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 EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mo__MO_230319944007_000 bcc [3.150138273835182] 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 16:50:03 -1690.538687 1.3128 MDMin: 1 16:50:04 -1690.787226 0.9757 MDMin: 2 16:50:04 -1691.116837 0.4542 MDMin: 3 16:50:05 -1691.166540 0.2254 MDMin: 4 16:50:05 -1691.177634 0.1275 MDMin: 5 16:50:06 -1691.183513 0.0980 MDMin: 6 16:50:07 -1691.185376 0.0648 MDMin: 7 16:50:07 -1691.187103 0.0657 MDMin: 8 16:50:07 -1691.188099 0.0430 MDMin: 9 16:50:08 -1691.188851 0.0505 MDMin: 10 16:50:08 -1691.189373 0.0537 MDMin: 11 16:50:09 -1691.189648 0.0336 MDMin: 12 16:50:10 -1691.189887 0.0336 MDMin: 13 16:50:10 -1691.190107 0.0291 MDMin: 14 16:50:11 -1691.190265 0.0283 MDMin: 15 16:50:12 -1691.190375 0.0246 MDMin: 16 16:50:14 -1691.190480 0.0205 MDMin: 17 16:50:15 -1691.190574 0.0222 MDMin: 18 16:50:16 -1691.190644 0.0182 MDMin: 19 16:50:17 -1691.190699 0.0163 MDMin: 20 16:50:18 -1691.190754 0.0167 MDMin: 21 16:50:19 -1691.190805 0.0172 MDMin: 22 16:50:21 -1691.190843 0.0176 MDMin: 23 16:50:22 -1691.190874 0.0181 MDMin: 24 16:50:23 -1691.190904 0.0196 MDMin: 25 16:50:23 -1691.190930 0.0227 MDMin: 26 16:50:25 -1691.190949 0.0260 MDMin: 27 16:50:26 -1691.190964 0.0295 MDMin: 28 16:50:27 -1691.190978 0.0343 MDMin: 29 16:50:28 -1691.190991 0.0404 MDMin: 30 16:50:29 -1691.191002 0.0471 MDMin: 31 16:50:29 -1691.191010 0.0546 MDMin: 32 16:50:30 -1691.191018 0.0643 MDMin: 33 16:50:31 -1691.191025 0.0766 MDMin: 34 16:50:32 -1691.191030 0.0900 MDMin: 35 16:50:33 -1691.191034 0.1044 MDMin: 36 16:50:34 -1691.191038 0.1214 MDMin: 37 16:50:35 -1691.191041 0.1412 MDMin: 38 16:50:35 -1691.191043 0.1615 MDMin: 39 16:50:37 -1691.191045 0.1807 MDMin: 40 16:50:38 -1691.191046 0.1992 MDMin: 41 16:50:39 -1691.191047 0.2161 MDMin: 42 16:50:39 -1691.191048 0.2287 MDMin: 43 16:50:41 -1691.191048 0.2356 MDMin: 44 16:50:42 -1691.191048 0.2371 MDMin: 45 16:50:43 -1691.191048 0.2329 MDMin: 46 16:50:44 -1691.191047 0.2235 MDMin: 47 16:50:44 -1691.191047 0.2109 MDMin: 48 16:50:45 -1691.191039 0.1321 MDMin: 49 16:50:46 -1691.191011 0.1306 MDMin: 50 16:50:47 -1691.190952 0.1252 MDMin: 51 16:50:47 -1691.190879 0.1152 MDMin: 52 16:50:49 -1691.190848 0.1097 MDMin: 53 16:50:49 -1691.190833 0.1069 MDMin: 54 16:50:50 -1691.190789 0.0964 MDMin: 55 16:50:51 -1691.190734 0.0794 MDMin: 56 16:50:52 -1691.190704 0.0690 MDMin: 57 16:50:53 -1691.190694 0.0730 MDMin: 58 16:50:54 -1691.190672 0.0890 MDMin: 59 16:50:55 -1691.190647 0.1181 MDMin: 60 16:50:56 -1691.190631 0.1566 MDMin: 61 16:50:57 -1691.190628 0.1778 MDMin: 62 16:50:58 -1691.190628 0.1874 MDMin: 63 16:50:59 -1691.190630 0.2121 MDMin: 64 16:50:59 -1691.190641 0.2423 MDMin: 65 16:51:00 -1691.190671 0.2502 MDMin: 66 16:51:01 -1691.190712 0.2174 MDMin: 67 16:51:02 -1691.190722 0.2081 MDMin: 68 16:51:03 -1691.190737 0.1929 MDMin: 69 16:51:04 -1691.190771 0.1606 MDMin: 70 16:51:05 -1691.190816 0.1233 MDMin: 71 16:51:06 -1691.190834 0.1121 MDMin: 72 16:51:08 -1691.190845 0.1057 MDMin: 73 16:51:10 -1691.190881 0.0869 MDMin: 74 16:51:11 -1691.190944 0.0608 MDMin: 75 16:51:12 -1691.190967 0.0824 MDMin: 76 16:51:13 -1691.190940 0.0873 MDMin: 77 16:51:14 -1691.190869 0.0994 MDMin: 78 16:51:16 -1691.190773 0.1160 MDMin: 79 16:51:16 -1691.190691 0.1233 MDMin: 80 16:51:17 -1691.190669 0.1222 MDMin: 81 16:51:18 -1691.190661 0.1209 MDMin: 82 16:51:18 -1691.190640 0.1133 MDMin: 83 16:51:19 -1691.190630 0.0985 MDMin: 84 16:51:20 -1691.190632 0.0906 MDMin: 85 16:51:20 -1691.190635 0.0867 MDMin: 86 16:51:20 -1691.190650 0.0743 MDMin: 87 16:51:20 -1691.190694 0.0557 MDMin: 88 16:51:21 -1691.190747 0.0439 MDMin: 89 16:51:22 -1691.190764 0.0411 MDMin: 90 16:51:23 -1691.190821 0.0338 MDMin: 91 16:51:25 -1691.190923 0.0293 MDMin: 92 16:51:26 -1691.191042 0.0319 MDMin: 93 16:51:27 -1691.191091 0.0331 MDMin: 94 16:51:28 -1691.191132 0.0342 MDMin: 95 16:51:29 -1691.191223 0.0366 MDMin: 96 16:51:29 -1691.191368 0.0407 MDMin: 97 16:51:30 -1691.191516 0.0458 MDMin: 98 16:51:32 -1691.191584 0.0485 MDMin: 99 16:51:34 -1691.191639 0.0510 MDMin: 100 16:51:36 -1691.191749 0.0564 MDMin: 101 16:51:37 -1691.191906 0.0654 MDMin: 102 16:51:38 -1691.192039 0.0750 MDMin: 103 16:51:39 -1691.192104 0.0807 MDMin: 104 16:51:40 -1691.192184 0.0884 MDMin: 105 16:51:41 -1691.192308 0.1019 MDMin: 106 16:51:42 -1691.192440 0.1193 MDMin: 107 16:51:43 -1691.192529 0.1333 MDMin: 108 16:51:44 -1691.192601 0.1461 MDMin: 109 16:51:44 -1691.192706 0.1662 MDMin: 110 16:51:45 -1691.192832 0.1929 MDMin: 111 16:51:47 -1691.192934 0.2160 MDMin: 112 16:51:48 -1691.193009 0.2333 MDMin: 113 16:51:49 -1691.193101 0.2531 MDMin: 114 16:51:50 -1691.193217 0.2733 MDMin: 115 16:51:52 -1691.193319 0.2848 MDMin: 116 16:51:53 -1691.193396 0.2880 MDMin: 117 16:51:53 -1691.193482 0.2854 MDMin: 118 16:51:54 -1691.193589 0.2733 MDMin: 119 16:51:54 -1691.193688 0.2550 MDMin: 120 16:51:55 -1691.193761 0.2384 MDMin: 121 16:51:56 -1691.193843 0.2180 MDMin: 122 16:51:57 -1691.193947 0.1909 MDMin: 123 16:51:58 -1691.194041 0.1670 MDMin: 124 16:51:59 -1691.194109 0.1510 MDMin: 125 16:52:00 -1691.194190 0.1331 MDMin: 126 16:52:01 -1691.194292 0.1123 MDMin: 127 16:52:03 -1691.194380 0.0969 MDMin: 128 16:52:04 -1691.194441 0.0874 MDMin: 129 16:52:05 -1691.194523 0.0760 MDMin: 130 16:52:06 -1691.194627 0.0631 MDMin: 131 16:52:07 -1691.194706 0.0550 MDMin: 132 16:52:08 -1691.194758 0.0503 MDMin: 133 16:52:09 -1691.194844 0.0431 MDMin: 134 16:52:10 -1691.194958 0.0350 MDMin: 135 16:52:11 -1691.195029 0.0310 MDMin: 136 16:52:12 -1691.195069 0.0294 MDMin: 137 16:52:13 -1691.195164 0.0294 MDMin: 138 16:52:14 -1691.195318 0.0293 MDMin: 139 16:52:15 -1691.195434 0.0317 MDMin: 140 16:52:16 -1691.195463 0.0290 MDMin: 141 16:52:17 -1691.195575 0.0288 MDMin: 142 16:52:19 -1691.195665 0.0285 MDMin: 143 16:52:19 -1691.195698 0.0284 MDMin: 144 16:52:19 -1691.195778 0.0282 MDMin: 145 16:52:20 -1691.195909 0.0277 MDMin: 146 16:52:22 -1691.196038 0.0273 MDMin: 147 16:52:22 -1691.196072 0.0271 MDMin: 148 16:52:23 -1691.196112 0.0270 MDMin: 149 16:52:25 -1691.196195 0.0267 MDMin: 150 16:52:26 -1691.196305 0.0262 MDMin: 151 16:52:27 -1691.196365 0.0260 MDMin: 152 16:52:28 -1691.196388 0.0259 MDMin: 153 16:52:29 -1691.196461 0.0256 MDMin: 154 16:52:30 -1691.196568 0.0251 MDMin: 155 16:52:31 -1691.196646 0.0248 MDMin: 156 16:52:32 -1691.196670 0.0247 MDMin: 157 16:52:33 -1691.196727 0.0244 MDMin: 158 16:52:34 -1691.196818 0.0240 MDMin: 159 16:52:35 -1691.196918 0.0236 MDMin: 160 16:52:36 -1691.196953 0.0234 MDMin: 161 16:52:38 -1691.196970 0.0233 MDMin: 162 16:52:38 -1691.197026 0.0231 MDMin: 163 16:52:40 -1691.197106 0.0227 MDMin: 164 16:52:41 -1691.197163 0.0224 MDMin: 165 16:52:41 -1691.197182 0.0223 MDMin: 166 16:52:42 -1691.197226 0.0221 MDMin: 167 16:52:42 -1691.197296 0.0217 MDMin: 168 16:52:44 -1691.197364 0.0214 MDMin: 169 16:52:45 -1691.197387 0.0213 MDMin: 170 16:52:47 -1691.197403 0.0212 MDMin: 171 16:52:49 -1691.197445 0.0209 MDMin: 172 16:52:50 -1691.197513 0.0206 MDMin: 173 16:52:52 -1691.197598 0.0201 MDMin: 174 16:52:54 -1691.197644 0.0198 MDMin: 175 16:52:55 -1691.197655 0.0198 MDMin: 176 16:52:57 -1691.197698 0.0195 MDMin: 177 16:52:58 -1691.197732 0.0193 MDMin: 178 16:53:00 -1691.197746 0.0192 MDMin: 179 16:53:02 -1691.197769 0.0191 MDMin: 180 16:53:02 -1691.197804 0.0188 MDMin: 181 16:53:03 -1691.197834 0.0186 MDMin: 182 16:53:04 -1691.197847 0.0185 MDMin: 183 16:53:05 -1691.197865 0.0184 MDMin: 184 16:53:06 -1691.197893 0.0182 MDMin: 185 16:53:07 -1691.197919 0.0180 MDMin: 186 16:53:09 -1691.197933 0.0179 MDMin: 187 16:53:11 -1691.197947 0.0178 MDMin: 188 16:53:12 -1691.197668 0.0496 MDMin: 189 16:53:14 -1691.197430 0.0389 MDMin: 190 16:53:15 -1691.196996 0.0369 MDMin: 191 16:53:15 -1691.196567 0.0364 MDMin: 192 16:53:15 -1691.196419 0.0361 MDMin: 193 16:53:16 -1691.196278 0.0359 MDMin: 194 16:53:17 -1691.195986 0.0354 MDMin: 195 16:53:19 -1691.195598 0.0346 MDMin: 196 16:53:20 -1691.195358 0.0342 MDMin: 197 16:53:21 -1691.195262 0.0340 MDMin: 198 16:53:22 -1691.195048 0.0335 MDMin: 199 16:53:24 -1691.194729 0.0328 MDMin: 200 16:53:25 -1691.194443 0.0321 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.300985 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9534743929250453 Migration Energy: 1.4364040066948291 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:53:30 -2929.963342 1.3121 MDMin: 1 16:53:32 -2930.211745 0.9755 MDMin: 2 16:53:33 -2930.540584 0.4538 MDMin: 3 16:53:34 -2930.591904 0.2241 MDMin: 4 16:53:34 -2930.602457 0.1272 MDMin: 5 16:53:35 -2930.608352 0.0963 MDMin: 6 16:53:37 -2930.610054 0.0639 MDMin: 7 16:53:38 -2930.611706 0.0647 MDMin: 8 16:53:39 -2930.612648 0.0430 MDMin: 9 16:53:40 -2930.613365 0.0491 MDMin: 10 16:53:42 -2930.613880 0.0486 MDMin: 11 16:53:42 -2930.614175 0.0336 MDMin: 12 16:53:44 -2930.614424 0.0325 MDMin: 13 16:53:45 -2930.614660 0.0273 MDMin: 14 16:53:46 -2930.614844 0.0277 MDMin: 15 16:53:48 -2930.614978 0.0253 MDMin: 16 16:53:49 -2930.615099 0.0206 MDMin: 17 16:53:50 -2930.615211 0.0231 MDMin: 18 16:53:51 -2930.615304 0.0201 MDMin: 19 16:53:52 -2930.615380 0.0173 MDMin: 20 16:53:55 -2930.615451 0.0176 MDMin: 21 16:53:56 -2930.615518 0.0158 MDMin: 22 16:53:59 -2930.615575 0.0157 MDMin: 23 16:54:00 -2930.615622 0.0161 MDMin: 24 16:54:01 -2930.615668 0.0168 MDMin: 25 16:54:02 -2930.615709 0.0194 MDMin: 26 16:54:03 -2930.615743 0.0224 MDMin: 27 16:54:04 -2930.615771 0.0258 MDMin: 28 16:54:05 -2930.615797 0.0300 MDMin: 29 16:54:07 -2930.615821 0.0353 MDMin: 30 16:54:08 -2930.615842 0.0415 MDMin: 31 16:54:09 -2930.615860 0.0486 MDMin: 32 16:54:10 -2930.615877 0.0575 MDMin: 33 16:54:11 -2930.615892 0.0685 MDMin: 34 16:54:13 -2930.615906 0.0812 MDMin: 35 16:54:15 -2930.615918 0.0954 MDMin: 36 16:54:17 -2930.615929 0.1119 MDMin: 37 16:54:18 -2930.615939 0.1309 MDMin: 38 16:54:19 -2930.615947 0.1513 MDMin: 39 16:54:21 -2930.615954 0.1717 MDMin: 40 16:54:21 -2930.615961 0.1919 MDMin: 41 16:54:23 -2930.615966 0.2109 MDMin: 42 16:54:25 -2930.615971 0.2264 MDMin: 43 16:54:25 -2930.615975 0.2368 MDMin: 44 16:54:27 -2930.615979 0.2417 MDMin: 45 16:54:29 -2930.615982 0.2407 MDMin: 46 16:54:30 -2930.615985 0.2341 MDMin: 47 16:54:31 -2930.615987 0.2232 MDMin: 48 16:54:32 -2930.615988 0.2090 MDMin: 49 16:54:33 -2930.615990 0.1923 MDMin: 50 16:54:35 -2930.615991 0.1748 MDMin: 51 16:54:36 -2930.615992 0.1579 MDMin: 52 16:54:37 -2930.615993 0.1413 MDMin: 53 16:54:38 -2930.615986 0.1308 MDMin: 54 16:54:40 -2930.615947 0.1294 MDMin: 55 16:54:42 -2930.615880 0.1250 MDMin: 56 16:54:43 -2930.615816 0.1187 MDMin: 57 16:54:44 -2930.615790 0.1151 MDMin: 58 16:54:47 -2930.615766 0.1111 MDMin: 59 16:54:48 -2930.615723 0.1017 MDMin: 60 16:54:49 -2930.615680 0.0884 MDMin: 61 16:54:49 -2930.615662 0.0816 MDMin: 62 16:54:50 -2930.615652 0.0778 MDMin: 63 16:54:51 -2930.615634 0.0683 MDMin: 64 16:54:52 -2930.615620 0.0911 MDMin: 65 16:54:54 -2930.615619 0.1182 MDMin: 66 16:54:56 -2930.615623 0.1309 MDMin: 67 16:54:58 -2930.615627 0.1412 MDMin: 68 16:54:59 -2930.615639 0.1658 MDMin: 69 16:55:00 -2930.615669 0.2026 MDMin: 70 16:55:01 -2930.615702 0.2311 MDMin: 71 16:55:02 -2930.615718 0.2404 MDMin: 72 16:55:03 -2930.615735 0.2474 MDMin: 73 16:55:05 -2930.615771 0.2543 MDMin: 74 16:55:05 -2930.615826 0.2471 MDMin: 75 16:55:07 -2930.615860 0.2358 MDMin: 76 16:55:09 -2930.615876 0.2291 MDMin: 77 16:55:10 -2930.615928 0.2042 MDMin: 78 16:55:11 -2930.616024 0.1535 MDMin: 79 16:55:12 -2930.616070 0.1391 MDMin: 80 16:55:13 -2930.616047 0.1388 MDMin: 81 16:55:14 -2930.615971 0.1316 MDMin: 82 16:55:14 -2930.615885 0.1177 MDMin: 83 16:55:15 -2930.615853 0.1105 MDMin: 84 16:55:16 -2930.615835 0.1064 MDMin: 85 16:55:17 -2930.615783 0.0920 MDMin: 86 16:55:18 -2930.615714 0.0682 MDMin: 87 16:55:20 -2930.615673 0.0528 MDMin: 88 16:55:22 -2930.615664 0.0497 MDMin: 89 16:55:23 -2930.615643 0.0398 MDMin: 90 16:55:25 -2930.615631 0.0277 MDMin: 91 16:55:27 -2930.615635 0.0225 MDMin: 92 16:55:27 -2930.615638 0.0228 MDMin: 93 16:55:29 -2930.615654 0.0236 MDMin: 94 16:55:30 -2930.615694 0.0248 MDMin: 95 16:55:32 -2930.615736 0.0259 MDMin: 96 16:55:34 -2930.615754 0.0264 MDMin: 97 16:55:36 -2930.615789 0.0273 MDMin: 98 16:55:37 -2930.615853 0.0289 MDMin: 99 16:55:37 -2930.615918 0.0306 MDMin: 100 16:55:38 -2930.615950 0.0316 MDMin: 101 16:55:39 -2930.615983 0.0326 MDMin: 102 16:55:40 -2930.616048 0.0346 MDMin: 103 16:55:41 -2930.616130 0.0375 MDMin: 104 16:55:42 -2930.616185 0.0398 MDMin: 105 16:55:43 -2930.616221 0.0414 MDMin: 106 16:55:44 -2930.616286 0.0444 MDMin: 107 16:55:45 -2930.616378 0.0494 MDMin: 108 16:55:47 -2930.616451 0.0540 MDMin: 109 16:55:48 -2930.616495 0.0572 MDMin: 110 16:55:49 -2930.616555 0.0619 MDMin: 111 16:55:51 -2930.616642 0.0697 MDMin: 112 16:55:52 -2930.616722 0.0782 MDMin: 113 16:55:52 -2930.616776 0.0849 MDMin: 114 16:55:53 -2930.616833 0.0928 MDMin: 115 16:55:54 -2930.616913 0.1052 MDMin: 116 16:55:56 -2930.616997 0.1203 MDMin: 117 16:55:56 -2930.617060 0.1335 MDMin: 118 16:55:58 -2930.617117 0.1467 MDMin: 119 16:55:59 -2930.617191 0.1653 MDMin: 120 16:56:00 -2930.617274 0.1879 MDMin: 121 16:56:02 -2930.617343 0.2077 MDMin: 122 16:56:03 -2930.617401 0.2247 MDMin: 123 16:56:05 -2930.617471 0.2438 MDMin: 124 16:56:06 -2930.617550 0.2625 MDMin: 125 16:56:08 -2930.617620 0.2744 MDMin: 126 16:56:09 -2930.617678 0.2800 MDMin: 127 16:56:10 -2930.617745 0.2808 MDMin: 128 16:56:11 -2930.617820 0.2741 MDMin: 129 16:56:13 -2930.617888 0.2621 MDMin: 130 16:56:15 -2930.617945 0.2486 MDMin: 131 16:56:16 -2930.618009 0.2304 MDMin: 132 16:56:17 -2930.618083 0.2071 MDMin: 133 16:56:18 -2930.618147 0.1865 MDMin: 134 16:56:19 -2930.618201 0.1700 MDMin: 135 16:56:19 -2930.618264 0.1510 MDMin: 136 16:56:20 -2930.618338 0.1305 MDMin: 137 16:56:21 -2930.618398 0.1155 MDMin: 138 16:56:22 -2930.618448 0.1044 MDMin: 139 16:56:23 -2930.618512 0.0911 MDMin: 140 16:56:24 -2930.618586 0.0777 MDMin: 141 16:56:25 -2930.618642 0.0690 MDMin: 142 16:56:26 -2930.618687 0.0626 MDMin: 143 16:56:27 -2930.618753 0.0542 MDMin: 144 16:56:28 -2930.618829 0.0458 MDMin: 145 16:56:29 -2930.618879 0.0412 MDMin: 146 16:56:31 -2930.618920 0.0378 MDMin: 147 16:56:32 -2930.618989 0.0325 MDMin: 148 16:56:34 -2930.619072 0.0298 MDMin: 149 16:56:35 -2930.619118 0.0298 MDMin: 150 16:56:38 -2930.619151 0.0297 MDMin: 151 16:56:40 -2930.619223 0.0296 MDMin: 152 16:56:41 -2930.619328 0.0293 MDMin: 153 16:56:44 -2930.619384 0.0291 MDMin: 154 16:56:44 -2930.619407 0.0290 MDMin: 155 16:56:45 -2930.619485 0.0287 MDMin: 156 16:56:46 -2930.619596 0.0283 MDMin: 157 16:56:46 -2930.619653 0.0280 MDMin: 158 16:56:46 -2930.619674 0.0279 MDMin: 159 16:56:48 -2930.619749 0.0276 MDMin: 160 16:56:49 -2930.619849 0.0271 MDMin: 161 16:56:50 -2930.619895 0.0269 MDMin: 162 16:56:52 -2930.619915 0.0268 MDMin: 163 16:56:52 -2930.619982 0.0264 MDMin: 164 16:56:53 -2930.620078 0.0260 MDMin: 165 16:56:54 -2930.620134 0.0257 MDMin: 166 16:56:55 -2930.620153 0.0256 MDMin: 167 16:56:56 -2930.620216 0.0253 MDMin: 168 16:56:57 -2930.620304 0.0248 MDMin: 169 16:56:58 -2930.620354 0.0246 MDMin: 170 16:57:00 -2930.620372 0.0245 MDMin: 171 16:57:02 -2930.620429 0.0242 MDMin: 172 16:57:03 -2930.620513 0.0237 MDMin: 173 16:57:05 -2930.620585 0.0233 MDMin: 174 16:57:06 -2930.620606 0.0232 MDMin: 175 16:57:08 -2930.620630 0.0231 MDMin: 176 16:57:10 -2930.620680 0.0228 MDMin: 177 16:57:11 -2930.620745 0.0225 MDMin: 178 16:57:13 -2930.620781 0.0223 MDMin: 179 16:57:15 -2930.620796 0.0222 MDMin: 180 16:57:15 -2930.620840 0.0219 MDMin: 181 16:57:16 -2930.620909 0.0215 MDMin: 182 16:57:17 -2930.621002 0.0210 MDMin: 183 16:57:19 -2930.621101 0.0204 MDMin: 184 16:57:20 -2930.621125 0.0203 MDMin: 185 16:57:21 -2930.621136 0.0202 MDMin: 186 16:57:22 -2930.621173 0.0200 MDMin: 187 16:57:23 -2930.621224 0.0197 MDMin: 188 16:57:24 -2930.621254 0.0195 MDMin: 189 16:57:26 -2930.621264 0.0194 MDMin: 190 16:57:27 -2930.621295 0.0192 MDMin: 191 16:57:29 -2930.621343 0.0189 MDMin: 192 16:57:30 -2930.621402 0.0185 MDMin: 193 16:57:30 -2930.621425 0.0183 MDMin: 194 16:57:31 -2930.621433 0.0183 MDMin: 195 16:57:32 -2930.621460 0.0181 MDMin: 196 16:57:33 -2930.621494 0.0178 MDMin: 197 16:57:34 -2930.621512 0.0177 MDMin: 198 16:57:34 -2930.621520 0.0176 MDMin: 199 16:57:35 -2930.621541 0.0175 MDMin: 200 16:57:36 -2930.621571 0.0172 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.726283 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9523805722910765 Migration Energy: 1.4328312667530554 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:57:38 -4659.705093 1.3122 MDMin: 1 16:57:39 -4659.953505 0.9756 MDMin: 2 16:57:40 -4660.282209 0.4546 MDMin: 3 16:57:41 -4660.333863 0.2241 MDMin: 4 16:57:43 -4660.344411 0.1272 MDMin: 5 16:57:44 -4660.350226 0.0963 MDMin: 6 16:57:45 -4660.351938 0.0639 MDMin: 7 16:57:46 -4660.353544 0.0647 MDMin: 8 16:57:48 -4660.354435 0.0410 MDMin: 9 16:57:50 -4660.355126 0.0476 MDMin: 10 16:57:50 -4660.355626 0.0484 MDMin: 11 16:57:51 -4660.355897 0.0317 MDMin: 12 16:57:52 -4660.356130 0.0307 MDMin: 13 16:57:54 -4660.356361 0.0266 MDMin: 14 16:57:55 -4660.356540 0.0273 MDMin: 15 16:57:55 -4660.356667 0.0239 MDMin: 16 16:57:57 -4660.356785 0.0193 MDMin: 17 16:57:58 -4660.356902 0.0228 MDMin: 18 16:57:58 -4660.356999 0.0211 MDMin: 19 16:57:59 -4660.357076 0.0169 MDMin: 20 16:57:59 -4660.357150 0.0168 MDMin: 21 16:58:01 -4660.357223 0.0151 MDMin: 22 16:58:01 -4660.357284 0.0144 MDMin: 23 16:58:03 -4660.357335 0.0145 MDMin: 24 16:58:04 -4660.357385 0.0158 MDMin: 25 16:58:06 -4660.357435 0.0174 MDMin: 26 16:58:06 -4660.357477 0.0192 MDMin: 27 16:58:07 -4660.357511 0.0212 MDMin: 28 16:58:09 -4660.357545 0.0237 MDMin: 29 16:58:10 -4660.357578 0.0269 MDMin: 30 16:58:11 -4660.357606 0.0304 MDMin: 31 16:58:13 -4660.357629 0.0343 MDMin: 32 16:58:15 -4660.357652 0.0391 MDMin: 33 16:58:16 -4660.357674 0.0452 MDMin: 34 16:58:17 -4660.357693 0.0521 MDMin: 35 16:58:18 -4660.357710 0.0596 MDMin: 36 16:58:19 -4660.357726 0.0687 MDMin: 37 16:58:20 -4660.357742 0.0799 MDMin: 38 16:58:21 -4660.357755 0.0924 MDMin: 39 16:58:22 -4660.357767 0.1055 MDMin: 40 16:58:24 -4660.357779 0.1203 MDMin: 41 16:58:25 -4660.357790 0.1370 MDMin: 42 16:58:26 -4660.357799 0.1541 MDMin: 43 16:58:27 -4660.357808 0.1700 MDMin: 44 16:58:28 -4660.357815 0.1850 MDMin: 45 16:58:30 -4660.357823 0.1985 MDMin: 46 16:58:31 -4660.357829 0.2085 MDMin: 47 16:58:33 -4660.357835 0.2140 MDMin: 48 16:58:35 -4660.357840 0.2154 MDMin: 49 16:58:37 -4660.357845 0.2122 MDMin: 50 16:58:39 -4660.357849 0.2049 MDMin: 51 16:58:39 -4660.357853 0.1949 MDMin: 52 16:58:41 -4660.357856 0.1827 MDMin: 53 16:58:43 -4660.357859 0.1683 MDMin: 54 16:58:45 -4660.357862 0.1535 MDMin: 55 16:58:47 -4660.357864 0.1396 MDMin: 56 16:58:49 -4660.357866 0.1259 MDMin: 57 16:58:50 -4660.357829 0.1274 MDMin: 58 16:58:52 -4660.357785 0.1269 MDMin: 59 16:58:53 -4660.357713 0.1244 MDMin: 60 16:58:55 -4660.357651 0.1200 MDMin: 61 16:58:56 -4660.357625 0.1171 MDMin: 62 16:58:58 -4660.357598 0.1130 MDMin: 63 16:58:59 -4660.357558 0.1040 MDMin: 64 16:59:00 -4660.357526 0.0930 MDMin: 65 16:59:01 -4660.357513 0.0873 MDMin: 66 16:59:02 -4660.357505 0.0822 MDMin: 67 16:59:04 -4660.357495 0.0728 MDMin: 68 16:59:05 -4660.357492 0.0909 MDMin: 69 16:59:06 -4660.357496 0.1065 MDMin: 70 16:59:09 -4660.357501 0.1171 MDMin: 71 16:59:11 -4660.357512 0.1362 MDMin: 72 16:59:14 -4660.357536 0.1649 MDMin: 73 16:59:16 -4660.357560 0.1897 MDMin: 74 16:59:18 -4660.357577 0.2043 MDMin: 75 16:59:19 -4660.357600 0.2212 MDMin: 76 16:59:20 -4660.357637 0.2415 MDMin: 77 16:59:21 -4660.357675 0.2539 MDMin: 78 16:59:22 -4660.357702 0.2572 MDMin: 79 16:59:23 -4660.357731 0.2564 MDMin: 80 16:59:24 -4660.357776 0.2476 MDMin: 81 16:59:26 -4660.357826 0.2306 MDMin: 82 16:59:27 -4660.357858 0.2174 MDMin: 83 16:59:28 -4660.357891 0.2025 MDMin: 84 16:59:30 -4660.357946 0.1770 MDMin: 85 16:59:30 -4660.357966 0.1270 MDMin: 86 16:59:31 -4660.357946 0.1265 MDMin: 87 16:59:33 -4660.357884 0.1206 MDMin: 88 16:59:34 -4660.357794 0.1049 MDMin: 89 16:59:35 -4660.357740 0.0927 MDMin: 90 16:59:37 -4660.357723 0.0890 MDMin: 91 16:59:39 -4660.357669 0.0742 MDMin: 92 16:59:40 -4660.357618 0.0589 MDMin: 93 16:59:42 -4660.357601 0.0540 MDMin: 94 16:59:43 -4660.357588 0.0501 MDMin: 95 16:59:45 -4660.357562 0.0413 MDMin: 96 16:59:46 -4660.357536 0.0298 MDMin: 97 16:59:47 -4660.357528 0.0237 MDMin: 98 16:59:48 -4660.357527 0.0222 MDMin: 99 16:59:50 -4660.357530 0.0224 MDMin: 100 16:59:52 -4660.357550 0.0236 MDMin: 101 16:59:54 -4660.357601 0.0253 MDMin: 102 16:59:56 -4660.357634 0.0263 MDMin: 103 16:59:58 -4660.357646 0.0266 MDMin: 104 17:00:00 -4660.357691 0.0280 MDMin: 105 17:00:02 -4660.357751 0.0299 MDMin: 106 17:00:04 -4660.357786 0.0311 MDMin: 107 17:00:05 -4660.357808 0.0319 MDMin: 108 17:00:07 -4660.357858 0.0338 MDMin: 109 17:00:09 -4660.357939 0.0373 MDMin: 110 17:00:10 -4660.358015 0.0411 MDMin: 111 17:00:11 -4660.358049 0.0430 MDMin: 112 17:00:12 -4660.358082 0.0451 MDMin: 113 17:00:13 -4660.358146 0.0496 MDMin: 114 17:00:14 -4660.358232 0.0565 MDMin: 115 17:00:15 -4660.358292 0.0624 MDMin: 116 17:00:16 -4660.358326 0.0662 MDMin: 117 17:00:17 -4660.358383 0.0731 MDMin: 118 17:00:18 -4660.358464 0.0847 MDMin: 119 17:00:19 -4660.358535 0.0970 MDMin: 120 17:00:20 -4660.358577 0.1056 MDMin: 121 17:00:21 -4660.358625 0.1164 MDMin: 122 17:00:22 -4660.358696 0.1341 MDMin: 123 17:00:23 -4660.358769 0.1553 MDMin: 124 17:00:24 -4660.358821 0.1724 MDMin: 125 17:00:25 -4660.358867 0.1886 MDMin: 126 17:00:26 -4660.358930 0.2112 MDMin: 127 17:00:27 -4660.359002 0.2367 MDMin: 128 17:00:28 -4660.359059 0.2553 MDMin: 129 17:00:29 -4660.359106 0.2680 MDMin: 130 17:00:30 -4660.359164 0.2791 MDMin: 131 17:00:31 -4660.359232 0.2839 MDMin: 132 17:00:32 -4660.359290 0.2802 MDMin: 133 17:00:33 -4660.359335 0.2726 MDMin: 134 17:00:35 -4660.359391 0.2582 MDMin: 135 17:00:35 -4660.359457 0.2354 MDMin: 136 17:00:36 -4660.359513 0.2142 MDMin: 137 17:00:37 -4660.359556 0.1975 MDMin: 138 17:00:39 -4660.359611 0.1757 MDMin: 139 17:00:40 -4660.359678 0.1505 MDMin: 140 17:00:41 -4660.359731 0.1329 MDMin: 141 17:00:42 -4660.359770 0.1208 MDMin: 142 17:00:43 -4660.359827 0.1045 MDMin: 143 17:00:43 -4660.359897 0.0869 MDMin: 144 17:00:44 -4660.359946 0.0768 MDMin: 145 17:00:45 -4660.359980 0.0703 MDMin: 146 17:00:47 -4660.360041 0.0599 MDMin: 147 17:00:48 -4660.360120 0.0483 MDMin: 148 17:00:49 -4660.360166 0.0430 MDMin: 149 17:00:52 -4660.360193 0.0401 MDMin: 150 17:00:53 -4660.360259 0.0337 MDMin: 151 17:00:55 -4660.360368 0.0303 MDMin: 152 17:00:56 -4660.360458 0.0300 MDMin: 153 17:00:57 -4660.360479 0.0300 MDMin: 154 17:00:58 -4660.360556 0.0297 MDMin: 155 17:00:59 -4660.360653 0.0292 MDMin: 156 17:01:01 -4660.360691 0.0290 MDMin: 157 17:01:02 -4660.360710 0.0289 MDMin: 158 17:01:04 -4660.360773 0.0286 MDMin: 159 17:01:05 -4660.360866 0.0280 MDMin: 160 17:01:06 -4660.360923 0.0277 MDMin: 161 17:01:07 -4660.360941 0.0276 MDMin: 162 17:01:09 -4660.361005 0.0272 MDMin: 163 17:01:10 -4660.361079 0.0268 MDMin: 164 17:01:12 -4660.361109 0.0266 MDMin: 165 17:01:13 -4660.361130 0.0265 MDMin: 166 17:01:14 -4660.361183 0.0261 MDMin: 167 17:01:16 -4660.361268 0.0256 MDMin: 168 17:01:18 -4660.361357 0.0251 MDMin: 169 17:01:19 -4660.361382 0.0249 MDMin: 170 17:01:21 -4660.361397 0.0248 MDMin: 171 17:01:22 -4660.361445 0.0245 MDMin: 172 17:01:22 -4660.361519 0.0241 MDMin: 173 17:01:23 -4660.361589 0.0236 MDMin: 174 17:01:24 -4660.361609 0.0235 MDMin: 175 17:01:26 -4660.361627 0.0234 MDMin: 176 17:01:27 -4660.361671 0.0231 MDMin: 177 17:01:28 -4660.361739 0.0227 MDMin: 178 17:01:30 -4660.361805 0.0223 MDMin: 179 17:01:31 -4660.361824 0.0221 MDMin: 180 17:01:31 -4660.361837 0.0221 MDMin: 181 17:01:33 -4660.361875 0.0218 MDMin: 182 17:01:35 -4660.361935 0.0214 MDMin: 183 17:01:38 -4660.362005 0.0210 MDMin: 184 17:01:40 -4660.362029 0.0208 MDMin: 185 17:01:40 -4660.362040 0.0207 MDMin: 186 17:01:41 -4660.362075 0.0205 MDMin: 187 17:01:42 -4660.362122 0.0202 MDMin: 188 17:01:43 -4660.362148 0.0200 MDMin: 189 17:01:43 -4660.362159 0.0199 MDMin: 190 17:01:44 -4660.362190 0.0197 MDMin: 191 17:01:44 -4660.362238 0.0193 MDMin: 192 17:01:44 -4660.362291 0.0189 MDMin: 193 17:01:45 -4660.362307 0.0188 MDMin: 194 17:01:46 -4660.362316 0.0188 MDMin: 195 17:01:47 -4660.362342 0.0186 MDMin: 196 17:01:48 -4660.362379 0.0183 MDMin: 197 17:01:48 -4660.362402 0.0181 MDMin: 198 17:01:50 -4660.362410 0.0180 MDMin: 199 17:01:51 -4660.362432 0.0178 MDMin: 200 17:01:52 -4660.362467 0.0175 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.468385 Iterations: 15 Function evaluations: 30 Formation Energy: 2.952111945697652 Migration Energy: 1.4318793208713032 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4364040066948291, 2.9534743929250453] [6, 1.4328312667530554, 2.9523805722910765] [7, 1.4318793208713032, 2.952111945697652] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4364040066948291, 1.4328312667530554] Fitting Results: (array([1.42792366, 1.06004372]), 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: [1.4328312667530554, 1.4318793208713032] Fitting Results: (array([1.43026026, 0.55533674]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4364040066948291, 1.4328312667530554, 1.4318793208713032] Fitting Results: (array([1.42897115, 0.91354546]), array([2.11765572e-07]), 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: [2.9534743929250453, 2.9523805722910765] Fitting Results: (array([2.95087807, 0.32454019]), 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: [2.9523805722910765, 2.952111945697652] Fitting Results: (array([2.95165507, 0.15670872]), 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: [2.9534743929250453, 2.9523805722910765, 2.952111945697652] Fitting Results: (array([2.9512264 , 0.27582476]), array([2.34165842e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.430260263308638, 0.0012891114057271835] Vacancy Formation Energy: [2.951655068971828, 0.00042867143592140167] 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" 1.430260263308638 "source-unit" "eV" "source-std-uncert-value" 0.0012891114057271835 } "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" 3.150138273835182 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138273835182 "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" 2.951655068971828 "source-unit" "eV" "source-std-uncert-value" 0.00042867143592140167 } "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" 3.150138273835182 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620006938700278 "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" 3.150138273835182 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138273835182 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138273835182 "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" ] } } ]