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: Al MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_002 fcc [4.049998879432679] 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 16:45:30 -854.537875 2.5138 MDMin: 1 16:45:30 -854.987654 1.5779 MDMin: 2 16:45:30 -855.351348 0.4553 MDMin: 3 16:45:31 -855.400640 0.2608 MDMin: 4 16:45:33 -855.447733 0.2677 MDMin: 5 16:45:33 -855.467996 0.1487 MDMin: 6 16:45:34 -855.478486 0.1186 MDMin: 7 16:45:35 -855.483460 0.1048 MDMin: 8 16:45:36 -855.485184 0.0746 MDMin: 9 16:45:37 -855.486649 0.0657 MDMin: 10 16:45:38 -855.487649 0.0519 MDMin: 11 16:45:39 -855.488416 0.0435 MDMin: 12 16:45:39 -855.488956 0.0423 MDMin: 13 16:45:40 -855.489598 0.0354 MDMin: 14 16:45:41 -855.490023 0.0373 MDMin: 15 16:45:42 -855.490386 0.0314 MDMin: 16 16:45:43 -855.490625 0.0367 MDMin: 17 16:45:44 -855.490992 0.0290 MDMin: 18 16:45:45 -855.491212 0.0315 MDMin: 19 16:45:46 -855.491421 0.0267 MDMin: 20 16:45:47 -855.491583 0.0293 MDMin: 21 16:45:48 -855.491740 0.0254 MDMin: 22 16:45:49 -855.491846 0.0250 MDMin: 23 16:45:51 -855.491974 0.0240 MDMin: 24 16:45:53 -855.492073 0.0234 MDMin: 25 16:45:55 -855.492129 0.0230 MDMin: 26 16:45:55 -855.492198 0.0224 MDMin: 27 16:45:56 -855.492284 0.0217 MDMin: 28 16:45:57 -855.492346 0.0211 MDMin: 29 16:45:58 -855.492380 0.0208 MDMin: 30 16:46:00 -855.492427 0.0203 MDMin: 31 16:46:01 -855.492486 0.0196 MDMin: 32 16:46:03 -855.492524 0.0191 MDMin: 33 16:46:04 -855.492545 0.0189 MDMin: 34 16:46:06 -855.492577 0.0184 MDMin: 35 16:46:07 -855.492618 0.0177 MDMin: 36 16:46:08 -855.492643 0.0173 MDMin: 37 16:46:10 -855.492654 0.0171 MDMin: 38 16:46:12 -855.492677 0.0166 MDMin: 39 16:46:14 -855.492709 0.0159 MDMin: 40 16:46:15 -855.492728 0.0154 MDMin: 41 16:46:16 -855.492734 0.0152 MDMin: 42 16:46:17 -855.492748 0.0148 MDMin: 43 16:46:18 -855.492767 0.0140 MDMin: 44 16:46:19 -855.492786 0.0131 MDMin: 45 16:46:21 -855.492791 0.0127 MDMin: 46 16:46:22 -855.492792 0.0126 MDMin: 47 16:46:22 -855.492797 0.0121 MDMin: 48 16:46:23 -855.492798 0.0119 MDMin: 49 16:46:25 -855.492799 0.0117 MDMin: 50 16:46:26 -855.492800 0.0114 MDMin: 51 16:46:27 -855.492800 0.0110 MDMin: 52 16:46:29 -855.492799 0.0106 MDMin: 53 16:46:30 -855.492799 0.0105 MDMin: 54 16:46:31 -855.492797 0.0103 MDMin: 55 16:46:33 -855.492762 0.0350 MDMin: 56 16:46:33 -855.492738 0.0294 MDMin: 57 16:46:34 -855.492699 0.0225 MDMin: 58 16:46:35 -855.492666 0.0213 MDMin: 59 16:46:36 -855.492650 0.0208 MDMin: 60 16:46:37 -855.492618 0.0199 MDMin: 61 16:46:38 -855.492568 0.0187 MDMin: 62 16:46:40 -855.492527 0.0179 MDMin: 63 16:46:41 -855.492513 0.0177 MDMin: 64 16:46:42 -855.492479 0.0171 MDMin: 65 16:46:43 -855.492427 0.0163 MDMin: 66 16:46:44 -855.492385 0.0157 MDMin: 67 16:46:45 -855.492373 0.0156 MDMin: 68 16:46:46 -855.492344 0.0152 MDMin: 69 16:46:47 -855.492298 0.0146 MDMin: 70 16:46:48 -855.492246 0.0139 MDMin: 71 16:46:50 -855.492228 0.0137 MDMin: 72 16:46:51 -855.492219 0.0136 MDMin: 73 16:46:52 -855.492190 0.0133 MDMin: 74 16:46:54 -855.492151 0.0128 MDMin: 75 16:46:55 -855.492122 0.0125 MDMin: 76 16:46:56 -855.492111 0.0124 MDMin: 77 16:46:57 -855.492086 0.0121 MDMin: 78 16:46:58 -855.492047 0.0117 MDMin: 79 16:46:59 -855.492002 0.0112 MDMin: 80 16:47:01 -855.491984 0.0111 MDMin: 81 16:47:02 -855.491977 0.0110 MDMin: 82 16:47:02 -855.491953 0.0108 MDMin: 83 16:47:03 -855.491923 0.0105 MDMin: 84 16:47:05 -855.491904 0.0103 MDMin: 85 16:47:05 -855.491893 0.0103 MDMin: 86 16:47:06 -855.491873 0.0101 MDMin: 87 16:47:07 -855.491843 0.0099 MDMin: 88 16:47:09 -855.491816 0.0097 MDMin: 89 16:47:10 -855.491805 0.0097 MDMin: 90 16:47:11 -855.491793 0.0096 MDMin: 91 16:47:12 -855.491773 0.0095 MDMin: 92 16:47:13 -855.491751 0.0094 MDMin: 93 16:47:14 -855.491739 0.0094 MDMin: 94 16:47:15 -855.491730 0.0094 MDMin: 95 16:47:16 -855.491713 0.0093 MDMin: 96 16:47:17 -855.491692 0.0093 MDMin: 97 16:47:18 -855.491678 0.0093 MDMin: 98 16:47:19 -855.491670 0.0093 MDMin: 99 16:47:20 -855.491655 0.0094 MDMin: 100 16:47:21 -855.491635 0.0094 MDMin: 101 16:47:22 -855.491619 0.0095 MDMin: 102 16:47:23 -855.491611 0.0095 MDMin: 103 16:47:24 -855.491600 0.0096 MDMin: 104 16:47:26 -855.491583 0.0097 MDMin: 105 16:47:27 -855.491567 0.0099 MDMin: 106 16:47:29 -855.491559 0.0100 MDMin: 107 16:47:30 -855.491549 0.0101 MDMin: 108 16:47:31 -855.491535 0.0103 MDMin: 109 16:47:32 -855.491520 0.0105 MDMin: 110 16:47:33 -855.491511 0.0106 MDMin: 111 16:47:34 -855.491503 0.0108 MDMin: 112 16:47:35 -855.491491 0.0110 MDMin: 113 16:47:37 -855.491476 0.0112 MDMin: 114 16:47:38 -855.491466 0.0115 MDMin: 115 16:47:38 -855.491459 0.0116 MDMin: 116 16:47:38 -855.491448 0.0118 MDMin: 117 16:47:39 -855.491435 0.0121 MDMin: 118 16:47:40 -855.491424 0.0124 MDMin: 119 16:47:41 -855.491417 0.0126 MDMin: 120 16:47:42 -855.491408 0.0128 MDMin: 121 16:47:43 -855.491395 0.0131 MDMin: 122 16:47:45 -855.491385 0.0134 MDMin: 123 16:47:46 -855.491378 0.0136 MDMin: 124 16:47:47 -855.491370 0.0138 MDMin: 125 16:47:48 -855.491359 0.0140 MDMin: 126 16:47:49 -855.491349 0.0143 MDMin: 127 16:47:51 -855.491342 0.0144 MDMin: 128 16:47:51 -855.491335 0.0146 MDMin: 129 16:47:52 -855.491325 0.0148 MDMin: 130 16:47:53 -855.491315 0.0150 MDMin: 131 16:47:54 -855.491308 0.0151 MDMin: 132 16:47:55 -855.491302 0.0152 MDMin: 133 16:47:56 -855.491293 0.0153 MDMin: 134 16:47:57 -855.491284 0.0154 MDMin: 135 16:47:58 -855.491276 0.0154 MDMin: 136 16:47:59 -855.491271 0.0155 MDMin: 137 16:48:00 -855.491263 0.0155 MDMin: 138 16:48:01 -855.491254 0.0154 MDMin: 139 16:48:02 -855.491246 0.0154 MDMin: 140 16:48:03 -855.491241 0.0153 MDMin: 141 16:48:04 -855.491234 0.0153 MDMin: 142 16:48:05 -855.491225 0.0151 MDMin: 143 16:48:06 -855.491218 0.0149 MDMin: 144 16:48:07 -855.491213 0.0148 MDMin: 145 16:48:08 -855.491207 0.0146 MDMin: 146 16:48:10 -855.491198 0.0144 MDMin: 147 16:48:11 -855.491191 0.0141 MDMin: 148 16:48:12 -855.491187 0.0139 MDMin: 149 16:48:13 -855.491181 0.0137 MDMin: 150 16:48:14 -855.491173 0.0133 MDMin: 151 16:48:15 -855.491166 0.0130 MDMin: 152 16:48:16 -855.491161 0.0128 MDMin: 153 16:48:17 -855.491156 0.0125 MDMin: 154 16:48:18 -855.491149 0.0121 MDMin: 155 16:48:19 -855.491142 0.0117 MDMin: 156 16:48:20 -855.491138 0.0115 MDMin: 157 16:48:21 -855.491133 0.0112 MDMin: 158 16:48:22 -855.491126 0.0108 MDMin: 159 16:48:24 -855.491119 0.0104 MDMin: 160 16:48:25 -855.491115 0.0102 MDMin: 161 16:48:26 -855.491111 0.0099 MDMin: 162 16:48:27 -855.491103 0.0208 MDMin: 163 16:48:29 -855.491083 0.0183 MDMin: 164 16:48:30 -855.491056 0.0168 MDMin: 165 16:48:31 -855.491035 0.0158 MDMin: 166 16:48:32 -855.491020 0.0152 MDMin: 167 16:48:34 -855.491000 0.0145 MDMin: 168 16:48:34 -855.490976 0.0137 MDMin: 169 16:48:35 -855.490956 0.0131 MDMin: 170 16:48:36 -855.490944 0.0127 MDMin: 171 16:48:37 -855.490926 0.0122 MDMin: 172 16:48:38 -855.490905 0.0117 MDMin: 173 16:48:39 -855.490888 0.0112 MDMin: 174 16:48:40 -855.490877 0.0110 MDMin: 175 16:48:41 -855.490863 0.0106 MDMin: 176 16:48:42 -855.490844 0.0102 MDMin: 177 16:48:43 -855.490829 0.0099 MDMin: 178 16:48:45 -855.490820 0.0097 MDMin: 179 16:48:46 -855.490808 0.0094 MDMin: 180 16:48:47 -855.490792 0.0091 MDMin: 181 16:48:48 -855.490779 0.0088 MDMin: 182 16:48:48 -855.490772 0.0087 MDMin: 183 16:48:49 -855.490762 0.0085 MDMin: 184 16:48:50 -855.490749 0.0082 MDMin: 185 16:48:50 -855.490738 0.0080 MDMin: 186 16:48:51 -855.490732 0.0079 MDMin: 187 16:48:52 -855.490724 0.0078 MDMin: 188 16:48:53 -855.490714 0.0076 MDMin: 189 16:48:54 -855.490705 0.0074 MDMin: 190 16:48:55 -855.490699 0.0073 MDMin: 191 16:48:55 -855.490694 0.0072 MDMin: 192 16:48:56 -855.490686 0.0071 MDMin: 193 16:48:57 -855.490678 0.0072 MDMin: 194 16:48:58 -855.490674 0.0074 MDMin: 195 16:48:58 -855.490669 0.0075 MDMin: 196 16:48:59 -855.490663 0.0078 MDMin: 197 16:49:00 -855.490657 0.0080 MDMin: 198 16:49:01 -855.490653 0.0083 MDMin: 199 16:49:02 -855.490650 0.0084 MDMin: 200 16:49:03 -855.490645 0.0087 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 855.510109 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6709057139109973 Migration Energy: 0.6164240612157528 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:49:08 -1674.374793 2.5153 MDMin: 1 16:49:09 -1674.825048 1.5779 MDMin: 2 16:49:10 -1675.188706 0.4560 MDMin: 3 16:49:11 -1675.238101 0.2604 MDMin: 4 16:49:12 -1675.284774 0.2681 MDMin: 5 16:49:13 -1675.304805 0.1496 MDMin: 6 16:49:14 -1675.315402 0.1181 MDMin: 7 16:49:15 -1675.320834 0.1037 MDMin: 8 16:49:17 -1675.322666 0.0793 MDMin: 9 16:49:18 -1675.324233 0.0633 MDMin: 10 16:49:19 -1675.325308 0.0496 MDMin: 11 16:49:20 -1675.326148 0.0430 MDMin: 12 16:49:21 -1675.326713 0.0425 MDMin: 13 16:49:22 -1675.327363 0.0347 MDMin: 14 16:49:23 -1675.327822 0.0361 MDMin: 15 16:49:24 -1675.328230 0.0309 MDMin: 16 16:49:26 -1675.328555 0.0346 MDMin: 17 16:49:27 -1675.328858 0.0281 MDMin: 18 16:49:28 -1675.329087 0.0290 MDMin: 19 16:49:28 -1675.329306 0.0276 MDMin: 20 16:49:30 -1675.329554 0.0269 MDMin: 21 16:49:31 -1675.329689 0.0262 MDMin: 22 16:49:32 -1675.329758 0.0260 MDMin: 23 16:49:32 -1675.329904 0.0255 MDMin: 24 16:49:34 -1675.330107 0.0246 MDMin: 25 16:49:35 -1675.330256 0.0240 MDMin: 26 16:49:36 -1675.330296 0.0237 MDMin: 27 16:49:37 -1675.330388 0.0233 MDMin: 28 16:49:38 -1675.330519 0.0226 MDMin: 29 16:49:38 -1675.330631 0.0218 MDMin: 30 16:49:39 -1675.330662 0.0217 MDMin: 31 16:49:40 -1675.330706 0.0214 MDMin: 32 16:49:42 -1675.330775 0.0209 MDMin: 33 16:49:43 -1675.330842 0.0203 MDMin: 34 16:49:44 -1675.330870 0.0200 MDMin: 35 16:49:45 -1675.330892 0.0198 MDMin: 36 16:49:46 -1675.330932 0.0194 MDMin: 37 16:49:48 -1675.330984 0.0188 MDMin: 38 16:49:49 -1675.331017 0.0184 MDMin: 39 16:49:50 -1675.331027 0.0182 MDMin: 40 16:49:51 -1675.331054 0.0178 MDMin: 41 16:49:52 -1675.331090 0.0172 MDMin: 42 16:49:53 -1675.331117 0.0167 MDMin: 43 16:49:54 -1675.331125 0.0165 MDMin: 44 16:49:54 -1675.331139 0.0162 MDMin: 45 16:49:55 -1675.331160 0.0156 MDMin: 46 16:49:55 -1675.331179 0.0150 MDMin: 47 16:49:55 -1675.331184 0.0148 MDMin: 48 16:49:56 -1675.331187 0.0147 MDMin: 49 16:49:56 -1675.331195 0.0140 MDMin: 50 16:49:56 -1675.331206 0.0116 MDMin: 51 16:49:57 -1675.331216 0.0092 MDMin: 52 16:49:57 -1675.331194 0.0354 MDMin: 53 16:49:57 -1675.331184 0.0329 MDMin: 54 16:49:58 -1675.331149 0.0298 MDMin: 55 16:49:59 -1675.331105 0.0281 MDMin: 56 16:49:59 -1675.331083 0.0276 MDMin: 57 16:50:00 -1675.331065 0.0273 MDMin: 58 16:50:02 -1675.331030 0.0266 MDMin: 59 16:50:03 -1675.330979 0.0259 MDMin: 60 16:50:04 -1675.330942 0.0255 MDMin: 61 16:50:05 -1675.330929 0.0254 MDMin: 62 16:50:06 -1675.330894 0.0250 MDMin: 63 16:50:07 -1675.330839 0.0245 MDMin: 64 16:50:08 -1675.330780 0.0239 MDMin: 65 16:50:09 -1675.330762 0.0237 MDMin: 66 16:50:11 -1675.330751 0.0236 MDMin: 67 16:50:12 -1675.330720 0.0233 MDMin: 68 16:50:13 -1675.330672 0.0228 MDMin: 69 16:50:14 -1675.330617 0.0220 MDMin: 70 16:50:15 -1675.330596 0.0218 MDMin: 71 16:50:16 -1675.330587 0.0216 MDMin: 72 16:50:17 -1675.330559 0.0212 MDMin: 73 16:50:18 -1675.330524 0.0207 MDMin: 74 16:50:19 -1675.330503 0.0203 MDMin: 75 16:50:20 -1675.330490 0.0201 MDMin: 76 16:50:20 -1675.330466 0.0197 MDMin: 77 16:50:22 -1675.330429 0.0190 MDMin: 78 16:50:22 -1675.330398 0.0183 MDMin: 79 16:50:24 -1675.330386 0.0181 MDMin: 80 16:50:25 -1675.330368 0.0177 MDMin: 81 16:50:25 -1675.330339 0.0171 MDMin: 82 16:50:26 -1675.330310 0.0164 MDMin: 83 16:50:27 -1675.330296 0.0161 MDMin: 84 16:50:28 -1675.330284 0.0158 MDMin: 85 16:50:30 -1675.330262 0.0153 MDMin: 86 16:50:30 -1675.330234 0.0146 MDMin: 87 16:50:31 -1675.330215 0.0142 MDMin: 88 16:50:32 -1675.330205 0.0140 MDMin: 89 16:50:33 -1675.330186 0.0135 MDMin: 90 16:50:33 -1675.330157 0.0127 MDMin: 91 16:50:35 -1675.330127 0.0120 MDMin: 92 16:50:36 -1675.330116 0.0117 MDMin: 93 16:50:37 -1675.330107 0.0115 MDMin: 94 16:50:39 -1675.330089 0.0111 MDMin: 95 16:50:39 -1675.330061 0.0107 MDMin: 96 16:50:40 -1675.330032 0.0107 MDMin: 97 16:50:41 -1675.330021 0.0106 MDMin: 98 16:50:42 -1675.330015 0.0106 MDMin: 99 16:50:42 -1675.329999 0.0106 MDMin: 100 16:50:43 -1675.329973 0.0105 MDMin: 101 16:50:44 -1675.329941 0.0104 MDMin: 102 16:50:46 -1675.329922 0.0103 MDMin: 103 16:50:47 -1675.329918 0.0103 MDMin: 104 16:50:48 -1675.329901 0.0102 MDMin: 105 16:50:48 -1675.329890 0.0102 MDMin: 106 16:50:49 -1675.329882 0.0101 MDMin: 107 16:50:50 -1675.329871 0.0101 MDMin: 108 16:50:51 -1675.329855 0.0100 MDMin: 109 16:50:52 -1675.329842 0.0099 MDMin: 110 16:50:53 -1675.329835 0.0099 MDMin: 111 16:50:54 -1675.329815 0.0208 MDMin: 112 16:50:55 -1675.329799 0.0182 MDMin: 113 16:50:56 -1675.329769 0.0139 MDMin: 114 16:50:58 -1675.329727 0.0115 MDMin: 115 16:50:59 -1675.329704 0.0113 MDMin: 116 16:51:00 -1675.329698 0.0113 MDMin: 117 16:51:01 -1675.329676 0.0112 MDMin: 118 16:51:02 -1675.329662 0.0110 MDMin: 119 16:51:04 -1675.329653 0.0110 MDMin: 120 16:51:05 -1675.329638 0.0108 MDMin: 121 16:51:05 -1675.329616 0.0105 MDMin: 122 16:51:06 -1675.329601 0.0102 MDMin: 123 16:51:07 -1675.329594 0.0101 MDMin: 124 16:51:08 -1675.329581 0.0098 MDMin: 125 16:51:10 -1675.329560 0.0094 MDMin: 126 16:51:10 -1675.329537 0.0088 MDMin: 127 16:51:11 -1675.329529 0.0086 MDMin: 128 16:51:12 -1675.329526 0.0086 MDMin: 129 16:51:13 -1675.329515 0.0083 MDMin: 130 16:51:14 -1675.329501 0.0080 MDMin: 131 16:51:15 -1675.329491 0.0080 MDMin: 132 16:51:16 -1675.329487 0.0079 MDMin: 133 16:51:17 -1675.329477 0.0079 MDMin: 134 16:51:18 -1675.329463 0.0078 MDMin: 135 16:51:18 -1675.329447 0.0078 MDMin: 136 16:51:19 -1675.329441 0.0078 MDMin: 137 16:51:21 -1675.329437 0.0306 MDMin: 138 16:51:22 -1675.329431 0.0285 MDMin: 139 16:51:23 -1675.329418 0.0247 MDMin: 140 16:51:24 -1675.329398 0.0207 MDMin: 141 16:51:25 -1675.329373 0.0177 MDMin: 142 16:51:26 -1675.329367 0.0172 MDMin: 143 16:51:27 -1675.329364 0.0170 MDMin: 144 16:51:28 -1675.329354 0.0162 MDMin: 145 16:51:29 -1675.329339 0.0160 MDMin: 146 16:51:30 -1675.329336 0.0153 MDMin: 147 16:51:31 -1675.329326 0.0133 MDMin: 148 16:51:31 -1675.329312 0.0113 MDMin: 149 16:51:32 -1675.329301 0.0248 MDMin: 150 16:51:33 -1675.329298 0.0112 MDMin: 151 16:51:33 -1675.329292 0.0247 MDMin: 152 16:51:34 -1675.329289 0.0112 MDMin: 153 16:51:35 -1675.329285 0.0244 MDMin: 154 16:51:36 -1675.329281 0.0117 MDMin: 155 16:51:37 -1675.329278 0.0237 MDMin: 156 16:51:38 -1675.329274 0.0121 MDMin: 157 16:51:39 -1675.329271 0.0117 MDMin: 158 16:51:39 -1675.329262 0.0247 MDMin: 159 16:51:40 -1675.329260 0.0238 MDMin: 160 16:51:41 -1675.329252 0.0128 MDMin: 161 16:51:42 -1675.329249 0.0124 MDMin: 162 16:51:43 -1675.329241 0.0240 MDMin: 163 16:51:43 -1675.329238 0.0232 MDMin: 164 16:51:44 -1675.329231 0.0130 MDMin: 165 16:51:44 -1675.329229 0.0126 MDMin: 166 16:51:45 -1675.329220 0.0237 MDMin: 167 16:51:46 -1675.329218 0.0229 MDMin: 168 16:51:47 -1675.329211 0.0131 MDMin: 169 16:51:47 -1675.329209 0.0127 MDMin: 170 16:51:48 -1675.329202 0.0234 MDMin: 171 16:51:49 -1675.329200 0.0226 MDMin: 172 16:51:50 -1675.329192 0.0132 MDMin: 173 16:51:51 -1675.329190 0.0127 MDMin: 174 16:51:51 -1675.329184 0.0232 MDMin: 175 16:51:52 -1675.329182 0.0119 MDMin: 176 16:51:53 -1675.329179 0.0231 MDMin: 177 16:51:54 -1675.329176 0.0121 MDMin: 178 16:51:55 -1675.329174 0.0117 MDMin: 179 16:51:55 -1675.329168 0.0243 MDMin: 180 16:51:56 -1675.329166 0.0234 MDMin: 181 16:51:57 -1675.329160 0.0127 MDMin: 182 16:51:57 -1675.329159 0.0123 MDMin: 183 16:51:58 -1675.329153 0.0237 MDMin: 184 16:51:59 -1675.329151 0.0229 MDMin: 185 16:51:59 -1675.329146 0.0129 MDMin: 186 16:52:00 -1675.329144 0.0125 MDMin: 187 16:52:01 -1675.329139 0.0233 MDMin: 188 16:52:02 -1675.329138 0.0225 MDMin: 189 16:52:03 -1675.329133 0.0130 MDMin: 190 16:52:03 -1675.329132 0.0126 MDMin: 191 16:52:04 -1675.329127 0.0231 MDMin: 192 16:52:05 -1675.329126 0.0223 MDMin: 193 16:52:05 -1675.329121 0.0131 MDMin: 194 16:52:06 -1675.329120 0.0126 MDMin: 195 16:52:06 -1675.329116 0.0229 MDMin: 196 16:52:07 -1675.329115 0.0118 MDMin: 197 16:52:08 -1675.329114 0.0228 MDMin: 198 16:52:09 -1675.329112 0.0120 MDMin: 199 16:52:10 -1675.329111 0.0224 MDMin: 200 16:52:11 -1675.329109 0.0123 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1675.350690 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6706255714932468 Migration Energy: 0.6136729649847439 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:52:13 -2897.408662 2.5209 MDMin: 1 16:52:14 -2897.860494 1.5802 MDMin: 2 16:52:15 -2898.224612 0.4577 MDMin: 3 16:52:16 -2898.273972 0.2629 MDMin: 4 16:52:16 -2898.320722 0.2698 MDMin: 5 16:52:17 -2898.340832 0.1502 MDMin: 6 16:52:18 -2898.351564 0.1195 MDMin: 7 16:52:20 -2898.357014 0.1040 MDMin: 8 16:52:20 -2898.358815 0.0794 MDMin: 9 16:52:21 -2898.360419 0.0640 MDMin: 10 16:52:21 -2898.361443 0.0504 MDMin: 11 16:52:22 -2898.362241 0.0424 MDMin: 12 16:52:23 -2898.362774 0.0408 MDMin: 13 16:52:24 -2898.363463 0.0354 MDMin: 14 16:52:25 -2898.363897 0.0361 MDMin: 15 16:52:26 -2898.364289 0.0319 MDMin: 16 16:52:26 -2898.364537 0.0347 MDMin: 17 16:52:27 -2898.364945 0.0299 MDMin: 18 16:52:28 -2898.365189 0.0306 MDMin: 19 16:52:29 -2898.365433 0.0282 MDMin: 20 16:52:30 -2898.365625 0.0281 MDMin: 21 16:52:31 -2898.365819 0.0271 MDMin: 22 16:52:32 -2898.365948 0.0268 MDMin: 23 16:52:33 -2898.366110 0.0262 MDMin: 24 16:52:34 -2898.366249 0.0258 MDMin: 25 16:52:35 -2898.366330 0.0254 MDMin: 26 16:52:35 -2898.366419 0.0251 MDMin: 27 16:52:36 -2898.366536 0.0247 MDMin: 28 16:52:37 -2898.366640 0.0243 MDMin: 29 16:52:38 -2898.366700 0.0240 MDMin: 30 16:52:39 -2898.366766 0.0238 MDMin: 31 16:52:40 -2898.366853 0.0234 MDMin: 32 16:52:41 -2898.366930 0.0230 MDMin: 33 16:52:41 -2898.366976 0.0228 MDMin: 34 16:52:42 -2898.367024 0.0226 MDMin: 35 16:52:43 -2898.367089 0.0223 MDMin: 36 16:52:45 -2898.367149 0.0220 MDMin: 37 16:52:46 -2898.367185 0.0218 MDMin: 38 16:52:46 -2898.367221 0.0215 MDMin: 39 16:52:47 -2898.367272 0.0212 MDMin: 40 16:52:48 -2898.367319 0.0209 MDMin: 41 16:52:49 -2898.367348 0.0207 MDMin: 42 16:52:50 -2898.367376 0.0205 MDMin: 43 16:52:50 -2898.367416 0.0202 MDMin: 44 16:52:51 -2898.367454 0.0199 MDMin: 45 16:52:52 -2898.367478 0.0197 MDMin: 46 16:52:53 -2898.367499 0.0195 MDMin: 47 16:52:54 -2898.367530 0.0192 MDMin: 48 16:52:55 -2898.367562 0.0189 MDMin: 49 16:52:55 -2898.367582 0.0187 MDMin: 50 16:52:56 -2898.367597 0.0185 MDMin: 51 16:52:57 -2898.367621 0.0182 MDMin: 52 16:52:58 -2898.367648 0.0179 MDMin: 53 16:52:59 -2898.367665 0.0177 MDMin: 54 16:53:00 -2898.367676 0.0175 MDMin: 55 16:53:00 -2898.367694 0.0172 MDMin: 56 16:53:01 -2898.367718 0.0168 MDMin: 57 16:53:02 -2898.367733 0.0165 MDMin: 58 16:53:03 -2898.367740 0.0159 MDMin: 59 16:53:03 -2898.367754 0.0145 MDMin: 60 16:53:04 -2898.367775 0.0126 MDMin: 61 16:53:04 -2898.367792 0.0111 MDMin: 62 16:53:05 -2898.367797 0.0107 MDMin: 63 16:53:06 -2898.367805 0.0100 MDMin: 64 16:53:07 -2898.367817 0.0090 MDMin: 65 16:53:07 -2898.367787 0.0352 MDMin: 66 16:53:08 -2898.367773 0.0319 MDMin: 67 16:53:08 -2898.367747 0.0303 MDMin: 68 16:53:09 -2898.367710 0.0289 MDMin: 69 16:53:10 -2898.367686 0.0285 MDMin: 70 16:53:10 -2898.367674 0.0283 MDMin: 71 16:53:11 -2898.367644 0.0279 MDMin: 72 16:53:12 -2898.367596 0.0274 MDMin: 73 16:53:12 -2898.367539 0.0270 MDMin: 74 16:53:13 -2898.367522 0.0270 MDMin: 75 16:53:14 -2898.367513 0.0270 MDMin: 76 16:53:14 -2898.367484 0.0269 MDMin: 77 16:53:15 -2898.367444 0.0268 MDMin: 78 16:53:16 -2898.367417 0.0267 MDMin: 79 16:53:17 -2898.367407 0.0267 MDMin: 80 16:53:17 -2898.367380 0.0266 MDMin: 81 16:53:18 -2898.367336 0.0263 MDMin: 82 16:53:19 -2898.367277 0.0257 MDMin: 83 16:53:19 -2898.367229 0.0251 MDMin: 84 16:53:20 -2898.367220 0.0250 MDMin: 85 16:53:20 -2898.367194 0.0246 MDMin: 86 16:53:21 -2898.367155 0.0240 MDMin: 87 16:53:22 -2898.367106 0.0229 MDMin: 88 16:53:23 -2898.367082 0.0224 MDMin: 89 16:53:24 -2898.367076 0.0223 MDMin: 90 16:53:24 -2898.367050 0.0216 MDMin: 91 16:53:25 -2898.367029 0.0211 MDMin: 92 16:53:25 -2898.367019 0.0208 MDMin: 93 16:53:26 -2898.367004 0.0204 MDMin: 94 16:53:26 -2898.366981 0.0197 MDMin: 95 16:53:27 -2898.366961 0.0191 MDMin: 96 16:53:28 -2898.366951 0.0188 MDMin: 97 16:53:28 -2898.366938 0.0184 MDMin: 98 16:53:29 -2898.366918 0.0177 MDMin: 99 16:53:29 -2898.366899 0.0171 MDMin: 100 16:53:30 -2898.366888 0.0167 MDMin: 101 16:53:30 -2898.366877 0.0163 MDMin: 102 16:53:31 -2898.366860 0.0157 MDMin: 103 16:53:32 -2898.366841 0.0151 MDMin: 104 16:53:33 -2898.366830 0.0147 MDMin: 105 16:53:34 -2898.366820 0.0144 MDMin: 106 16:53:34 -2898.366805 0.0139 MDMin: 107 16:53:35 -2898.366786 0.0132 MDMin: 108 16:53:36 -2898.366773 0.0128 MDMin: 109 16:53:37 -2898.366766 0.0125 MDMin: 110 16:53:37 -2898.366751 0.0120 MDMin: 111 16:53:38 -2898.366731 0.0118 MDMin: 112 16:53:39 -2898.366716 0.0118 MDMin: 113 16:53:39 -2898.366710 0.0117 MDMin: 114 16:53:40 -2898.366697 0.0117 MDMin: 115 16:53:40 -2898.366648 0.0209 MDMin: 116 16:53:41 -2898.366627 0.0183 MDMin: 117 16:53:41 -2898.366590 0.0159 MDMin: 118 16:53:42 -2898.366548 0.0141 MDMin: 119 16:53:43 -2898.366531 0.0137 MDMin: 120 16:53:44 -2898.366521 0.0134 MDMin: 121 16:53:45 -2898.366495 0.0128 MDMin: 122 16:53:45 -2898.366454 0.0122 MDMin: 123 16:53:46 -2898.366402 0.0117 MDMin: 124 16:53:47 -2898.366358 0.0111 MDMin: 125 16:53:47 -2898.366352 0.0111 MDMin: 126 16:53:48 -2898.366340 0.0109 MDMin: 127 16:53:49 -2898.366319 0.0108 MDMin: 128 16:53:49 -2898.366297 0.0107 MDMin: 129 16:53:50 -2898.366288 0.0106 MDMin: 130 16:53:50 -2898.366284 0.0106 MDMin: 131 16:53:51 -2898.366272 0.0105 MDMin: 132 16:53:52 -2898.366257 0.0104 MDMin: 133 16:53:53 -2898.366248 0.0103 MDMin: 134 16:53:53 -2898.366244 0.0103 MDMin: 135 16:53:54 -2898.366234 0.0102 MDMin: 136 16:53:55 -2898.366219 0.0100 MDMin: 137 16:53:55 -2898.366198 0.0098 MDMin: 138 16:53:56 -2898.366179 0.0095 MDMin: 139 16:53:57 -2898.366171 0.0396 MDMin: 140 16:53:57 -2898.366167 0.0382 MDMin: 141 16:53:58 -2898.366155 0.0345 MDMin: 142 16:53:58 -2898.366134 0.0295 MDMin: 143 16:53:59 -2898.366109 0.0250 MDMin: 144 16:53:59 -2898.366100 0.0239 MDMin: 145 16:54:00 -2898.366097 0.0235 MDMin: 146 16:54:00 -2898.366085 0.0219 MDMin: 147 16:54:01 -2898.366072 0.0203 MDMin: 148 16:54:02 -2898.366065 0.0195 MDMin: 149 16:54:02 -2898.366060 0.0190 MDMin: 150 16:54:03 -2898.366050 0.0178 MDMin: 151 16:54:03 -2898.366037 0.0163 MDMin: 152 16:54:04 -2898.366024 0.0188 MDMin: 153 16:54:05 -2898.366021 0.0181 MDMin: 154 16:54:05 -2898.366010 0.0162 MDMin: 155 16:54:06 -2898.365995 0.0142 MDMin: 156 16:54:06 -2898.365986 0.0134 MDMin: 157 16:54:07 -2898.365983 0.0132 MDMin: 158 16:54:07 -2898.365973 0.0125 MDMin: 159 16:54:08 -2898.365959 0.0296 MDMin: 160 16:54:09 -2898.365956 0.0284 MDMin: 161 16:54:09 -2898.365949 0.0146 MDMin: 162 16:54:10 -2898.365946 0.0255 MDMin: 163 16:54:10 -2898.365942 0.0148 MDMin: 164 16:54:10 -2898.365939 0.0250 MDMin: 165 16:54:11 -2898.365936 0.0150 MDMin: 166 16:54:12 -2898.365933 0.0145 MDMin: 167 16:54:12 -2898.365924 0.0267 MDMin: 168 16:54:13 -2898.365922 0.0256 MDMin: 169 16:54:13 -2898.365915 0.0153 MDMin: 170 16:54:14 -2898.365913 0.0148 MDMin: 171 16:54:14 -2898.365906 0.0258 MDMin: 172 16:54:15 -2898.365904 0.0248 MDMin: 173 16:54:15 -2898.365897 0.0154 MDMin: 174 16:54:16 -2898.365895 0.0149 MDMin: 175 16:54:17 -2898.365888 0.0251 MDMin: 176 16:54:17 -2898.365887 0.0241 MDMin: 177 16:54:18 -2898.365881 0.0154 MDMin: 178 16:54:18 -2898.365879 0.0149 MDMin: 179 16:54:19 -2898.365873 0.0245 MDMin: 180 16:54:20 -2898.365871 0.0235 MDMin: 181 16:54:20 -2898.365866 0.0154 MDMin: 182 16:54:21 -2898.365864 0.0149 MDMin: 183 16:54:21 -2898.365859 0.0239 MDMin: 184 16:54:22 -2898.365858 0.0230 MDMin: 185 16:54:22 -2898.365853 0.0154 MDMin: 186 16:54:23 -2898.365851 0.0149 MDMin: 187 16:54:23 -2898.365847 0.0234 MDMin: 188 16:54:24 -2898.365846 0.0140 MDMin: 189 16:54:24 -2898.365844 0.0233 MDMin: 190 16:54:25 -2898.365843 0.0142 MDMin: 191 16:54:25 -2898.365841 0.0229 MDMin: 192 16:54:26 -2898.365840 0.0143 MDMin: 193 16:54:26 -2898.365839 0.0139 MDMin: 194 16:54:27 -2898.365834 0.0244 MDMin: 195 16:54:27 -2898.365833 0.0234 MDMin: 196 16:54:28 -2898.365831 0.0148 MDMin: 197 16:54:28 -2898.365830 0.0144 MDMin: 198 16:54:29 -2898.365827 0.0235 MDMin: 199 16:54:29 -2898.365826 0.0225 MDMin: 200 16:54:30 -2898.365824 0.0150 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2898.388442 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6705012340794383 Migration Energy: 0.6123895451000863 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6164240612157528, 0.6709057139109973] [5, 0.6136729649847439, 0.6706255714932468] [6, 0.6123895451000863, 0.6705012340794383] [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: [0.6164240612157528, 0.6136729649847439] Fitting Results: (array([0.61078657, 0.36079951]), 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: [0.6136729649847439, 0.6123895451000863] Fitting Results: (array([0.61062661, 0.38079491]), 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: [0.6164240612157528, 0.6136729649847439, 0.6123895451000863] Fitting Results: (array([0.61071622, 0.3658843 ]), array([1.38685977e-09]), 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: [0.6709057139109973, 0.6706255714932468] Fitting Results: (array([0.67033165, 0.03673999]), 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: [0.6706255714932468, 0.6705012340794383] Fitting Results: (array([0.67033044, 0.03689132]), 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: [0.6709057139109973, 0.6706255714932468, 0.6705012340794383] Fitting Results: (array([0.67033112, 0.03677847]), array([7.94383193e-14]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6106266056980841, 8.960964561988138e-05] Vacancy Formation Energy: [0.6703304409286026, 6.781933202804069e-07] 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" 0.6106266056980841 "source-unit" "eV" "source-std-uncert-value" 8.960964561988138e-05 } "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" 4.049998879432679 "source-unit" "angstrom" } "host-b" { "source-value" 4.049998879432679 "source-unit" "angstrom" } "host-c" { "source-value" 4.049998879432679 "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" [ "Al" ] } } { "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" 0.6703304409286026 "source-unit" "eV" "source-std-uncert-value" 6.781933202804069e-07 } "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" 4.049998879432679 "source-unit" "angstrom" } "host-b" { "source-value" 4.049998879432679 "source-unit" "angstrom" } "host-c" { "source-value" 4.049998879432679 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.43995982953722 "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" 4.049998879432679 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049998879432679 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049998879432679 "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" [ "Al" ] } } ]