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: Ag MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_002 fcc [4.079999998211861] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:03:53 -724.020417 2.2693 MDMin: 1 12:03:54 -724.159039 1.6822 MDMin: 2 12:03:55 -724.388922 0.7398 MDMin: 3 12:03:55 -724.451015 1.0547 MDMin: 4 12:03:57 -724.464225 0.3169 MDMin: 5 12:03:57 -724.472981 0.2110 MDMin: 6 12:03:58 -724.485399 0.1505 MDMin: 7 12:03:59 -724.495735 0.1966 MDMin: 8 12:04:00 -724.499066 0.2244 MDMin: 9 12:04:01 -724.500264 0.1062 MDMin: 10 12:04:02 -724.503128 0.0951 MDMin: 11 12:04:04 -724.506708 0.1050 MDMin: 12 12:04:05 -724.509734 0.1655 MDMin: 13 12:04:07 -724.510832 0.1229 MDMin: 14 12:04:08 -724.512499 0.1771 MDMin: 15 12:04:10 -724.513387 0.2810 MDMin: 16 12:04:11 -724.514209 0.3186 MDMin: 17 12:04:13 -724.514988 0.1801 MDMin: 18 12:04:13 -724.515756 0.1305 MDMin: 19 12:04:14 -724.515904 0.1181 MDMin: 20 12:04:16 -724.516275 0.0821 MDMin: 21 12:04:17 -724.516621 0.0573 MDMin: 22 12:04:18 -724.516951 0.0714 MDMin: 23 12:04:19 -724.517233 0.0836 MDMin: 24 12:04:20 -724.517461 0.0900 MDMin: 25 12:04:21 -724.517649 0.0861 MDMin: 26 12:04:22 -724.517798 0.1677 MDMin: 27 12:04:23 -724.517878 0.1777 MDMin: 28 12:04:25 -724.517928 0.0652 MDMin: 29 12:04:26 -724.518012 0.0833 MDMin: 30 12:04:28 -724.518118 0.1803 MDMin: 31 12:04:29 -724.518179 0.1770 MDMin: 32 12:04:31 -724.518211 0.0389 MDMin: 33 12:04:31 -724.518287 0.0336 MDMin: 34 12:04:33 -724.518400 0.1052 MDMin: 35 12:04:34 -724.518483 0.2793 MDMin: 36 12:04:35 -724.518504 0.0229 MDMin: 37 12:04:35 -724.518554 0.0239 MDMin: 38 12:04:36 -724.518632 0.0671 MDMin: 39 12:04:37 -724.518702 0.2134 MDMin: 40 12:04:38 -724.518723 0.0992 MDMin: 41 12:04:39 -724.518743 0.1837 MDMin: 42 12:04:41 -724.518778 0.6289 MDMin: 43 12:04:42 -724.518811 0.4422 MDMin: 44 12:04:42 -724.518857 0.3772 MDMin: 45 12:04:43 -724.518889 0.4220 MDMin: 46 12:04:44 -724.518899 0.1005 MDMin: 47 12:04:46 -724.518413 0.2671 MDMin: 48 12:04:47 -724.518955 0.1176 MDMin: 49 12:04:49 -724.518968 0.1935 MDMin: 50 12:04:51 -724.518991 0.4096 MDMin: 51 12:04:52 -724.519015 0.4897 MDMin: 52 12:04:53 -724.519043 0.1466 MDMin: 53 12:04:54 -724.519077 0.6179 MDMin: 54 12:04:55 -724.519082 0.1132 MDMin: 55 12:04:58 -724.519104 0.2758 MDMin: 56 12:04:59 -724.519108 0.0564 MDMin: 57 12:05:00 -724.519123 0.0830 MDMin: 58 12:05:01 -724.519133 0.0947 MDMin: 59 12:05:02 -724.519137 0.0390 MDMin: 60 12:05:04 -724.519146 0.0370 MDMin: 61 12:05:05 -724.519158 0.0836 MDMin: 62 12:05:06 -724.519166 0.1258 MDMin: 63 12:05:08 -724.519168 0.0324 MDMin: 64 12:05:08 -724.519175 0.0312 MDMin: 65 12:05:10 -724.519185 0.0680 MDMin: 66 12:05:10 -724.519190 0.1146 MDMin: 67 12:05:12 -724.519192 0.0289 MDMin: 68 12:05:13 -724.519197 0.0283 MDMin: 69 12:05:15 -724.519204 0.0277 MDMin: 70 12:05:17 -724.519211 0.1009 MDMin: 71 12:05:18 -724.519213 0.0730 MDMin: 72 12:05:19 -724.519213 0.0272 MDMin: 73 12:05:20 -724.519216 0.0272 MDMin: 74 12:05:21 -724.519219 0.0495 MDMin: 75 12:05:23 -724.519221 0.1114 MDMin: 76 12:05:23 -724.519222 0.0276 MDMin: 77 12:05:23 -724.519223 0.0279 MDMin: 78 12:05:24 -724.519225 0.0286 MDMin: 79 12:05:24 -724.519227 0.0478 MDMin: 80 12:05:25 -724.519227 0.1013 MDMin: 81 12:05:26 -724.519227 0.0381 MDMin: 82 12:05:27 -724.519228 0.0642 MDMin: 83 12:05:28 -724.519228 0.1575 MDMin: 84 12:05:28 -724.519228 0.6102 MDMin: 85 12:05:29 -724.519227 0.3807 MDMin: 86 12:05:32 -724.519227 0.6239 MDMin: 87 12:05:33 -724.519227 0.1619 MDMin: 88 12:05:35 -724.519226 0.1524 MDMin: 89 12:05:36 -724.519226 0.2301 MDMin: 90 12:05:37 -724.519225 0.3348 MDMin: 91 12:05:38 -724.519224 0.4942 MDMin: 92 12:05:39 -724.519223 0.2563 MDMin: 93 12:05:41 -724.519222 0.4504 MDMin: 94 12:05:42 -724.519222 0.1335 MDMin: 95 12:05:43 -724.519221 0.2018 MDMin: 96 12:05:44 -724.519221 0.0596 MDMin: 97 12:05:46 -724.519219 0.0994 MDMin: 98 12:05:47 -724.519217 0.1107 MDMin: 99 12:05:48 -724.519217 0.0447 MDMin: 100 12:05:49 -724.519215 0.0409 MDMin: 101 12:05:49 -724.519211 0.0731 MDMin: 102 12:05:51 -724.519209 0.1208 MDMin: 103 12:05:52 -724.519208 0.0345 MDMin: 104 12:05:53 -724.519205 0.0467 MDMin: 105 12:05:54 -724.519201 0.0703 MDMin: 106 12:05:56 -724.519199 0.0799 MDMin: 107 12:05:57 -724.519198 0.0318 MDMin: 108 12:05:58 -724.519194 0.0319 MDMin: 109 12:05:59 -724.519189 0.0346 MDMin: 110 12:06:00 -724.519184 0.0941 MDMin: 111 12:06:01 -724.519182 0.0484 MDMin: 112 12:06:03 -724.519181 0.0385 MDMin: 113 12:06:04 -724.519177 0.0422 MDMin: 114 12:06:05 -724.519171 0.0506 MDMin: 115 12:06:06 -724.519164 0.1226 MDMin: 116 12:06:07 -724.519161 0.1389 MDMin: 117 12:06:08 -724.519160 0.0787 MDMin: 118 12:06:09 -724.519155 0.0966 MDMin: 119 12:06:10 -724.519148 0.1354 MDMin: 120 12:06:12 -724.519140 0.1939 MDMin: 121 12:06:13 -724.519135 0.4160 MDMin: 122 12:06:14 -724.519132 0.2468 MDMin: 123 12:06:15 -724.519129 0.2155 MDMin: 124 12:06:16 -724.519123 0.1875 MDMin: 125 12:06:17 -724.519115 0.3416 MDMin: 126 12:06:18 -724.519111 0.2322 MDMin: 127 12:06:19 -724.519109 0.1373 MDMin: 128 12:06:21 -724.519101 0.1180 MDMin: 129 12:06:22 -724.519087 0.0870 MDMin: 130 12:06:24 -724.519068 0.3519 MDMin: 131 12:06:25 -724.519064 0.0982 MDMin: 132 12:06:25 -724.519061 0.0503 MDMin: 133 12:06:26 -724.519049 0.0447 MDMin: 134 12:06:27 -724.519028 0.0393 MDMin: 135 12:06:28 -724.518993 0.0699 MDMin: 136 12:06:29 -724.518966 0.2575 MDMin: 137 12:06:30 -724.518960 0.0269 MDMin: 138 12:06:31 -724.518940 0.0246 MDMin: 139 12:06:32 -724.518904 0.0513 MDMin: 140 12:06:33 -724.518873 0.1698 MDMin: 141 12:06:34 -724.518863 0.0418 MDMin: 142 12:06:34 -724.518855 0.0275 MDMin: 143 12:06:35 -724.518831 0.0274 MDMin: 144 12:06:36 -724.518788 0.0267 MDMin: 145 12:06:37 -724.518723 0.0302 MDMin: 146 12:06:38 -724.518638 0.0532 MDMin: 147 12:06:39 -724.518569 0.1285 MDMin: 148 12:06:39 -724.518542 0.1649 MDMin: 149 12:06:40 -724.518521 0.2468 MDMin: 150 12:06:41 -724.518492 0.4512 MDMin: 151 12:06:42 -724.518455 0.6828 MDMin: 152 12:06:43 -724.518416 0.7191 MDMin: 153 12:06:44 -724.518394 0.4658 MDMin: 154 12:06:45 -724.518379 0.2369 MDMin: 155 12:06:46 -724.518347 0.3748 MDMin: 156 12:06:47 -724.518308 0.5228 MDMin: 157 12:06:48 -724.518288 0.5643 MDMin: 158 12:06:49 -724.518280 0.1103 MDMin: 159 12:06:50 -724.518255 0.0970 MDMin: 160 12:06:51 -724.518208 0.1257 MDMin: 161 12:06:53 -724.518160 0.5433 MDMin: 162 12:06:53 -724.518150 0.0994 MDMin: 163 12:06:54 -724.518140 0.0803 MDMin: 164 12:06:55 -724.518112 0.0780 MDMin: 165 12:06:55 -724.518062 0.0747 MDMin: 166 12:06:56 -724.517990 0.1106 MDMin: 167 12:06:57 -724.517952 0.3146 MDMin: 168 12:06:58 -724.517943 0.0683 MDMin: 169 12:06:59 -724.517905 0.0666 MDMin: 170 12:06:59 -724.517867 0.1494 MDMin: 171 12:07:00 -724.517851 0.0903 MDMin: 172 12:07:01 -724.517842 0.0638 MDMin: 173 12:07:02 -724.517815 0.0625 MDMin: 174 12:07:03 -724.517769 0.0601 MDMin: 175 12:07:03 -724.517713 0.1479 MDMin: 176 12:07:04 -724.517694 0.1879 MDMin: 177 12:07:05 -724.517685 0.0550 MDMin: 178 12:07:05 -724.517659 0.0531 MDMin: 179 12:07:06 -724.517616 0.0498 MDMin: 180 12:07:07 -724.517566 0.1260 MDMin: 181 12:07:07 -724.517550 0.1491 MDMin: 182 12:07:07 -724.517542 0.0481 MDMin: 183 12:07:08 -724.517519 0.0483 MDMin: 184 12:07:09 -724.517483 0.0464 MDMin: 185 12:07:09 -724.517445 0.0869 MDMin: 186 12:07:10 -724.517431 0.0493 MDMin: 187 12:07:11 -724.517423 0.0469 MDMin: 188 12:07:11 -724.517402 0.0452 MDMin: 189 12:07:12 -724.517377 0.0984 MDMin: 190 12:07:13 -724.517364 0.1021 MDMin: 191 12:07:13 -724.517358 0.0461 MDMin: 192 12:07:14 -724.517340 0.0474 MDMin: 193 12:07:15 -724.517311 0.0488 MDMin: 194 12:07:16 -724.517275 0.0699 MDMin: 195 12:07:16 -724.517244 0.1456 MDMin: 196 12:07:16 -724.517233 0.1983 MDMin: 197 12:07:16 -724.517226 0.2046 MDMin: 198 12:07:17 -724.517215 0.3122 MDMin: 199 12:07:17 -724.517202 0.3793 MDMin: 200 12:07:17 -724.517189 0.5387 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 724.513195 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8806315228156336 Migration Energy: 1.3561734272780086 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:07:19 -1419.419168 2.2705 MDMin: 1 12:07:20 -1419.558202 1.6829 MDMin: 2 12:07:21 -1419.788492 0.7404 MDMin: 3 12:07:22 -1419.850556 1.0604 MDMin: 4 12:07:23 -1419.863704 0.3171 MDMin: 5 12:07:24 -1419.872489 0.2097 MDMin: 6 12:07:24 -1419.884905 0.1498 MDMin: 7 12:07:25 -1419.895214 0.1945 MDMin: 8 12:07:26 -1419.898536 0.2211 MDMin: 9 12:07:26 -1419.899758 0.1060 MDMin: 10 12:07:27 -1419.902648 0.0948 MDMin: 11 12:07:28 -1419.906301 0.1011 MDMin: 12 12:07:29 -1419.909466 0.1671 MDMin: 13 12:07:29 -1419.910614 0.1286 MDMin: 14 12:07:30 -1419.912182 0.1839 MDMin: 15 12:07:31 -1419.913083 0.2863 MDMin: 16 12:07:31 -1419.913936 0.3134 MDMin: 17 12:07:32 -1419.914763 0.1760 MDMin: 18 12:07:32 -1419.915560 0.1321 MDMin: 19 12:07:33 -1419.915728 0.1199 MDMin: 20 12:07:34 -1419.916141 0.0846 MDMin: 21 12:07:35 -1419.916544 0.0577 MDMin: 22 12:07:35 -1419.916913 0.0722 MDMin: 23 12:07:36 -1419.917212 0.0835 MDMin: 24 12:07:37 -1419.917455 0.1094 MDMin: 25 12:07:38 -1419.917636 0.2546 MDMin: 26 12:07:39 -1419.917726 0.1984 MDMin: 27 12:07:40 -1419.917792 0.0799 MDMin: 28 12:07:40 -1419.917911 0.1044 MDMin: 29 12:07:41 -1419.918058 0.2400 MDMin: 30 12:07:42 -1419.918136 0.2156 MDMin: 31 12:07:43 -1419.918177 0.0501 MDMin: 32 12:07:44 -1419.918283 0.0420 MDMin: 33 12:07:44 -1419.918449 0.0568 MDMin: 34 12:07:45 -1419.918634 0.2733 MDMin: 35 12:07:45 -1419.918680 0.1912 MDMin: 36 12:07:46 -1419.918704 0.0232 MDMin: 37 12:07:46 -1419.918781 0.0363 MDMin: 38 12:07:47 -1419.918886 0.1217 MDMin: 39 12:07:47 -1419.918948 0.2237 MDMin: 40 12:07:48 -1419.918973 0.1500 MDMin: 41 12:07:48 -1419.919017 0.4200 MDMin: 42 12:07:49 -1419.919067 0.5695 MDMin: 43 12:07:49 -1419.919126 0.3388 MDMin: 44 12:07:50 -1419.919171 0.5163 MDMin: 45 12:07:50 -1419.919185 0.1505 MDMin: 46 12:07:51 -1419.919241 0.1861 MDMin: 47 12:07:52 -1419.919268 0.2419 MDMin: 48 12:07:52 -1419.919298 0.4469 MDMin: 49 12:07:52 -1419.919335 0.4998 MDMin: 50 12:07:53 -1419.919382 0.3026 MDMin: 51 12:07:53 -1419.919420 0.5665 MDMin: 52 12:07:54 -1419.919430 0.1156 MDMin: 53 12:07:54 -1419.919469 0.2515 MDMin: 54 12:07:55 -1419.919482 0.0566 MDMin: 55 12:07:55 -1419.919504 0.0518 MDMin: 56 12:07:56 -1419.919538 0.1003 MDMin: 57 12:07:56 -1419.919561 0.1515 MDMin: 58 12:07:57 -1419.919567 0.0400 MDMin: 59 12:07:57 -1419.919590 0.0558 MDMin: 60 12:07:58 -1419.919612 0.1067 MDMin: 61 12:07:58 -1419.919622 0.0460 MDMin: 62 12:07:58 -1419.919632 0.0324 MDMin: 63 12:07:59 -1419.919648 0.0505 MDMin: 64 12:07:59 -1419.919663 0.0925 MDMin: 65 12:08:00 -1419.919671 0.0578 MDMin: 66 12:08:00 -1419.919678 0.0295 MDMin: 67 12:08:01 -1419.919691 0.0467 MDMin: 68 12:08:01 -1419.919705 0.0886 MDMin: 69 12:08:01 -1419.919712 0.0690 MDMin: 70 12:08:02 -1419.919717 0.0283 MDMin: 71 12:08:02 -1419.919727 0.0353 MDMin: 72 12:08:03 -1419.919740 0.0758 MDMin: 73 12:08:03 -1419.919747 0.0912 MDMin: 74 12:08:03 -1419.919750 0.0285 MDMin: 75 12:08:04 -1419.919759 0.0288 MDMin: 76 12:08:04 -1419.919770 0.0539 MDMin: 77 12:08:04 -1419.919778 0.1230 MDMin: 78 12:08:05 -1419.919781 0.0309 MDMin: 79 12:08:05 -1419.919786 0.0319 MDMin: 80 12:08:06 -1419.919793 0.0489 MDMin: 81 12:08:06 -1419.919799 0.0991 MDMin: 82 12:08:06 -1419.919802 0.0413 MDMin: 83 12:08:07 -1419.919805 0.0409 MDMin: 84 12:08:07 -1419.919810 0.0467 MDMin: 85 12:08:08 -1419.919815 0.0900 MDMin: 86 12:08:08 -1419.919818 0.0851 MDMin: 87 12:08:08 -1419.919820 0.0832 MDMin: 88 12:08:09 -1419.919823 0.1152 MDMin: 89 12:08:09 -1419.919827 0.1905 MDMin: 90 12:08:10 -1419.919830 0.3366 MDMin: 91 12:08:10 -1419.919832 0.4953 MDMin: 92 12:08:11 -1419.919835 0.5256 MDMin: 93 12:08:11 -1419.919837 0.5070 MDMin: 94 12:08:11 -1419.919838 0.1970 MDMin: 95 12:08:12 -1419.919840 0.1596 MDMin: 96 12:08:12 -1419.919844 0.1854 MDMin: 97 12:08:12 -1419.919846 0.5175 MDMin: 98 12:08:13 -1419.919846 0.9740 MDMin: 99 12:08:13 -1419.919846 0.4704 MDMin: 100 12:08:13 -1419.919846 0.2664 MDMin: 101 12:08:13 -1419.919846 0.2884 MDMin: 102 12:08:14 -1419.919846 0.3541 MDMin: 103 12:08:14 -1419.919845 0.8188 MDMin: 104 12:08:14 -1419.919845 0.2669 MDMin: 105 12:08:15 -1419.919844 0.1442 MDMin: 106 12:08:15 -1419.919844 0.1529 MDMin: 107 12:08:16 -1419.919842 0.1927 MDMin: 108 12:08:16 -1419.919840 0.5455 MDMin: 109 12:08:17 -1419.919839 0.2614 MDMin: 110 12:08:17 -1419.919839 0.1617 MDMin: 111 12:08:17 -1419.919838 0.1627 MDMin: 112 12:08:18 -1419.919835 0.1709 MDMin: 113 12:08:18 -1419.919833 0.3967 MDMin: 114 12:08:18 -1419.919832 0.2425 MDMin: 115 12:08:19 -1419.919832 0.1240 MDMin: 116 12:08:19 -1419.919831 0.1170 MDMin: 117 12:08:19 -1419.919829 0.1238 MDMin: 118 12:08:20 -1419.919827 0.3223 MDMin: 119 12:08:20 -1419.919826 0.1384 MDMin: 120 12:08:20 -1419.919826 0.0865 MDMin: 121 12:08:20 -1419.919825 0.0834 MDMin: 122 12:08:21 -1419.919823 0.0811 MDMin: 123 12:08:21 -1419.919821 0.1430 MDMin: 124 12:08:21 -1419.919820 0.3207 MDMin: 125 12:08:22 -1419.919820 0.0737 MDMin: 126 12:08:22 -1419.919819 0.0745 MDMin: 127 12:08:22 -1419.919818 0.0787 MDMin: 128 12:08:23 -1419.919816 0.1454 MDMin: 129 12:08:23 -1419.919816 0.3228 MDMin: 130 12:08:23 -1419.919816 0.0804 MDMin: 131 12:08:23 -1419.919815 0.0812 MDMin: 132 12:08:24 -1419.919814 0.0865 MDMin: 133 12:08:24 -1419.919813 0.2018 MDMin: 134 12:08:24 -1419.919812 0.2343 MDMin: 135 12:08:25 -1419.919812 0.0603 MDMin: 136 12:08:25 -1419.919812 0.0543 MDMin: 137 12:08:25 -1419.919810 0.0704 MDMin: 138 12:08:25 -1419.919809 0.2246 MDMin: 139 12:08:26 -1419.919809 0.0908 MDMin: 140 12:08:26 -1419.919809 0.0395 MDMin: 141 12:08:27 -1419.919808 0.0413 MDMin: 142 12:08:27 -1419.919807 0.0532 MDMin: 143 12:08:27 -1419.919806 0.1796 MDMin: 144 12:08:28 -1419.919805 0.2247 MDMin: 145 12:08:28 -1419.919805 0.0969 MDMin: 146 12:08:28 -1419.919804 0.1215 MDMin: 147 12:08:29 -1419.919803 0.1648 MDMin: 148 12:08:29 -1419.919802 0.3709 MDMin: 149 12:08:29 -1419.919802 0.4057 MDMin: 150 12:08:30 -1419.919802 0.1917 MDMin: 151 12:08:30 -1419.919801 0.1740 MDMin: 152 12:08:30 -1419.919801 0.3169 MDMin: 153 12:08:31 -1419.919801 0.3882 MDMin: 154 12:08:31 -1419.919801 0.1348 MDMin: 155 12:08:31 -1419.919801 0.1233 MDMin: 156 12:08:32 -1419.919802 0.1672 MDMin: 157 12:08:32 -1419.919803 0.3973 MDMin: 158 12:08:32 -1419.919803 0.0969 MDMin: 159 12:08:33 -1419.919803 0.0862 MDMin: 160 12:08:33 -1419.919804 0.0872 MDMin: 161 12:08:33 -1419.919805 0.1972 MDMin: 162 12:08:34 -1419.919806 0.2224 MDMin: 163 12:08:34 -1419.919807 0.0660 MDMin: 164 12:08:35 -1419.919808 0.0679 MDMin: 165 12:08:35 -1419.919809 0.1109 MDMin: 166 12:08:35 -1419.919811 0.2444 MDMin: 167 12:08:36 -1419.919812 0.0870 MDMin: 168 12:08:36 -1419.919812 0.0659 MDMin: 169 12:08:36 -1419.919814 0.0734 MDMin: 170 12:08:37 -1419.919816 0.1174 MDMin: 171 12:08:37 -1419.919818 0.2702 MDMin: 172 12:08:38 -1419.919819 0.2123 MDMin: 173 12:08:38 -1419.919819 0.1575 MDMin: 174 12:08:38 -1419.919820 0.2203 MDMin: 175 12:08:38 -1419.919822 0.3637 MDMin: 176 12:08:39 -1419.919823 0.6022 MDMin: 177 12:08:39 -1419.919824 0.6857 MDMin: 178 12:08:40 -1419.919824 0.6727 MDMin: 179 12:08:40 -1419.919825 0.5630 MDMin: 180 12:08:40 -1419.919825 0.3087 MDMin: 181 12:08:41 -1419.919825 0.3163 MDMin: 182 12:08:41 -1419.919826 0.4133 MDMin: 183 12:08:42 -1419.919826 0.2819 MDMin: 184 12:08:42 -1419.919827 0.2284 MDMin: 185 12:08:42 -1419.919827 0.3411 MDMin: 186 12:08:43 -1419.919827 0.6688 MDMin: 187 12:08:43 -1419.919827 1.1454 MDMin: 188 12:08:43 -1419.919826 1.2056 MDMin: 189 12:08:44 -1419.919826 0.7089 MDMin: 190 12:08:44 -1419.919826 0.4137 MDMin: 191 12:08:45 -1419.919824 0.1981 MDMin: 192 12:08:45 -1419.919822 0.4365 MDMin: 193 12:08:45 -1419.919821 0.3517 MDMin: 194 12:08:46 -1419.919820 0.1027 MDMin: 195 12:08:46 -1419.919818 0.0929 MDMin: 196 12:08:46 -1419.919814 0.0761 MDMin: 197 12:08:47 -1419.919807 0.2317 MDMin: 198 12:08:47 -1419.919805 0.2060 MDMin: 199 12:08:47 -1419.919804 0.0577 MDMin: 200 12:08:47 -1419.919800 0.0538 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1419.918802 Iterations: 17 Function evaluations: 34 Formation Energy: 0.8801660963729319 Migration Energy: 1.351032143062639 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:08:49 -2456.818391 2.2713 MDMin: 1 12:08:50 -2456.957704 1.6836 MDMin: 2 12:08:50 -2457.188338 0.7407 MDMin: 3 12:08:51 -2457.250488 1.0619 MDMin: 4 12:08:51 -2457.263628 0.3175 MDMin: 5 12:08:51 -2457.272426 0.2097 MDMin: 6 12:08:52 -2457.284848 0.1495 MDMin: 7 12:08:52 -2457.295144 0.1938 MDMin: 8 12:08:53 -2457.298450 0.2200 MDMin: 9 12:08:53 -2457.299669 0.1058 MDMin: 10 12:08:54 -2457.302549 0.0947 MDMin: 11 12:08:54 -2457.306195 0.1004 MDMin: 12 12:08:54 -2457.309363 0.1667 MDMin: 13 12:08:55 -2457.310511 0.1296 MDMin: 14 12:08:56 -2457.312044 0.1852 MDMin: 15 12:08:56 -2457.312944 0.2875 MDMin: 16 12:08:56 -2457.313800 0.3121 MDMin: 17 12:08:57 -2457.314638 0.1741 MDMin: 18 12:08:57 -2457.315447 0.1322 MDMin: 19 12:08:58 -2457.315620 0.1198 MDMin: 20 12:08:58 -2457.316045 0.0841 MDMin: 21 12:08:59 -2457.316463 0.0580 MDMin: 22 12:08:59 -2457.316844 0.0726 MDMin: 23 12:09:00 -2457.317152 0.0837 MDMin: 24 12:09:00 -2457.317408 0.0895 MDMin: 25 12:09:00 -2457.317614 0.2320 MDMin: 26 12:09:01 -2457.317722 0.2442 MDMin: 27 12:09:01 -2457.317785 0.0780 MDMin: 28 12:09:02 -2457.317906 0.0866 MDMin: 29 12:09:02 -2457.318071 0.2181 MDMin: 30 12:09:03 -2457.318166 0.2657 MDMin: 31 12:09:03 -2457.318206 0.0466 MDMin: 32 12:09:03 -2457.318320 0.0388 MDMin: 33 12:09:04 -2457.318497 0.0435 MDMin: 34 12:09:04 -2457.318705 0.2265 MDMin: 35 12:09:04 -2457.318767 0.2696 MDMin: 36 12:09:05 -2457.318792 0.0285 MDMin: 37 12:09:05 -2457.318877 0.0557 MDMin: 38 12:09:06 -2457.318977 0.1625 MDMin: 39 12:09:06 -2457.319022 0.1669 MDMin: 40 12:09:06 -2457.319050 0.1554 MDMin: 41 12:09:06 -2457.319102 0.4830 MDMin: 42 12:09:07 -2457.319156 0.5253 MDMin: 43 12:09:07 -2457.319228 0.4051 MDMin: 44 12:09:07 -2457.319296 0.5035 MDMin: 45 12:09:08 -2457.319333 0.5840 MDMin: 46 12:09:08 -2457.319349 0.2101 MDMin: 47 12:09:08 -2457.319401 0.1572 MDMin: 48 12:09:09 -2457.319458 0.3255 MDMin: 49 12:09:09 -2457.319473 0.0679 MDMin: 50 12:09:09 -2457.319516 0.0790 MDMin: 51 12:09:10 -2457.319567 0.1877 MDMin: 52 12:09:10 -2457.319586 0.0793 MDMin: 53 12:09:10 -2457.319601 0.0427 MDMin: 54 12:09:11 -2457.319634 0.0389 MDMin: 55 12:09:11 -2457.319677 0.0947 MDMin: 56 12:09:12 -2457.319699 0.1293 MDMin: 57 12:09:12 -2457.319708 0.0327 MDMin: 58 12:09:12 -2457.319735 0.0313 MDMin: 59 12:09:13 -2457.319771 0.0714 MDMin: 60 12:09:13 -2457.319793 0.1292 MDMin: 61 12:09:14 -2457.319799 0.0289 MDMin: 62 12:09:14 -2457.319821 0.0333 MDMin: 63 12:09:14 -2457.319845 0.0725 MDMin: 64 12:09:14 -2457.319857 0.0717 MDMin: 65 12:09:15 -2457.319864 0.0283 MDMin: 66 12:09:15 -2457.319880 0.0284 MDMin: 67 12:09:15 -2457.319902 0.0670 MDMin: 68 12:09:16 -2457.319918 0.1340 MDMin: 69 12:09:16 -2457.319923 0.0296 MDMin: 70 12:09:16 -2457.319935 0.0303 MDMin: 71 12:09:17 -2457.319952 0.0562 MDMin: 72 12:09:17 -2457.319966 0.1280 MDMin: 73 12:09:18 -2457.319971 0.0350 MDMin: 74 12:09:18 -2457.319978 0.0369 MDMin: 75 12:09:18 -2457.319990 0.0488 MDMin: 76 12:09:19 -2457.320001 0.1042 MDMin: 77 12:09:19 -2457.320006 0.0671 MDMin: 78 12:09:19 -2457.320011 0.0617 MDMin: 79 12:09:20 -2457.320019 0.0802 MDMin: 80 12:09:20 -2457.320029 0.1235 MDMin: 81 12:09:21 -2457.320036 0.2024 MDMin: 82 12:09:21 -2457.320042 0.3288 MDMin: 83 12:09:21 -2457.320048 0.4861 MDMin: 84 12:09:22 -2457.320054 0.4243 MDMin: 85 12:09:22 -2457.320060 0.6097 MDMin: 86 12:09:22 -2457.320062 0.1862 MDMin: 87 12:09:23 -2457.320067 0.1549 MDMin: 88 12:09:23 -2457.320075 0.2631 MDMin: 89 12:09:24 -2457.320079 0.3780 MDMin: 90 12:09:24 -2457.320081 0.2094 MDMin: 91 12:09:24 -2457.320085 0.3035 MDMin: 92 12:09:24 -2457.320089 0.3568 MDMin: 93 12:09:25 -2457.320094 0.5153 MDMin: 94 12:09:25 -2457.320096 0.3975 MDMin: 95 12:09:25 -2457.320097 0.3004 MDMin: 96 12:09:26 -2457.320099 0.2429 MDMin: 97 12:09:26 -2457.320101 0.5135 MDMin: 98 12:09:26 -2457.320102 0.2030 MDMin: 99 12:09:27 -2457.320103 0.1554 MDMin: 100 12:09:27 -2457.320104 0.1550 MDMin: 101 12:09:27 -2457.320107 0.1648 MDMin: 102 12:09:27 -2457.320108 0.5097 MDMin: 103 12:09:28 -2457.320109 0.1674 MDMin: 104 12:09:28 -2457.320109 0.1646 MDMin: 105 12:09:29 -2457.320110 0.1631 MDMin: 106 12:09:29 -2457.320111 0.1539 MDMin: 107 12:09:29 -2457.320112 0.1554 MDMin: 108 12:09:30 -2457.320113 0.5149 MDMin: 109 12:09:30 -2457.320113 0.1082 MDMin: 110 12:09:30 -2457.320113 0.1003 MDMin: 111 12:09:31 -2457.320114 0.0953 MDMin: 112 12:09:31 -2457.320114 0.0920 MDMin: 113 12:09:31 -2457.320115 0.1941 MDMin: 114 12:09:32 -2457.320115 0.2568 MDMin: 115 12:09:32 -2457.320115 0.0774 MDMin: 116 12:09:33 -2457.320116 0.0769 MDMin: 117 12:09:33 -2457.320116 0.0788 MDMin: 118 12:09:33 -2457.320117 0.1306 MDMin: 119 12:09:34 -2457.320117 0.2298 MDMin: 120 12:09:34 -2457.320117 0.0797 MDMin: 121 12:09:34 -2457.320117 0.0813 MDMin: 122 12:09:35 -2457.320117 0.0839 MDMin: 123 12:09:35 -2457.320118 0.1189 MDMin: 124 12:09:35 -2457.320118 0.1796 MDMin: 125 12:09:36 -2457.320118 0.0729 MDMin: 126 12:09:36 -2457.320118 0.0665 MDMin: 127 12:09:37 -2457.320118 0.0672 MDMin: 128 12:09:37 -2457.320117 0.1704 MDMin: 129 12:09:38 -2457.320117 0.0827 MDMin: 130 12:09:38 -2457.320117 0.0419 MDMin: 131 12:09:38 -2457.320117 0.0406 MDMin: 132 12:09:38 -2457.320117 0.1014 MDMin: 133 12:09:39 -2457.320116 0.1947 MDMin: 134 12:09:39 -2457.320116 0.0532 MDMin: 135 12:09:39 -2457.320116 0.0595 MDMin: 136 12:09:40 -2457.320116 0.0887 MDMin: 137 12:09:40 -2457.320115 0.1885 MDMin: 138 12:09:40 -2457.320115 0.1653 MDMin: 139 12:09:40 -2457.320114 0.1242 MDMin: 140 12:09:41 -2457.320114 0.1511 MDMin: 141 12:09:41 -2457.320113 0.2538 MDMin: 142 12:09:41 -2457.320113 0.3281 MDMin: 143 12:09:42 -2457.320113 0.2195 MDMin: 144 12:09:42 -2457.320112 0.1931 MDMin: 145 12:09:42 -2457.320112 0.2610 MDMin: 146 12:09:42 -2457.320112 0.2811 MDMin: 147 12:09:43 -2457.320112 0.1646 MDMin: 148 12:09:43 -2457.320112 0.1610 MDMin: 149 12:09:43 -2457.320112 0.2267 MDMin: 150 12:09:44 -2457.320112 0.2267 MDMin: 151 12:09:44 -2457.320112 0.1259 MDMin: 152 12:09:44 -2457.320112 0.1357 MDMin: 153 12:09:44 -2457.320112 0.2040 MDMin: 154 12:09:45 -2457.320112 0.1883 MDMin: 155 12:09:45 -2457.320112 0.0973 MDMin: 156 12:09:45 -2457.320112 0.1119 MDMin: 157 12:09:46 -2457.320113 0.1887 MDMin: 158 12:09:46 -2457.320113 0.1685 MDMin: 159 12:09:46 -2457.320113 0.0750 MDMin: 160 12:09:46 -2457.320114 0.0846 MDMin: 161 12:09:47 -2457.320114 0.1651 MDMin: 162 12:09:47 -2457.320115 0.1888 MDMin: 163 12:09:47 -2457.320115 0.0645 MDMin: 164 12:09:48 -2457.320116 0.0675 MDMin: 165 12:09:48 -2457.320117 0.1077 MDMin: 166 12:09:48 -2457.320119 0.2474 MDMin: 167 12:09:48 -2457.320119 0.1098 MDMin: 168 12:09:49 -2457.320119 0.0804 MDMin: 169 12:09:49 -2457.320120 0.0959 MDMin: 170 12:09:49 -2457.320122 0.1440 MDMin: 171 12:09:49 -2457.320124 0.2905 MDMin: 172 12:09:50 -2457.320125 0.5351 MDMin: 173 12:09:50 -2457.320126 0.5029 MDMin: 174 12:09:50 -2457.320127 0.3796 MDMin: 175 12:09:51 -2457.320128 0.3910 MDMin: 176 12:09:51 -2457.320129 0.4844 MDMin: 177 12:09:51 -2457.320129 0.2984 MDMin: 178 12:09:51 -2457.320130 0.2106 MDMin: 179 12:09:52 -2457.320131 0.2221 MDMin: 180 12:09:52 -2457.320132 0.3873 MDMin: 181 12:09:52 -2457.320133 0.3444 MDMin: 182 12:09:53 -2457.320134 0.2954 MDMin: 183 12:09:53 -2457.320135 0.5192 MDMin: 184 12:09:53 -2457.320136 0.9645 MDMin: 185 12:09:53 -2457.320137 0.9654 MDMin: 186 12:09:54 -2457.320138 0.1252 MDMin: 187 12:09:54 -2457.320138 0.1345 MDMin: 188 12:09:54 -2457.320140 0.2538 MDMin: 189 12:09:55 -2457.320141 0.4321 MDMin: 190 12:09:55 -2457.320142 0.5911 MDMin: 191 12:09:55 -2457.320142 0.4474 MDMin: 192 12:09:55 -2457.320142 0.2061 MDMin: 193 12:09:56 -2457.320143 0.1316 MDMin: 194 12:09:56 -2457.320144 0.1194 MDMin: 195 12:09:56 -2457.320144 0.5017 MDMin: 196 12:09:57 -2457.320144 0.0791 MDMin: 197 12:09:57 -2457.320144 0.2102 MDMin: 198 12:09:57 -2457.320144 0.0977 MDMin: 199 12:09:57 -2457.320143 0.0974 MDMin: 200 12:09:58 -2457.320143 0.1659 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2457.318668 Iterations: 18 Function evaluations: 36 Formation Energy: 0.8799674897268233 Migration Energy: 1.3513649800720486 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.3561734272780086, 0.8806315228156336] [5, 1.351032143062639, 0.8801660963729319] [6, 1.3513649800720486, 0.8799674897268233] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.3561734272780086, 1.351032143062639] Fitting Results: (array([1.34563801, 0.67426678]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.351032143062639, 1.3513649800720486] Fitting Results: (array([ 1.35182217, -0.09875384]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.3561734272780086, 1.351032143062639, 1.3513649800720486] Fitting Results: (array([1.34835787, 0.47768923]), array([2.07278517e-06]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.8806315228156336, 0.8801660963729319] Fitting Results: (array([0.87967778, 0.06103953]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8801660963729319, 0.8799674897268233] Fitting Results: (array([0.87969468, 0.05892725]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8806315228156336, 0.8801660963729319, 0.8799674897268233] Fitting Results: (array([0.87968521, 0.06050238]), array([1.54766839e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.3518221737662923, 0.0034643010933925744] Vacancy Formation Energy: [0.879694678399751, 9.466238484745482e-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" 1.3518221737662923 "source-unit" "eV" "source-std-uncert-value" 0.0034643010933925744 } "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" [ "fcc" ] } "host-a" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999998211861 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } } { "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" 0.879694678399751 "source-unit" "eV" "source-std-uncert-value" 9.466238484745482e-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" [ "fcc" ] } "host-a" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999998211861 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.40000000000084 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999998211861 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999998211861 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ag" ] } } ]