 10:29:29 -4443.970543 0.1085 MDMin: 118 10:29:30 -4443.970556 0.1523 MDMin: 119 10:29:32 -4443.970564 0.1420 MDMin: 120 10:29:33 -4443.970571 0.1022 MDMin: 121 10:29:34 -4443.970581 0.1141 MDMin: 122 10:29:36 -4443.970589 0.1560 MDMin: 123 10:29:37 -4443.970598 0.1512 MDMin: 124 10:29:39 -4443.970606 0.1288 MDMin: 125 10:29:40 -4443.970612 0.1529 MDMin: 126 10:29:42 -4443.970621 0.1721 MDMin: 127 10:29:43 -4443.970630 0.1755 MDMin: 128 10:29:44 -4443.970635 0.1731 MDMin: 129 10:29:46 -4443.970643 0.1787 MDMin: 130 10:29:47 -4443.970651 0.1961 MDMin: 131 10:29:49 -4443.970658 0.2026 MDMin: 132 10:29:50 -4443.970665 0.2039 MDMin: 133 10:29:52 -4443.970673 0.2072 MDMin: 134 10:29:53 -4443.970680 0.2152 MDMin: 135 10:29:54 -4443.970687 0.2233 MDMin: 136 10:29:56 -4443.970694 0.2235 MDMin: 137 10:29:57 -4443.970701 0.2294 MDMin: 138 10:29:59 -4443.970707 0.2295 MDMin: 139 10:30:00 -4443.970715 0.2437 MDMin: 140 10:30:02 -4443.970722 0.2439 MDMin: 141 10:30:03 -4443.970728 0.2781 MDMin: 142 10:30:05 -4443.970735 0.2756 MDMin: 143 10:30:06 -4443.970742 0.3183 MDMin: 144 10:30:07 -4443.970749 0.3113 MDMin: 145 10:30:09 -4443.970755 0.3583 MDMin: 146 10:30:10 -4443.970762 0.3480 MDMin: 147 10:30:12 -4443.970769 0.3990 MDMin: 148 10:30:13 -4443.970776 0.3853 MDMin: 149 10:30:15 -4443.970782 0.4357 MDMin: 150 10:30:16 -4443.970788 0.4149 MDMin: 151 10:30:17 -4443.970795 0.4635 MDMin: 152 10:30:19 -4443.970801 0.4376 MDMin: 153 10:30:20 -4443.970808 0.4831 MDMin: 154 10:30:22 -4443.970814 0.4527 MDMin: 155 10:30:23 -4443.970820 0.4947 MDMin: 156 10:30:25 -4443.970826 0.4568 MDMin: 157 10:30:26 -4443.970833 0.4935 MDMin: 158 10:30:28 -4443.970839 0.4526 MDMin: 159 10:30:29 -4443.970846 0.4850 MDMin: 160 10:30:30 -4443.970852 0.4392 MDMin: 161 10:30:32 -4443.970857 0.4674 MDMin: 162 10:30:33 -4443.970864 0.4218 MDMin: 163 10:30:35 -4443.970870 0.4479 MDMin: 164 10:30:36 -4443.970876 0.4024 MDMin: 165 10:30:38 -4443.970882 0.4238 MDMin: 166 10:30:39 -4443.970888 0.3806 MDMin: 167 10:30:40 -4443.970894 0.3913 MDMin: 168 10:30:42 -4443.970900 0.3421 MDMin: 169 10:30:43 -4443.970906 0.3346 MDMin: 170 10:30:45 -4443.970911 0.3018 MDMin: 171 10:30:46 -4443.970917 0.3605 MDMin: 172 10:30:48 -4443.970923 0.3360 MDMin: 173 10:30:49 -4443.970929 0.3801 MDMin: 174 10:30:50 -4443.970935 0.3439 MDMin: 175 10:30:52 -4443.970940 0.3784 MDMin: 176 10:30:53 -4443.970946 0.3371 MDMin: 177 10:30:55 -4443.970952 0.3662 MDMin: 178 10:30:56 -4443.970958 0.3239 MDMin: 179 10:30:58 -4443.970964 0.3481 MDMin: 180 10:30:59 -4443.970969 0.3059 MDMin: 181 10:31:00 -4443.970975 0.3266 MDMin: 182 10:31:02 -4443.970981 0.2862 MDMin: 183 10:31:03 -4443.970987 0.3034 MDMin: 184 10:31:05 -4443.970992 0.2651 MDMin: 185 10:31:06 -4443.970998 0.2803 MDMin: 186 10:31:08 -4443.971004 0.2449 MDMin: 187 10:31:09 -4443.971010 0.2578 MDMin: 188 10:31:10 -4443.971016 0.2252 MDMin: 189 10:31:12 -4443.971022 0.2367 MDMin: 190 10:31:13 -4443.971027 0.2071 MDMin: 191 10:31:15 -4443.971033 0.2167 MDMin: 192 10:31:16 -4443.971039 0.1899 MDMin: 193 10:31:18 -4443.971045 0.1980 MDMin: 194 10:31:19 -4443.971051 0.1739 MDMin: 195 10:31:21 -4443.971057 0.1803 MDMin: 196 10:31:22 -4443.971063 0.1582 MDMin: 197 10:31:23 -4443.971068 0.1638 MDMin: 198 10:31:25 -4443.971074 0.1437 MDMin: 199 10:31:26 -4443.971080 0.1480 MDMin: 200 10:31:28 -4443.971086 0.1298 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4443.966033 Iterations: 15 Function evaluations: 30 Formation Energy: 0.37338125260612287 Migration Energy: 0.2918982247729218 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.556296230970247, 2.058807629201965] [6, 0.5875400576051106, 1.7184949440420496] [7, 0.2918982247729218, 0.37338125260612287] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.556296230970247, 0.5875400576051106] Fitting Results: (array([ 0.6304574 , -9.27014636]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5875400576051106, 0.2918982247729218] Fitting Results: (array([ -0.21092568, 172.4685993 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.556296230970247, 0.5875400576051106, 0.2918982247729218] Fitting Results: (array([ 0.25326741, 43.48206757]), array([0.02745818]), 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: [2.058807629201965, 1.7184949440420496] Fitting Results: (array([ 1.25103246, 100.9718956 ]), 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: [1.7184949440420496, 0.37338125260612287] Fitting Results: (array([ -1.91437117, 784.69908009]), 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: [2.058807629201965, 1.7184949440420496, 0.37338125260612287] Fitting Results: (array([-1.68010297e-01, 2.99433278e+02]), array([0.38863547]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.2109256798865489, 0.46419308926524383] Vacancy Formation Energy: [-1.914371167473879, 1.7463608699758688] 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" -0.2109256798865489 "source-unit" "eV" "source-std-uncert-value" 0.46419308926524383 } "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" 3.082927376031875 "source-unit" "angstrom" } "host-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-c" { "source-value" 3.082927376031875 "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" -1.914371167473879 "source-unit" "eV" "source-std-uncert-value" 1.7463608699758688 } "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" 3.082927376031875 "source-unit" "angstrom" } "host-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "host-c" { "source-value" 3.082927376031875 "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" -12.977025729410963 "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" 3.082927376031875 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.082927376031875 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.082927376031875 "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" ] } } ]