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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 bcc [3.158251941204071] 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 17:43:57 -1581.441075 3.1324 MDMin: 1 17:43:58 -1582.285939 0.9495 MDMin: 2 17:43:59 -1582.724648 0.4237 MDMin: 3 17:43:59 -1582.835837 0.2906 MDMin: 4 17:44:00 -1582.879850 0.3728 MDMin: 5 17:44:00 -1582.910476 0.3159 MDMin: 6 17:44:01 -1582.952691 0.1815 MDMin: 7 17:44:02 -1582.968432 0.1596 MDMin: 8 17:44:02 -1582.968225 0.2814 MDMin: 9 17:44:03 -1582.987325 0.1573 MDMin: 10 17:44:03 -1583.000777 0.1076 MDMin: 11 17:44:04 -1583.007135 0.0959 MDMin: 12 17:44:04 -1582.999378 0.1847 MDMin: 13 17:44:05 -1583.007767 0.1241 MDMin: 14 17:44:05 -1583.016331 0.0542 MDMin: 15 17:44:05 -1583.017494 0.0646 MDMin: 16 17:44:06 -1583.017636 0.1219 MDMin: 17 17:44:06 -1583.018539 0.1217 MDMin: 18 17:44:07 -1583.019440 0.0392 MDMin: 19 17:44:08 -1583.019733 0.0367 MDMin: 20 17:44:09 -1583.020023 0.0626 MDMin: 21 17:44:09 -1583.020194 0.0662 MDMin: 22 17:44:10 -1583.020292 0.0336 MDMin: 23 17:44:10 -1583.020396 0.0308 MDMin: 24 17:44:11 -1583.020531 0.0406 MDMin: 25 17:44:12 -1583.020596 0.0486 MDMin: 26 17:44:12 -1583.020631 0.0263 MDMin: 27 17:44:13 -1583.020663 0.0260 MDMin: 28 17:44:14 -1583.020717 0.0234 MDMin: 29 17:44:16 -1583.020758 0.0423 MDMin: 30 17:44:16 -1583.020781 0.0314 MDMin: 31 17:44:17 -1583.020796 0.0213 MDMin: 32 17:44:18 -1583.020815 0.0206 MDMin: 33 17:44:19 -1583.020837 0.0191 MDMin: 34 17:44:20 -1583.020851 0.0245 MDMin: 35 17:44:21 -1583.020861 0.0214 MDMin: 36 17:44:21 -1583.020869 0.0173 MDMin: 37 17:44:22 -1583.020880 0.0160 MDMin: 38 17:44:23 -1583.020892 0.0209 MDMin: 39 17:44:23 -1583.020899 0.0154 MDMin: 40 17:44:24 -1583.020904 0.0142 MDMin: 41 17:44:25 -1583.020909 0.0136 MDMin: 42 17:44:25 -1583.020919 0.0155 MDMin: 43 17:44:26 -1583.020923 0.0143 MDMin: 44 17:44:27 -1583.020927 0.0125 MDMin: 45 17:44:28 -1583.020930 0.0120 MDMin: 46 17:44:29 -1583.020937 0.0117 MDMin: 47 17:44:29 -1583.020942 0.0124 MDMin: 48 17:44:30 -1583.020944 0.0110 MDMin: 49 17:44:30 -1583.020947 0.0106 MDMin: 50 17:44:31 -1583.020951 0.0103 MDMin: 51 17:44:32 -1583.020957 0.0107 MDMin: 52 17:44:32 -1583.020959 0.0097 MDMin: 53 17:44:33 -1583.020961 0.0094 MDMin: 54 17:44:34 -1583.020964 0.0091 MDMin: 55 17:44:35 -1583.020970 0.0091 MDMin: 56 17:44:36 -1583.020972 0.0085 MDMin: 57 17:44:37 -1583.020974 0.0081 MDMin: 58 17:44:38 -1583.020976 0.0080 MDMin: 59 17:44:39 -1583.020980 0.0077 MDMin: 60 17:44:40 -1583.020984 0.0075 MDMin: 61 17:44:40 -1583.020986 0.0072 MDMin: 62 17:44:41 -1583.020987 0.0071 MDMin: 63 17:44:43 -1583.020991 0.0068 MDMin: 64 17:44:43 -1583.020994 0.0066 MDMin: 65 17:44:44 -1583.020997 0.0064 MDMin: 66 17:44:45 -1583.020998 0.0062 MDMin: 67 17:44:46 -1583.021001 0.0060 MDMin: 68 17:44:47 -1583.021005 0.0058 MDMin: 69 17:44:48 -1583.021008 0.0057 MDMin: 70 17:44:48 -1583.021009 0.0054 MDMin: 71 17:44:48 -1583.021012 0.0053 MDMin: 72 17:44:49 -1583.021015 0.0051 MDMin: 73 17:44:50 -1583.021018 0.0051 MDMin: 74 17:44:51 -1583.021019 0.0048 MDMin: 75 17:44:52 -1583.021021 0.0048 MDMin: 76 17:44:53 -1583.021024 0.0046 MDMin: 77 17:44:53 -1583.021027 0.0045 MDMin: 78 17:44:54 -1583.021029 0.0043 MDMin: 79 17:44:55 -1583.021030 0.0042 MDMin: 80 17:44:55 -1583.021033 0.0041 MDMin: 81 17:44:56 -1583.021036 0.0040 MDMin: 82 17:44:57 -1583.021038 0.0039 MDMin: 83 17:44:57 -1583.021039 0.0038 MDMin: 84 17:44:58 -1583.021041 0.0036 MDMin: 85 17:44:59 -1583.021046 0.0036 MDMin: 86 17:45:00 -1583.021048 0.0035 MDMin: 87 17:45:00 -1583.021049 0.0033 MDMin: 88 17:45:02 -1583.021051 0.0033 MDMin: 89 17:45:03 -1583.021055 0.0032 MDMin: 90 17:45:04 -1583.021058 0.0031 MDMin: 91 17:45:05 -1583.021059 0.0030 MDMin: 92 17:45:05 -1583.021061 0.0030 MDMin: 93 17:45:05 -1583.021064 0.0030 MDMin: 94 17:45:06 -1583.021066 0.0030 MDMin: 95 17:45:06 -1583.021067 0.0029 MDMin: 96 17:45:07 -1583.021069 0.0029 MDMin: 97 17:45:08 -1583.021072 0.0029 MDMin: 98 17:45:09 -1583.021074 0.0029 MDMin: 99 17:45:09 -1583.021076 0.0029 MDMin: 100 17:45:10 -1583.021077 0.0029 MDMin: 101 17:45:11 -1583.021079 0.0029 MDMin: 102 17:45:12 -1583.021082 0.0029 MDMin: 103 17:45:13 -1583.021083 0.0030 MDMin: 104 17:45:14 -1583.021085 0.0029 MDMin: 105 17:45:15 -1583.021087 0.0029 MDMin: 106 17:45:16 -1583.021089 0.0029 MDMin: 107 17:45:16 -1583.021091 0.0029 MDMin: 108 17:45:17 -1583.021093 0.0029 MDMin: 109 17:45:18 -1583.021094 0.0029 MDMin: 110 17:45:19 -1583.021097 0.0029 MDMin: 111 17:45:20 -1583.021098 0.0029 MDMin: 112 17:45:21 -1583.021101 0.0028 MDMin: 113 17:45:21 -1583.021102 0.0029 MDMin: 114 17:45:22 -1583.021104 0.0028 MDMin: 115 17:45:23 -1583.021105 0.0029 MDMin: 116 17:45:24 -1583.021108 0.0028 MDMin: 117 17:45:25 -1583.021109 0.0029 MDMin: 118 17:45:26 -1583.021111 0.0028 MDMin: 119 17:45:26 -1583.021113 0.0028 MDMin: 120 17:45:27 -1583.021115 0.0028 MDMin: 121 17:45:27 -1583.021117 0.0028 MDMin: 122 17:45:27 -1583.021118 0.0028 MDMin: 123 17:45:28 -1583.021120 0.0028 MDMin: 124 17:45:28 -1583.021123 0.0027 MDMin: 125 17:45:29 -1583.021124 0.0028 MDMin: 126 17:45:30 -1583.021126 0.0027 MDMin: 127 17:45:31 -1583.021128 0.0027 MDMin: 128 17:45:31 -1583.021130 0.0027 MDMin: 129 17:45:32 -1583.021132 0.0027 MDMin: 130 17:45:33 -1583.021133 0.0027 MDMin: 131 17:45:35 -1583.021135 0.0027 MDMin: 132 17:45:36 -1583.021138 0.0026 MDMin: 133 17:45:37 -1583.021139 0.0027 MDMin: 134 17:45:37 -1583.021141 0.0026 MDMin: 135 17:45:37 -1583.021143 0.0026 MDMin: 136 17:45:38 -1583.021145 0.0026 MDMin: 137 17:45:40 -1583.021147 0.0026 MDMin: 138 17:45:40 -1583.021148 0.0026 MDMin: 139 17:45:41 -1583.021150 0.0026 MDMin: 140 17:45:43 -1583.021152 0.0025 MDMin: 141 17:45:44 -1583.021154 0.0026 MDMin: 142 17:45:45 -1583.021156 0.0025 MDMin: 143 17:45:46 -1583.021157 0.0025 MDMin: 144 17:45:47 -1583.021159 0.0025 MDMin: 145 17:45:47 -1583.021161 0.0025 MDMin: 146 17:45:49 -1583.021163 0.0025 MDMin: 147 17:45:49 -1583.021165 0.0025 MDMin: 148 17:45:51 -1583.021166 0.0024 MDMin: 149 17:45:51 -1583.021168 0.0024 MDMin: 150 17:45:52 -1583.021170 0.0024 MDMin: 151 17:45:52 -1583.021172 0.0025 MDMin: 152 17:45:53 -1583.021174 0.0024 MDMin: 153 17:45:54 -1583.021175 0.0024 MDMin: 154 17:45:55 -1583.021177 0.0023 MDMin: 155 17:45:56 -1583.021179 0.0023 MDMin: 156 17:45:57 -1583.021181 0.0025 MDMin: 157 17:45:58 -1583.021183 0.0023 MDMin: 158 17:45:59 -1583.021185 0.0023 MDMin: 159 17:45:59 -1583.021186 0.0023 MDMin: 160 17:46:01 -1583.021188 0.0023 MDMin: 161 17:46:01 -1583.021189 0.0024 MDMin: 162 17:46:02 -1583.021191 0.0022 MDMin: 163 17:46:03 -1583.021193 0.0022 MDMin: 164 17:46:04 -1583.021194 0.0022 MDMin: 165 17:46:04 -1583.021195 0.0022 MDMin: 166 17:46:05 -1583.021197 0.0022 MDMin: 167 17:46:06 -1583.021198 0.0022 MDMin: 168 17:46:08 -1583.021200 0.0023 MDMin: 169 17:46:08 -1583.021202 0.0021 MDMin: 170 17:46:09 -1583.021204 0.0021 MDMin: 171 17:46:10 -1583.021205 0.0021 MDMin: 172 17:46:11 -1583.021206 0.0021 MDMin: 173 17:46:12 -1583.021208 0.0022 MDMin: 174 17:46:13 -1583.021210 0.0021 MDMin: 175 17:46:14 -1583.021210 0.0021 MDMin: 176 17:46:14 -1583.021212 0.0024 MDMin: 177 17:46:15 -1583.021214 0.0021 MDMin: 178 17:46:15 -1583.021216 0.0020 MDMin: 179 17:46:16 -1583.021218 0.0020 MDMin: 180 17:46:18 -1583.021219 0.0020 MDMin: 181 17:46:19 -1583.021221 0.0022 MDMin: 182 17:46:20 -1583.021222 0.0020 MDMin: 183 17:46:21 -1583.021223 0.0020 MDMin: 184 17:46:22 -1583.021224 0.0024 MDMin: 185 17:46:22 -1583.021227 0.0020 MDMin: 186 17:46:23 -1583.021228 0.0019 MDMin: 187 17:46:24 -1583.021229 0.0019 MDMin: 188 17:46:25 -1583.021231 0.0019 MDMin: 189 17:46:26 -1583.021232 0.0024 MDMin: 190 17:46:26 -1583.021234 0.0019 MDMin: 191 17:46:27 -1583.021236 0.0019 MDMin: 192 17:46:28 -1583.021237 0.0019 MDMin: 193 17:46:29 -1583.021239 0.0019 MDMin: 194 17:46:30 -1583.021240 0.0023 MDMin: 195 17:46:31 -1583.021242 0.0019 MDMin: 196 17:46:32 -1583.021244 0.0018 MDMin: 197 17:46:32 -1583.021245 0.0018 MDMin: 198 17:46:33 -1583.021246 0.0022 MDMin: 199 17:46:34 -1583.021248 0.0018 MDMin: 200 17:46:34 -1583.021249 0.0019 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1583.016798 Iterations: 15 Function evaluations: 30 Formation Energy: 4.753060571333208 Migration Energy: 0.8704526159049237 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:46:37 -2742.681102 3.1586 MDMin: 1 17:46:38 -2743.536237 0.9514 MDMin: 2 17:46:39 -2743.977290 0.4118 MDMin: 3 17:46:40 -2744.088889 0.2897 MDMin: 4 17:46:42 -2744.131815 0.3810 MDMin: 5 17:46:42 -2744.166329 0.2903 MDMin: 6 17:46:43 -2744.204885 0.1906 MDMin: 7 17:46:44 -2744.221745 0.1706 MDMin: 8 17:46:44 -2744.224673 0.2752 MDMin: 9 17:46:45 -2744.244703 0.1496 MDMin: 10 17:46:47 -2744.258903 0.1011 MDMin: 11 17:46:47 -2744.264519 0.0878 MDMin: 12 17:46:49 -2744.255298 0.1908 MDMin: 13 17:46:50 -2744.270653 0.0907 MDMin: 14 17:46:51 -2744.277501 0.0619 MDMin: 15 17:46:51 -2744.279955 0.0533 MDMin: 16 17:46:52 -2744.277257 0.0881 MDMin: 17 17:46:53 -2744.279065 0.0842 MDMin: 18 17:46:55 -2744.283833 0.0370 MDMin: 19 17:46:56 -2744.284298 0.0361 MDMin: 20 17:46:57 -2744.284768 0.0444 MDMin: 21 17:46:59 -2744.284983 0.0630 MDMin: 22 17:47:00 -2744.285366 0.0285 MDMin: 23 17:47:01 -2744.285489 0.0255 MDMin: 24 17:47:02 -2744.285713 0.0244 MDMin: 25 17:47:03 -2744.285889 0.0482 MDMin: 26 17:47:04 -2744.285957 0.0389 MDMin: 27 17:47:04 -2744.286000 0.0192 MDMin: 28 17:47:04 -2744.286042 0.0178 MDMin: 29 17:47:05 -2744.286116 0.0174 MDMin: 30 17:47:05 -2744.286166 0.0333 MDMin: 31 17:47:05 -2744.286189 0.0213 MDMin: 32 17:47:05 -2744.286205 0.0135 MDMin: 33 17:47:05 -2744.286229 0.0132 MDMin: 34 17:47:05 -2744.286256 0.0189 MDMin: 35 17:47:06 -2744.286270 0.0267 MDMin: 36 17:47:07 -2744.286278 0.0206 MDMin: 37 17:47:09 -2744.286288 0.0131 MDMin: 38 17:47:10 -2744.286303 0.0124 MDMin: 39 17:47:10 -2744.286312 0.0175 MDMin: 40 17:47:10 -2744.286317 0.0106 MDMin: 41 17:47:10 -2744.286321 0.0104 MDMin: 42 17:47:10 -2744.286330 0.0102 MDMin: 43 17:47:10 -2744.286337 0.0162 MDMin: 44 17:47:10 -2744.286341 0.0131 MDMin: 45 17:47:11 -2744.286344 0.0096 MDMin: 46 17:47:11 -2744.286348 0.0095 MDMin: 47 17:47:12 -2744.286353 0.0097 MDMin: 48 17:47:13 -2744.286357 0.0120 MDMin: 49 17:47:14 -2744.286359 0.0089 MDMin: 50 17:47:16 -2744.286361 0.0087 MDMin: 51 17:47:17 -2744.286365 0.0122 MDMin: 52 17:47:17 -2744.286369 0.0109 MDMin: 53 17:47:19 -2744.286371 0.0081 MDMin: 54 17:47:20 -2744.286373 0.0079 MDMin: 55 17:47:21 -2744.286376 0.0078 MDMin: 56 17:47:22 -2744.286382 0.0081 MDMin: 57 17:47:23 -2744.286385 0.0080 MDMin: 58 17:47:24 -2744.286387 0.0072 MDMin: 59 17:47:25 -2744.286389 0.0070 MDMin: 60 17:47:26 -2744.286394 0.0118 MDMin: 61 17:47:27 -2744.286397 0.0072 MDMin: 62 17:47:27 -2744.286399 0.0064 MDMin: 63 17:47:28 -2744.286400 0.0064 MDMin: 64 17:47:30 -2744.286404 0.0061 MDMin: 65 17:47:31 -2744.286408 0.0066 MDMin: 66 17:47:32 -2744.286410 0.0058 MDMin: 67 17:47:33 -2744.286411 0.0057 MDMin: 68 17:47:34 -2744.286414 0.0055 MDMin: 69 17:47:34 -2744.286418 0.0054 MDMin: 70 17:47:35 -2744.286421 0.0051 MDMin: 71 17:47:36 -2744.286422 0.0051 MDMin: 72 17:47:37 -2744.286425 0.0049 MDMin: 73 17:47:38 -2744.286428 0.0048 MDMin: 74 17:47:39 -2744.286431 0.0047 MDMin: 75 17:47:40 -2744.286433 0.0045 MDMin: 76 17:47:40 -2744.286435 0.0044 MDMin: 77 17:47:42 -2744.286438 0.0043 MDMin: 78 17:47:43 -2744.286440 0.0043 MDMin: 79 17:47:44 -2744.286443 0.0040 MDMin: 80 17:47:45 -2744.286444 0.0039 MDMin: 81 17:47:46 -2744.286447 0.0038 MDMin: 82 17:47:47 -2744.286451 0.0038 MDMin: 83 17:47:48 -2744.286454 0.0039 MDMin: 84 17:47:49 -2744.286455 0.0034 MDMin: 85 17:47:50 -2744.286457 0.0034 MDMin: 86 17:47:51 -2744.286460 0.0032 MDMin: 87 17:47:51 -2744.286464 0.0035 MDMin: 88 17:47:52 -2744.286465 0.0030 MDMin: 89 17:47:53 -2744.286467 0.0030 MDMin: 90 17:47:54 -2744.286470 0.0028 MDMin: 91 17:47:55 -2744.286473 0.0029 MDMin: 92 17:47:55 -2744.286476 0.0027 MDMin: 93 17:47:56 -2744.286477 0.0026 MDMin: 94 17:47:58 -2744.286479 0.0025 MDMin: 95 17:47:58 -2744.286483 0.0025 MDMin: 96 17:47:58 -2744.286485 0.0025 MDMin: 97 17:48:00 -2744.286487 0.0024 MDMin: 98 17:48:00 -2744.286489 0.0024 MDMin: 99 17:48:01 -2744.286492 0.0024 MDMin: 100 17:48:02 -2744.286494 0.0024 MDMin: 101 17:48:03 -2744.286496 0.0024 MDMin: 102 17:48:05 -2744.286498 0.0024 MDMin: 103 17:48:06 -2744.286501 0.0024 MDMin: 104 17:48:07 -2744.286503 0.0023 MDMin: 105 17:48:08 -2744.286504 0.0024 MDMin: 106 17:48:09 -2744.286506 0.0023 MDMin: 107 17:48:10 -2744.286508 0.0024 MDMin: 108 17:48:11 -2744.286511 0.0023 MDMin: 109 17:48:12 -2744.286513 0.0024 MDMin: 110 17:48:13 -2744.286515 0.0023 MDMin: 111 17:48:14 -2744.286517 0.0024 MDMin: 112 17:48:15 -2744.286518 0.0023 MDMin: 113 17:48:16 -2744.286520 0.0024 MDMin: 114 17:48:18 -2744.286523 0.0023 MDMin: 115 17:48:19 -2744.286524 0.0023 MDMin: 116 17:48:20 -2744.286526 0.0023 MDMin: 117 17:48:22 -2744.286529 0.0023 MDMin: 118 17:48:23 -2744.286530 0.0023 MDMin: 119 17:48:25 -2744.286532 0.0023 MDMin: 120 17:48:25 -2744.286534 0.0023 MDMin: 121 17:48:27 -2744.286536 0.0023 MDMin: 122 17:48:27 -2744.286538 0.0022 MDMin: 123 17:48:28 -2744.286540 0.0023 MDMin: 124 17:48:30 -2744.286542 0.0022 MDMin: 125 17:48:30 -2744.286544 0.0022 MDMin: 126 17:48:31 -2744.286546 0.0023 MDMin: 127 17:48:31 -2744.286548 0.0022 MDMin: 128 17:48:31 -2744.286549 0.0022 MDMin: 129 17:48:33 -2744.286552 0.0022 MDMin: 130 17:48:35 -2744.286554 0.0022 MDMin: 131 17:48:36 -2744.286556 0.0024 MDMin: 132 17:48:38 -2744.286559 0.0021 MDMin: 133 17:48:39 -2744.286560 0.0021 MDMin: 134 17:48:41 -2744.286562 0.0021 MDMin: 135 17:48:42 -2744.286564 0.0021 MDMin: 136 17:48:43 -2744.286566 0.0024 MDMin: 137 17:48:43 -2744.286568 0.0021 MDMin: 138 17:48:45 -2744.286569 0.0021 MDMin: 139 17:48:46 -2744.286571 0.0021 MDMin: 140 17:48:48 -2744.286573 0.0020 MDMin: 141 17:48:49 -2744.286576 0.0024 MDMin: 142 17:48:50 -2744.286578 0.0020 MDMin: 143 17:48:51 -2744.286580 0.0020 MDMin: 144 17:48:52 -2744.286581 0.0020 MDMin: 145 17:48:52 -2744.286583 0.0021 MDMin: 146 17:48:53 -2744.286585 0.0020 MDMin: 147 17:48:55 -2744.286586 0.0020 MDMin: 148 17:48:56 -2744.286588 0.0023 MDMin: 149 17:48:56 -2744.286591 0.0019 MDMin: 150 17:48:58 -2744.286592 0.0019 MDMin: 151 17:48:58 -2744.286594 0.0019 MDMin: 152 17:48:59 -2744.286595 0.0019 MDMin: 153 17:49:00 -2744.286598 0.0024 MDMin: 154 17:49:02 -2744.286600 0.0019 MDMin: 155 17:49:02 -2744.286602 0.0019 MDMin: 156 17:49:04 -2744.286603 0.0018 MDMin: 157 17:49:05 -2744.286605 0.0020 MDMin: 158 17:49:05 -2744.286607 0.0018 MDMin: 159 17:49:07 -2744.286608 0.0018 MDMin: 160 17:49:08 -2744.286610 0.0023 MDMin: 161 17:49:08 -2744.286613 0.0018 MDMin: 162 17:49:09 -2744.286615 0.0018 MDMin: 163 17:49:10 -2744.286616 0.0018 MDMin: 164 17:49:11 -2744.286618 0.0017 MDMin: 165 17:49:12 -2744.286620 0.0022 MDMin: 166 17:49:13 -2744.286622 0.0017 MDMin: 167 17:49:14 -2744.286623 0.0020 MDMin: 168 17:49:15 -2744.286625 0.0017 MDMin: 169 17:49:15 -2744.286626 0.0017 MDMin: 170 17:49:16 -2744.286628 0.0024 MDMin: 171 17:49:17 -2744.286630 0.0018 MDMin: 172 17:49:18 -2744.286633 0.0019 MDMin: 173 17:49:19 -2744.286635 0.0016 MDMin: 174 17:49:20 -2744.286637 0.0016 MDMin: 175 17:49:21 -2744.286639 0.0023 MDMin: 176 17:49:22 -2744.286641 0.0019 MDMin: 177 17:49:23 -2744.286642 0.0016 MDMin: 178 17:49:25 -2744.286643 0.0016 MDMin: 179 17:49:26 -2744.286645 0.0022 MDMin: 180 17:49:27 -2744.286647 0.0017 MDMin: 181 17:49:28 -2744.286649 0.0019 MDMin: 182 17:49:31 -2744.286651 0.0016 MDMin: 183 17:49:33 -2744.286653 0.0015 MDMin: 184 17:49:36 -2744.286655 0.0023 MDMin: 185 17:49:37 -2744.286657 0.0019 MDMin: 186 17:49:37 -2744.286658 0.0015 MDMin: 187 17:49:39 -2744.286659 0.0015 MDMin: 188 17:49:40 -2744.286661 0.0022 MDMin: 189 17:49:41 -2744.286663 0.0015 MDMin: 190 17:49:43 -2744.286664 0.0019 MDMin: 191 17:49:45 -2744.286665 0.0015 MDMin: 192 17:49:46 -2744.286666 0.0015 MDMin: 193 17:49:47 -2744.286668 0.0023 MDMin: 194 17:49:49 -2744.286670 0.0019 MDMin: 195 17:49:50 -2744.286673 0.0020 MDMin: 196 17:49:51 -2744.286674 0.0016 MDMin: 197 17:49:52 -2744.286677 0.0021 MDMin: 198 17:49:53 -2744.286678 0.0014 MDMin: 199 17:49:54 -2744.286680 0.0020 MDMin: 200 17:49:56 -2744.286681 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2744.282262 Iterations: 15 Function evaluations: 30 Formation Energy: 4.687254072162432 Migration Energy: 0.8456417705033346 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:50:01 -4363.259347 3.1747 MDMin: 1 17:50:02 -4364.120905 0.9525 MDMin: 2 17:50:03 -4364.563783 0.4031 MDMin: 3 17:50:04 -4364.675033 0.2927 MDMin: 4 17:50:05 -4364.718036 0.3876 MDMin: 5 17:50:06 -4364.753585 0.2843 MDMin: 6 17:50:07 -4364.791665 0.1983 MDMin: 7 17:50:08 -4364.809069 0.1689 MDMin: 8 17:50:09 -4364.812904 0.2889 MDMin: 9 17:50:10 -4364.832953 0.1614 MDMin: 10 17:50:11 -4364.847429 0.0988 MDMin: 11 17:50:11 -4364.853216 0.0942 MDMin: 12 17:50:12 -4364.845776 0.2169 MDMin: 13 17:50:13 -4364.861169 0.1059 MDMin: 14 17:50:14 -4364.868207 0.0625 MDMin: 15 17:50:15 -4364.871585 0.0576 MDMin: 16 17:50:16 -4364.870662 0.1034 MDMin: 17 17:50:18 -4364.872126 0.1232 MDMin: 18 17:50:19 -4364.877080 0.0419 MDMin: 19 17:50:20 -4364.877721 0.0437 MDMin: 20 17:50:21 -4364.878707 0.0437 MDMin: 21 17:50:21 -4364.879257 0.0851 MDMin: 22 17:50:23 -4364.879693 0.0417 MDMin: 23 17:50:24 -4364.879915 0.0302 MDMin: 24 17:50:25 -4364.880305 0.0286 MDMin: 25 17:50:27 -4364.880679 0.0475 MDMin: 26 17:50:28 -4364.880839 0.0403 MDMin: 27 17:50:29 -4364.880936 0.0239 MDMin: 28 17:50:29 -4364.881068 0.0216 MDMin: 29 17:50:30 -4364.881246 0.0279 MDMin: 30 17:50:31 -4364.881351 0.0377 MDMin: 31 17:50:33 -4364.881408 0.0197 MDMin: 32 17:50:34 -4364.881460 0.0292 MDMin: 33 17:50:35 -4364.881564 0.0383 MDMin: 34 17:50:36 -4364.881689 0.0323 MDMin: 35 17:50:37 -4364.881745 0.0226 MDMin: 36 17:50:39 -4364.881782 0.0136 MDMin: 37 17:50:40 -4364.881838 0.0130 MDMin: 38 17:50:40 -4364.881907 0.0181 MDMin: 39 17:50:41 -4364.881946 0.0188 MDMin: 40 17:50:43 -4364.881969 0.0109 MDMin: 41 17:50:43 -4364.881998 0.0099 MDMin: 42 17:50:44 -4364.882041 0.0116 MDMin: 43 17:50:45 -4364.882071 0.0171 MDMin: 44 17:50:46 -4364.882087 0.0094 MDMin: 45 17:50:47 -4364.882101 0.0080 MDMin: 46 17:50:48 -4364.882129 0.0080 MDMin: 47 17:50:49 -4364.882158 0.0156 MDMin: 48 17:50:50 -4364.882170 0.0127 MDMin: 49 17:50:51 -4364.882179 0.0067 MDMin: 50 17:50:51 -4364.882191 0.0064 MDMin: 51 17:50:52 -4364.882209 0.0089 MDMin: 52 17:50:53 -4364.882220 0.0113 MDMin: 53 17:50:53 -4364.882226 0.0060 MDMin: 54 17:50:55 -4364.882233 0.0058 MDMin: 55 17:50:55 -4364.882245 0.0057 MDMin: 56 17:50:56 -4364.882255 0.0100 MDMin: 57 17:50:57 -4364.882261 0.0065 MDMin: 58 17:50:58 -4364.882265 0.0053 MDMin: 59 17:50:58 -4364.882273 0.0052 MDMin: 60 17:50:59 -4364.882282 0.0079 MDMin: 61 17:51:00 -4364.882287 0.0073 MDMin: 62 17:51:01 -4364.882290 0.0048 MDMin: 63 17:51:02 -4364.882295 0.0047 MDMin: 64 17:51:03 -4364.882302 0.0052 MDMin: 65 17:51:05 -4364.882306 0.0064 MDMin: 66 17:51:05 -4364.882309 0.0043 MDMin: 67 17:51:07 -4364.882312 0.0043 MDMin: 68 17:51:08 -4364.882317 0.0041 MDMin: 69 17:51:09 -4364.882322 0.0057 MDMin: 70 17:51:10 -4364.882324 0.0039 MDMin: 71 17:51:11 -4364.882326 0.0038 MDMin: 72 17:51:12 -4364.882331 0.0037 MDMin: 73 17:51:14 -4364.882336 0.0049 MDMin: 74 17:51:15 -4364.882339 0.0045 MDMin: 75 17:51:17 -4364.882341 0.0034 MDMin: 76 17:51:18 -4364.882343 0.0033 MDMin: 77 17:51:19 -4364.882348 0.0032 MDMin: 78 17:51:20 -4364.882351 0.0040 MDMin: 79 17:51:20 -4364.882352 0.0030 MDMin: 80 17:51:22 -4364.882354 0.0030 MDMin: 81 17:51:23 -4364.882358 0.0029 MDMin: 82 17:51:23 -4364.882362 0.0037 MDMin: 83 17:51:24 -4364.882364 0.0027 MDMin: 84 17:51:26 -4364.882365 0.0026 MDMin: 85 17:51:27 -4364.882368 0.0026 MDMin: 86 17:51:28 -4364.882372 0.0030 MDMin: 87 17:51:28 -4364.882375 0.0030 MDMin: 88 17:51:28 -4364.882376 0.0023 MDMin: 89 17:51:29 -4364.882378 0.0023 MDMin: 90 17:51:30 -4364.882381 0.0031 MDMin: 91 17:51:31 -4364.882385 0.0028 MDMin: 92 17:51:32 -4364.882387 0.0021 MDMin: 93 17:51:33 -4364.882389 0.0021 MDMin: 94 17:51:33 -4364.882392 0.0021 MDMin: 95 17:51:34 -4364.882395 0.0025 MDMin: 96 17:51:36 -4364.882397 0.0020 MDMin: 97 17:51:36 -4364.882398 0.0020 MDMin: 98 17:51:38 -4364.882401 0.0019 MDMin: 99 17:51:38 -4364.882405 0.0022 MDMin: 100 17:51:39 -4364.882406 0.0021 MDMin: 101 17:51:40 -4364.882408 0.0018 MDMin: 102 17:51:41 -4364.882409 0.0019 MDMin: 103 17:51:41 -4364.882412 0.0019 MDMin: 104 17:51:41 -4364.882415 0.0018 MDMin: 105 17:51:41 -4364.882416 0.0018 MDMin: 106 17:51:42 -4364.882417 0.0018 MDMin: 107 17:51:43 -4364.882420 0.0018 MDMin: 108 17:51:44 -4364.882422 0.0018 MDMin: 109 17:51:45 -4364.882424 0.0018 MDMin: 110 17:51:47 -4364.882425 0.0018 MDMin: 111 17:51:48 -4364.882427 0.0029 MDMin: 112 17:51:49 -4364.882432 0.0017 MDMin: 113 17:51:50 -4364.882435 0.0018 MDMin: 114 17:51:52 -4364.882437 0.0017 MDMin: 115 17:51:53 -4364.882438 0.0019 MDMin: 116 17:51:53 -4364.882441 0.0017 MDMin: 117 17:51:54 -4364.882444 0.0017 MDMin: 118 17:51:55 -4364.882446 0.0017 MDMin: 119 17:51:56 -4364.882447 0.0022 MDMin: 120 17:51:56 -4364.882449 0.0017 MDMin: 121 17:51:58 -4364.882451 0.0020 MDMin: 122 17:51:58 -4364.882454 0.0017 MDMin: 123 17:51:59 -4364.882456 0.0017 MDMin: 124 17:52:00 -4364.882458 0.0022 MDMin: 125 17:52:01 -4364.882460 0.0017 MDMin: 126 17:52:02 -4364.882461 0.0016 MDMin: 127 17:52:03 -4364.882464 0.0023 MDMin: 128 17:52:04 -4364.882467 0.0016 MDMin: 129 17:52:04 -4364.882468 0.0016 MDMin: 130 17:52:05 -4364.882470 0.0022 MDMin: 131 17:52:06 -4364.882473 0.0016 MDMin: 132 17:52:07 -4364.882474 0.0018 MDMin: 133 17:52:08 -4364.882476 0.0016 MDMin: 134 17:52:10 -4364.882478 0.0016 MDMin: 135 17:52:11 -4364.882481 0.0023 MDMin: 136 17:52:13 -4364.882483 0.0015 MDMin: 137 17:52:14 -4364.882484 0.0019 MDMin: 138 17:52:16 -4364.882486 0.0015 MDMin: 139 17:52:18 -4364.882488 0.0015 MDMin: 140 17:52:19 -4364.882491 0.0024 MDMin: 141 17:52:21 -4364.882493 0.0015 MDMin: 142 17:52:22 -4364.882494 0.0019 MDMin: 143 17:52:23 -4364.882497 0.0015 MDMin: 144 17:52:24 -4364.882498 0.0015 MDMin: 145 17:52:25 -4364.882501 0.0024 MDMin: 146 17:52:25 -4364.882504 0.0014 MDMin: 147 17:52:27 -4364.882505 0.0019 MDMin: 148 17:52:28 -4364.882507 0.0015 MDMin: 149 17:52:29 -4364.882508 0.0014 MDMin: 150 17:52:30 -4364.882511 0.0024 MDMin: 151 17:52:31 -4364.882513 0.0014 MDMin: 152 17:52:32 -4364.882514 0.0019 MDMin: 153 17:52:32 -4364.882517 0.0014 MDMin: 154 17:52:33 -4364.882518 0.0014 MDMin: 155 17:52:33 -4364.882521 0.0023 MDMin: 156 17:52:34 -4364.882523 0.0017 MDMin: 157 17:52:35 -4364.882526 0.0019 MDMin: 158 17:52:37 -4364.882527 0.0015 MDMin: 159 17:52:37 -4364.882530 0.0013 MDMin: 160 17:52:38 -4364.882533 0.0022 MDMin: 161 17:52:39 -4364.882534 0.0013 MDMin: 162 17:52:40 -4364.882535 0.0013 MDMin: 163 17:52:40 -4364.882537 0.0023 MDMin: 164 17:52:41 -4364.882539 0.0017 MDMin: 165 17:52:42 -4364.882542 0.0019 MDMin: 166 17:52:44 -4364.882544 0.0015 MDMin: 167 17:52:45 -4364.882546 0.0012 MDMin: 168 17:52:45 -4364.882548 0.0022 MDMin: 169 17:52:45 -4364.882549 0.0012 MDMin: 170 17:52:46 -4364.882550 0.0012 MDMin: 171 17:52:48 -4364.882552 0.0023 MDMin: 172 17:52:49 -4364.882555 0.0017 MDMin: 173 17:52:50 -4364.882558 0.0020 MDMin: 174 17:52:50 -4364.882559 0.0015 MDMin: 175 17:52:52 -4364.882561 0.0012 MDMin: 176 17:52:53 -4364.882564 0.0022 MDMin: 177 17:52:54 -4364.882565 0.0011 MDMin: 178 17:52:55 -4364.882566 0.0020 MDMin: 179 17:52:56 -4364.882568 0.0014 MDMin: 180 17:52:56 -4364.882569 0.0011 MDMin: 181 17:52:57 -4364.882571 0.0023 MDMin: 182 17:52:57 -4364.882573 0.0018 MDMin: 183 17:52:58 -4364.882576 0.0020 MDMin: 184 17:52:58 -4364.882577 0.0015 MDMin: 185 17:53:00 -4364.882580 0.0011 MDMin: 186 17:53:00 -4364.882583 0.0025 MDMin: 187 17:53:00 -4364.882585 0.0020 MDMin: 188 17:53:01 -4364.882589 0.0017 MDMin: 189 17:53:02 -4364.882590 0.0013 MDMin: 190 17:53:03 -4364.882592 0.0021 MDMin: 191 17:53:03 -4364.882593 0.0017 MDMin: 192 17:53:05 -4364.882596 0.0019 MDMin: 193 17:53:05 -4364.882597 0.0015 MDMin: 194 17:53:06 -4364.882600 0.0010 MDMin: 195 17:53:07 -4364.882602 0.0024 MDMin: 196 17:53:07 -4364.882604 0.0020 MDMin: 197 17:53:09 -4364.882607 0.0015 MDMin: 198 17:53:10 -4364.882608 0.0015 MDMin: 199 17:53:12 -4364.882609 0.0014 MDMin: 200 17:53:13 -4364.882610 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4364.878135 Iterations: 15 Function evaluations: 30 Formation Energy: 4.647785900444433 Migration Energy: 0.8299560635705348 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8704526159049237, 4.753060571333208] [6, 0.8456417705033346, 4.687254072162432] [7, 0.8299560635705348, 4.647785900444433] [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: [0.8704526159049237, 0.8456417705033346] Fitting Results: (array([0.81156094, 7.36145962]), 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: [0.8456417705033346, 0.8299560635705348] Fitting Results: (array([0.80327801, 9.15057209]), 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: [0.8704526159049237, 0.8456417705033346, 0.8299560635705348] Fitting Results: (array([0.80784772, 7.88077455]), array([2.66104381e-06]), 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: [4.753060571333208, 4.687254072162432] Fitting Results: (array([ 4.59686053, 19.52500525]), 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: [4.687254072162432, 4.647785900444433] Fitting Results: (array([ 4.58065893, 23.02455044]), 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: [4.753060571333208, 4.687254072162432, 4.647785900444433] Fitting Results: (array([ 4.58959739, 20.54079721]), array([1.01812231e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8032780108344345, 0.004569711530712173] Vacancy Formation Energy: [4.58065893122327, 0.008938461024838418] 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" 0.8032780108344345 "source-unit" "eV" "source-std-uncert-value" 0.004569711530712173 } "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" 3.158251941204071 "source-unit" "angstrom" } "host-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "host-c" { "source-value" 3.158251941204071 "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" 4.58065893122327 "source-unit" "eV" "source-std-uncert-value" 0.008938461024838418 } "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" 3.158251941204071 "source-unit" "angstrom" } "host-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "host-c" { "source-value" 3.158251941204071 "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" -12.760163143457394 "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" 3.158251941204071 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.158251941204071 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.158251941204071 "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" ] } } ]