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: Si Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_001 diamond [5.431978940960001] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 22:20:21 -985.083635 6.3409 MDMin: 1 22:20:21 -985.105249 2.5025 MDMin: 2 22:20:21 -985.133016 3.0043 MDMin: 3 22:20:22 -985.147919 4.0094 MDMin: 4 22:20:22 -985.154866 4.4981 MDMin: 5 22:20:22 -985.159846 2.6861 MDMin: 6 22:20:22 -985.162554 1.2143 MDMin: 7 22:20:22 -985.169840 2.7610 MDMin: 8 22:20:22 -985.172178 2.6159 MDMin: 9 22:20:22 -985.176200 2.1843 MDMin: 10 22:20:23 -985.178591 0.8815 MDMin: 11 22:20:23 -985.180642 1.5183 MDMin: 12 22:20:23 -985.182009 0.9506 MDMin: 13 22:20:23 -985.183316 1.0086 MDMin: 14 22:20:23 -985.184260 0.3625 MDMin: 15 22:20:23 -985.185015 0.3056 MDMin: 16 22:20:23 -985.185616 0.1379 MDMin: 17 22:20:24 -985.186176 0.0951 MDMin: 18 22:20:24 -985.186743 0.0996 MDMin: 19 22:20:24 -985.187245 0.0924 MDMin: 20 22:20:24 -985.187675 0.0770 MDMin: 21 22:20:24 -985.188089 0.0697 MDMin: 22 22:20:24 -985.188489 0.0709 MDMin: 23 22:20:25 -985.188824 0.0650 MDMin: 24 22:20:25 -985.189104 0.0548 MDMin: 25 22:20:25 -985.189375 0.0526 MDMin: 26 22:20:25 -985.189632 0.0505 MDMin: 27 22:20:25 -985.189839 0.0487 MDMin: 28 22:20:25 -985.190012 0.0470 MDMin: 29 22:20:25 -985.190184 0.0453 MDMin: 30 22:20:26 -985.190344 0.0436 MDMin: 31 22:20:26 -985.190469 0.0422 MDMin: 32 22:20:26 -985.190574 0.0409 MDMin: 33 22:20:26 -985.190682 0.0396 MDMin: 34 22:20:26 -985.190781 0.0398 MDMin: 35 22:20:26 -985.190856 0.0505 MDMin: 36 22:20:26 -985.190920 0.2107 MDMin: 37 22:20:26 -985.190982 1.1460 MDMin: 38 22:20:26 -985.191034 4.2551 MDMin: 39 22:20:26 -985.191078 6.9431 MDMin: 40 22:20:26 -985.191107 3.4023 MDMin: 41 22:20:26 -985.191131 0.5165 MDMin: 42 22:20:27 -985.191154 0.3814 MDMin: 43 22:20:27 -985.191222 0.3695 MDMin: 44 22:20:27 -985.191259 0.2481 MDMin: 45 22:20:27 -985.191296 0.1721 MDMin: 46 22:20:27 -985.191315 0.1015 MDMin: 47 22:20:27 -985.191336 0.0762 MDMin: 48 22:20:27 -985.191357 0.0617 MDMin: 49 22:20:27 -985.191376 0.0520 MDMin: 50 22:20:27 -985.191393 0.0292 MDMin: 51 22:20:27 -985.191410 0.0286 MDMin: 52 22:20:28 -985.191425 0.0248 MDMin: 53 22:20:28 -985.191437 0.0258 MDMin: 54 22:20:28 -985.191449 0.0252 MDMin: 55 22:20:28 -985.191460 0.0253 MDMin: 56 22:20:28 -985.191469 0.0260 MDMin: 57 22:20:28 -985.191477 0.0253 MDMin: 58 22:20:28 -985.191485 0.0253 MDMin: 59 22:20:28 -985.191493 0.0252 MDMin: 60 22:20:29 -985.191499 0.0251 MDMin: 61 22:20:29 -985.191505 0.0250 MDMin: 62 22:20:29 -985.191510 0.0249 MDMin: 63 22:20:29 -985.191515 0.0248 MDMin: 64 22:20:29 -985.191520 0.0247 MDMin: 65 22:20:29 -985.191524 0.0246 MDMin: 66 22:20:29 -985.191527 0.0245 MDMin: 67 22:20:29 -985.191531 0.0243 MDMin: 68 22:20:30 -985.191534 0.0242 MDMin: 69 22:20:30 -985.191537 0.0241 MDMin: 70 22:20:30 -985.191539 0.0240 MDMin: 71 22:20:30 -985.191541 0.0238 MDMin: 72 22:20:30 -985.191544 0.0237 MDMin: 73 22:20:30 -985.191545 0.0236 MDMin: 74 22:20:30 -985.191547 0.0234 MDMin: 75 22:20:31 -985.191549 0.0233 MDMin: 76 22:20:31 -985.191550 0.0257 MDMin: 77 22:20:31 -985.191552 0.1087 MDMin: 78 22:20:31 -985.191553 0.5849 MDMin: 79 22:20:31 -985.191554 1.8949 MDMin: 80 22:20:31 -985.191555 4.1548 MDMin: 81 22:20:32 -985.191555 5.1296 MDMin: 82 22:20:32 -985.191555 0.6679 MDMin: 83 22:20:32 -985.191555 0.2860 MDMin: 84 22:20:32 -985.191556 0.3231 MDMin: 85 22:20:32 -985.191556 0.1720 MDMin: 86 22:20:32 -985.191557 0.1317 MDMin: 87 22:20:32 -985.191557 0.0564 MDMin: 88 22:20:32 -985.191557 0.0641 MDMin: 89 22:20:32 -985.191558 0.0441 MDMin: 90 22:20:33 -985.191558 0.0409 MDMin: 91 22:20:33 -985.191559 0.0419 MDMin: 92 22:20:33 -985.191559 0.0633 MDMin: 93 22:20:33 -985.191560 0.3111 MDMin: 94 22:20:33 -985.191560 0.9652 MDMin: 95 22:20:33 -985.191560 2.6054 MDMin: 96 22:20:33 -985.191561 4.1499 MDMin: 97 22:20:33 -985.191561 3.2602 MDMin: 98 22:20:33 -985.191561 0.5607 MDMin: 99 22:20:33 -985.191561 0.3915 MDMin: 100 22:20:33 -985.191562 0.3680 MDMin: 101 22:20:34 -985.191562 0.1969 MDMin: 102 22:20:34 -985.191563 0.1610 MDMin: 103 22:20:34 -985.191563 0.0620 MDMin: 104 22:20:34 -985.191563 0.0732 MDMin: 105 22:20:34 -985.191563 0.0226 MDMin: 106 22:20:34 -985.191564 0.0224 MDMin: 107 22:20:34 -985.191564 0.0229 MDMin: 108 22:20:34 -985.191564 0.0231 MDMin: 109 22:20:35 -985.191565 0.0231 MDMin: 110 22:20:35 -985.191565 0.0231 MDMin: 111 22:20:35 -985.191565 0.0231 MDMin: 112 22:20:35 -985.191566 0.0230 MDMin: 113 22:20:35 -985.191566 0.0229 MDMin: 114 22:20:35 -985.191566 0.0228 MDMin: 115 22:20:35 -985.191566 0.0226 MDMin: 116 22:20:35 -985.191567 0.0225 MDMin: 117 22:20:36 -985.191567 0.0224 MDMin: 118 22:20:36 -985.191567 0.0222 MDMin: 119 22:20:36 -985.191567 0.0221 MDMin: 120 22:20:36 -985.191567 0.0220 MDMin: 121 22:20:36 -985.191568 0.0331 MDMin: 122 22:20:36 -985.191568 0.0405 MDMin: 123 22:20:36 -985.191568 0.0409 MDMin: 124 22:20:36 -985.191568 0.0459 MDMin: 125 22:20:37 -985.191568 0.1219 MDMin: 126 22:20:37 -985.191569 0.5179 MDMin: 127 22:20:37 -985.191569 1.6035 MDMin: 128 22:20:37 -985.191569 2.7631 MDMin: 129 22:20:37 -985.191569 2.9209 MDMin: 130 22:20:37 -985.191569 1.8149 MDMin: 131 22:20:37 -985.191569 1.0878 MDMin: 132 22:20:37 -985.191569 0.6334 MDMin: 133 22:20:38 -985.191569 0.2816 MDMin: 134 22:20:38 -985.191569 0.1765 MDMin: 135 22:20:38 -985.191569 0.0829 MDMin: 136 22:20:38 -985.191570 0.0910 MDMin: 137 22:20:38 -985.191570 0.0453 MDMin: 138 22:20:38 -985.191570 0.0520 MDMin: 139 22:20:38 -985.191570 0.2174 MDMin: 140 22:20:38 -985.191570 0.6250 MDMin: 141 22:20:38 -985.191570 1.2294 MDMin: 142 22:20:38 -985.191570 1.5867 MDMin: 143 22:20:38 -985.191570 1.0544 MDMin: 144 22:20:38 -985.191570 0.8894 MDMin: 145 22:20:39 -985.191570 1.2733 MDMin: 146 22:20:39 -985.191570 0.6995 MDMin: 147 22:20:39 -985.191570 0.1109 MDMin: 148 22:20:39 -985.191570 0.0516 MDMin: 149 22:20:39 -985.191570 0.0585 MDMin: 150 22:20:39 -985.191570 0.0473 MDMin: 151 22:20:39 -985.191570 0.0415 MDMin: 152 22:20:39 -985.191571 0.0702 MDMin: 153 22:20:40 -985.191571 0.3048 MDMin: 154 22:20:40 -985.191571 0.8853 MDMin: 155 22:20:40 -985.191571 1.8757 MDMin: 156 22:20:40 -985.191571 2.5315 MDMin: 157 22:20:40 -985.191571 1.7889 MDMin: 158 22:20:40 -985.191571 0.6052 MDMin: 159 22:20:40 -985.191571 0.1832 MDMin: 160 22:20:40 -985.191571 0.2003 MDMin: 161 22:20:41 -985.191571 0.8079 MDMin: 162 22:20:41 -985.191571 1.6733 MDMin: 163 22:20:41 -985.191571 2.5366 MDMin: 164 22:20:41 -985.191571 2.4162 MDMin: 165 22:20:41 -985.191571 0.3701 MDMin: 166 22:20:41 -985.191571 0.1490 MDMin: 167 22:20:41 -985.191571 0.1493 MDMin: 168 22:20:42 -985.191571 0.0786 MDMin: 169 22:20:42 -985.191571 0.2099 MDMin: 170 22:20:42 -985.191571 0.8426 MDMin: 171 22:20:42 -985.191571 1.7338 MDMin: 172 22:20:42 -985.191571 2.5315 MDMin: 173 22:20:42 -985.191571 2.2316 MDMin: 174 22:20:42 -985.191571 0.3352 MDMin: 175 22:20:42 -985.191571 0.1549 MDMin: 176 22:20:42 -985.191571 0.1337 MDMin: 177 22:20:42 -985.191571 0.0692 MDMin: 178 22:20:42 -985.191571 0.0728 MDMin: 179 22:20:42 -985.191571 0.0467 MDMin: 180 22:20:43 -985.191571 0.0288 MDMin: 181 22:20:43 -985.191571 0.0231 MDMin: 182 22:20:43 -985.191571 0.0208 MDMin: 183 22:20:43 -985.191571 0.0211 MDMin: 184 22:20:43 -985.191571 0.0317 MDMin: 185 22:20:43 -985.191571 0.0397 MDMin: 186 22:20:43 -985.191571 0.0751 MDMin: 187 22:20:43 -985.191571 0.3250 MDMin: 188 22:20:43 -985.191571 1.1075 MDMin: 189 22:20:43 -985.191572 2.0551 MDMin: 190 22:20:43 -985.191572 2.6260 MDMin: 191 22:20:43 -985.191572 1.8183 MDMin: 192 22:20:43 -985.191572 0.4073 MDMin: 193 22:20:43 -985.191572 0.5069 MDMin: 194 22:20:43 -985.191572 1.0980 MDMin: 195 22:20:44 -985.191572 1.6726 MDMin: 196 22:20:44 -985.191572 1.5816 MDMin: 197 22:20:44 -985.191572 0.6788 MDMin: 198 22:20:44 -985.191572 0.1567 MDMin: 199 22:20:44 -985.191572 0.1014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 984.276148 Iterations: 18 Function evaluations: 36 Formation Energy: 3.70694931209 Migration Energy: 7.4078858745 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:20:47 -2355.485048 6.3210 MDMin: 1 22:20:48 -2355.506710 2.5149 MDMin: 2 22:20:48 -2355.534660 3.0073 MDMin: 3 22:20:48 -2355.549259 3.1253 MDMin: 4 22:20:49 -2355.556490 4.5875 MDMin: 5 22:20:49 -2355.561610 2.9132 MDMin: 6 22:20:49 -2355.564439 1.4404 MDMin: 7 22:20:50 -2355.572281 2.9205 MDMin: 8 22:20:50 -2355.574580 2.5573 MDMin: 9 22:20:50 -2355.578925 2.1263 MDMin: 10 22:20:51 -2355.580547 0.8261 MDMin: 11 22:20:51 -2355.583190 1.4419 MDMin: 12 22:20:51 -2355.584225 0.5923 MDMin: 13 22:20:51 -2355.585885 0.9906 MDMin: 14 22:20:52 -2355.586993 0.8177 MDMin: 15 22:20:52 -2355.587950 0.9218 MDMin: 16 22:20:52 -2355.588700 0.9679 MDMin: 17 22:20:52 -2355.589316 0.9432 MDMin: 18 22:20:52 -2355.589900 0.8349 MDMin: 19 22:20:53 -2355.590433 0.6997 MDMin: 20 22:20:53 -2355.590881 0.6554 MDMin: 21 22:20:53 -2355.591261 0.4609 MDMin: 22 22:20:53 -2355.591567 0.3200 MDMin: 23 22:20:54 -2355.591821 0.3950 MDMin: 24 22:20:54 -2355.592079 0.4367 MDMin: 25 22:20:54 -2355.592321 0.4255 MDMin: 26 22:20:55 -2355.592505 1.3577 MDMin: 27 22:20:55 -2355.592646 3.8422 MDMin: 28 22:20:55 -2355.592748 6.0102 MDMin: 29 22:20:55 -2355.592825 3.4494 MDMin: 30 22:20:56 -2355.592888 0.4552 MDMin: 31 22:20:56 -2355.593011 0.3085 MDMin: 32 22:20:56 -2355.593167 0.5588 MDMin: 33 22:20:56 -2355.593270 0.3179 MDMin: 34 22:20:56 -2355.593334 0.1865 MDMin: 35 22:20:57 -2355.593420 0.1765 MDMin: 36 22:20:57 -2355.593511 0.1681 MDMin: 37 22:20:57 -2355.593566 0.1603 MDMin: 38 22:20:57 -2355.593604 0.1537 MDMin: 39 22:20:58 -2355.593664 0.1415 MDMin: 40 22:20:58 -2355.593728 0.1266 MDMin: 41 22:20:58 -2355.593760 0.1184 MDMin: 42 22:20:58 -2355.593783 0.1125 MDMin: 43 22:20:58 -2355.593825 0.1006 MDMin: 44 22:20:59 -2355.593876 0.0855 MDMin: 45 22:20:59 -2355.593899 0.0784 MDMin: 46 22:20:59 -2355.593909 0.0752 MDMin: 47 22:20:59 -2355.593939 0.0655 MDMin: 48 22:20:59 -2355.593977 0.0525 MDMin: 49 22:20:59 -2355.593996 0.0589 MDMin: 50 22:21:00 -2355.594002 0.0440 MDMin: 51 22:21:00 -2355.594020 0.0374 MDMin: 52 22:21:00 -2355.594038 0.0419 MDMin: 53 22:21:00 -2355.594045 0.0302 MDMin: 54 22:21:01 -2355.594049 0.0363 MDMin: 55 22:21:01 -2355.594059 0.0447 MDMin: 56 22:21:01 -2355.594073 0.0393 MDMin: 57 22:21:01 -2355.594087 0.0463 MDMin: 58 22:21:01 -2355.594091 0.0382 MDMin: 59 22:21:02 -2355.594093 0.0414 MDMin: 60 22:21:02 -2355.594098 0.1732 MDMin: 61 22:21:02 -2355.594101 1.1847 MDMin: 62 22:21:02 -2355.594103 3.1094 MDMin: 63 22:21:03 -2355.594105 4.8871 MDMin: 64 22:21:03 -2355.594106 4.2707 MDMin: 65 22:21:03 -2355.594107 0.6914 MDMin: 66 22:21:03 -2355.594108 0.4012 MDMin: 67 22:21:04 -2355.594111 0.4398 MDMin: 68 22:21:04 -2355.594112 0.2125 MDMin: 69 22:21:04 -2355.594115 0.1398 MDMin: 70 22:21:04 -2355.594116 0.1589 MDMin: 71 22:21:05 -2355.594118 1.1388 MDMin: 72 22:21:05 -2355.594119 3.8570 MDMin: 73 22:21:05 -2355.594120 6.4819 MDMin: 74 22:21:05 -2355.594120 3.8032 MDMin: 75 22:21:05 -2355.594120 0.5045 MDMin: 76 22:21:06 -2355.594120 0.3585 MDMin: 77 22:21:06 -2355.594120 0.3333 MDMin: 78 22:21:06 -2355.594120 0.1335 MDMin: 79 22:21:06 -2355.594120 0.1013 MDMin: 80 22:21:06 -2355.594121 0.0239 MDMin: 81 22:21:07 -2355.594121 0.0236 MDMin: 82 22:21:07 -2355.594122 0.0234 MDMin: 83 22:21:07 -2355.594122 0.0233 MDMin: 84 22:21:07 -2355.594123 0.0231 MDMin: 85 22:21:07 -2355.594123 0.0229 MDMin: 86 22:21:08 -2355.594124 0.0228 MDMin: 87 22:21:08 -2355.594124 0.0226 MDMin: 88 22:21:08 -2355.594125 0.0225 MDMin: 89 22:21:08 -2355.594125 0.0223 MDMin: 90 22:21:08 -2355.594126 0.0222 MDMin: 91 22:21:09 -2355.594126 0.0220 MDMin: 92 22:21:09 -2355.594127 0.0219 MDMin: 93 22:21:09 -2355.594127 0.0281 MDMin: 94 22:21:09 -2355.594128 0.0408 MDMin: 95 22:21:09 -2355.594128 0.0406 MDMin: 96 22:21:10 -2355.594129 0.0472 MDMin: 97 22:21:10 -2355.594129 0.1941 MDMin: 98 22:21:10 -2355.594130 0.9489 MDMin: 99 22:21:10 -2355.594130 2.1137 MDMin: 100 22:21:11 -2355.594130 3.3037 MDMin: 101 22:21:11 -2355.594130 2.9899 MDMin: 102 22:21:11 -2355.594131 0.3126 MDMin: 103 22:21:11 -2355.594131 0.2156 MDMin: 104 22:21:11 -2355.594131 0.2052 MDMin: 105 22:21:12 -2355.594132 0.1066 MDMin: 106 22:21:12 -2355.594132 0.0668 MDMin: 107 22:21:12 -2355.594132 0.0321 MDMin: 108 22:21:12 -2355.594133 0.0245 MDMin: 109 22:21:12 -2355.594133 0.0223 MDMin: 110 22:21:12 -2355.594134 0.0221 MDMin: 111 22:21:13 -2355.594134 0.0223 MDMin: 112 22:21:13 -2355.594134 0.0221 MDMin: 113 22:21:13 -2355.594135 0.0220 MDMin: 114 22:21:13 -2355.594135 0.0218 MDMin: 115 22:21:13 -2355.594135 0.0396 MDMin: 116 22:21:14 -2355.594135 0.0396 MDMin: 117 22:21:14 -2355.594136 0.0415 MDMin: 118 22:21:14 -2355.594136 0.0681 MDMin: 119 22:21:15 -2355.594136 0.3503 MDMin: 120 22:21:15 -2355.594136 1.5013 MDMin: 121 22:21:15 -2355.594136 2.9842 MDMin: 122 22:21:15 -2355.594137 3.6569 MDMin: 123 22:21:15 -2355.594137 1.6882 MDMin: 124 22:21:16 -2355.594137 0.2330 MDMin: 125 22:21:16 -2355.594137 0.1323 MDMin: 126 22:21:16 -2355.594137 0.1165 MDMin: 127 22:21:16 -2355.594137 0.0525 MDMin: 128 22:21:16 -2355.594137 0.0399 MDMin: 129 22:21:17 -2355.594138 0.0316 MDMin: 130 22:21:17 -2355.594138 0.0183 MDMin: 131 22:21:17 -2355.594138 0.0203 MDMin: 132 22:21:17 -2355.594138 0.0216 MDMin: 133 22:21:18 -2355.594138 0.0220 MDMin: 134 22:21:18 -2355.594138 0.0222 MDMin: 135 22:21:18 -2355.594138 0.0222 MDMin: 136 22:21:19 -2355.594138 0.0222 MDMin: 137 22:21:19 -2355.594138 0.0221 MDMin: 138 22:21:19 -2355.594139 0.0220 MDMin: 139 22:21:20 -2355.594139 0.0219 MDMin: 140 22:21:20 -2355.594139 0.0373 MDMin: 141 22:21:20 -2355.594139 0.0394 MDMin: 142 22:21:21 -2355.594139 0.0410 MDMin: 143 22:21:21 -2355.594139 0.0702 MDMin: 144 22:21:21 -2355.594139 0.3472 MDMin: 145 22:21:21 -2355.594139 1.4312 MDMin: 146 22:21:21 -2355.594139 2.7994 MDMin: 147 22:21:22 -2355.594139 3.4243 MDMin: 148 22:21:22 -2355.594139 1.6709 MDMin: 149 22:21:22 -2355.594139 0.2081 MDMin: 150 22:21:23 -2355.594139 0.1079 MDMin: 151 22:21:23 -2355.594140 0.1140 MDMin: 152 22:21:23 -2355.594140 0.0411 MDMin: 153 22:21:23 -2355.594140 0.0340 MDMin: 154 22:21:24 -2355.594140 0.0273 MDMin: 155 22:21:24 -2355.594140 0.0236 MDMin: 156 22:21:24 -2355.594140 0.0974 MDMin: 157 22:21:24 -2355.594140 0.5468 MDMin: 158 22:21:25 -2355.594140 1.2167 MDMin: 159 22:21:25 -2355.594140 2.0876 MDMin: 160 22:21:25 -2355.594140 2.4559 MDMin: 161 22:21:25 -2355.594140 1.0141 MDMin: 162 22:21:26 -2355.594140 0.1962 MDMin: 163 22:21:26 -2355.594140 0.1354 MDMin: 164 22:21:26 -2355.594140 0.1074 MDMin: 165 22:21:27 -2355.594140 0.0454 MDMin: 166 22:21:27 -2355.594140 0.0502 MDMin: 167 22:21:27 -2355.594140 0.0407 MDMin: 168 22:21:28 -2355.594140 0.0416 MDMin: 169 22:21:28 -2355.594140 0.1120 MDMin: 170 22:21:28 -2355.594140 0.4857 MDMin: 171 22:21:29 -2355.594140 1.7875 MDMin: 172 22:21:29 -2355.594140 3.3528 MDMin: 173 22:21:29 -2355.594140 3.7020 MDMin: 174 22:21:29 -2355.594140 1.3288 MDMin: 175 22:21:30 -2355.594140 0.2881 MDMin: 176 22:21:30 -2355.594140 0.1787 MDMin: 177 22:21:30 -2355.594140 0.0994 MDMin: 178 22:21:30 -2355.594140 0.0707 MDMin: 179 22:21:31 -2355.594140 0.0265 MDMin: 180 22:21:31 -2355.594140 0.0390 MDMin: 181 22:21:31 -2355.594140 0.1544 MDMin: 182 22:21:32 -2355.594140 0.6957 MDMin: 183 22:21:32 -2355.594140 1.4760 MDMin: 184 22:21:32 -2355.594140 2.3463 MDMin: 185 22:21:32 -2355.594140 2.4547 MDMin: 186 22:21:32 -2355.594140 0.6536 MDMin: 187 22:21:33 -2355.594140 0.1254 MDMin: 188 22:21:33 -2355.594140 0.0866 MDMin: 189 22:21:33 -2355.594140 0.0384 MDMin: 190 22:21:34 -2355.594140 0.0327 MDMin: 191 22:21:34 -2355.594140 0.0223 MDMin: 192 22:21:34 -2355.594140 0.0221 MDMin: 193 22:21:34 -2355.594140 0.0220 MDMin: 194 22:21:35 -2355.594140 0.0218 MDMin: 195 22:21:35 -2355.594140 0.0318 MDMin: 196 22:21:35 -2355.594140 0.0395 MDMin: 197 22:21:36 -2355.594140 0.0413 MDMin: 198 22:21:36 -2355.594140 0.1351 MDMin: 199 22:21:36 -2355.594140 0.5049 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2354.685392 Iterations: 18 Function evaluations: 36 Formation Energy: 3.70517487024 Migration Energy: 7.39916557887 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:21:41 -4614.791680 6.3120 MDMin: 1 22:21:41 -4614.813371 2.5155 MDMin: 2 22:21:42 -4614.841351 3.0056 MDMin: 3 22:21:42 -4614.855960 3.1186 MDMin: 4 22:21:43 -4614.863223 4.5808 MDMin: 5 22:21:43 -4614.868404 3.0660 MDMin: 6 22:21:44 -4614.871253 1.4566 MDMin: 7 22:21:44 -4614.879127 2.9094 MDMin: 8 22:21:45 -4614.881414 2.5464 MDMin: 9 22:21:45 -4614.885820 1.9691 MDMin: 10 22:21:46 -4614.887404 0.4540 MDMin: 11 22:21:46 -4614.889953 0.9405 MDMin: 12 22:21:47 -4614.891011 0.3889 MDMin: 13 22:21:47 -4614.892306 0.5915 MDMin: 14 22:21:48 -4614.893455 0.7667 MDMin: 15 22:21:48 -4614.894363 0.8880 MDMin: 16 22:21:49 -4614.895172 0.9693 MDMin: 17 22:21:49 -4614.895929 0.9852 MDMin: 18 22:21:49 -4614.896606 0.9036 MDMin: 19 22:21:50 -4614.897185 0.7837 MDMin: 20 22:21:50 -4614.897678 0.5953 MDMin: 21 22:21:51 -4614.898096 0.7363 MDMin: 22 22:21:51 -4614.898434 3.8145 MDMin: 23 22:21:51 -4614.898680 7.3114 MDMin: 24 22:21:52 -4614.898844 5.1286 MDMin: 25 22:21:52 -4614.898969 0.7412 MDMin: 26 22:21:53 -4614.899090 0.5385 MDMin: 27 22:21:53 -4614.899426 0.5484 MDMin: 28 22:21:54 -4614.899714 0.4541 MDMin: 29 22:21:54 -4614.899874 0.3748 MDMin: 30 22:21:55 -4614.899993 0.2419 MDMin: 31 22:21:55 -4614.900131 0.1784 MDMin: 32 22:21:55 -4614.900258 0.1760 MDMin: 33 22:21:56 -4614.900347 0.1140 MDMin: 34 22:21:56 -4614.900432 0.0782 MDMin: 35 22:21:56 -4614.900531 0.0832 MDMin: 36 22:21:57 -4614.900611 0.0861 MDMin: 37 22:21:57 -4614.900663 0.0331 MDMin: 38 22:21:58 -4614.900725 0.0322 MDMin: 39 22:21:58 -4614.900791 0.0483 MDMin: 40 22:21:58 -4614.900835 0.0469 MDMin: 41 22:21:59 -4614.900867 0.0298 MDMin: 42 22:21:59 -4614.900911 0.0325 MDMin: 43 22:22:00 -4614.900958 0.0532 MDMin: 44 22:22:00 -4614.900988 0.0423 MDMin: 45 22:22:01 -4614.901011 0.0270 MDMin: 46 22:22:01 -4614.901047 0.0262 MDMin: 47 22:22:02 -4614.901084 0.0471 MDMin: 48 22:22:02 -4614.901107 0.0360 MDMin: 49 22:22:03 -4614.901122 0.0249 MDMin: 50 22:22:03 -4614.901150 0.0248 MDMin: 51 22:22:03 -4614.901182 0.0412 MDMin: 52 22:22:04 -4614.901198 0.0337 MDMin: 53 22:22:04 -4614.901208 0.0246 MDMin: 54 22:22:04 -4614.901230 0.0245 MDMin: 55 22:22:05 -4614.901258 0.0317 MDMin: 56 22:22:05 -4614.901273 0.0405 MDMin: 57 22:22:06 -4614.901279 0.0242 MDMin: 58 22:22:06 -4614.901295 0.0240 MDMin: 59 22:22:06 -4614.901319 0.0238 MDMin: 60 22:22:07 -4614.901341 0.0382 MDMin: 61 22:22:07 -4614.901346 0.0245 MDMin: 62 22:22:08 -4614.901350 0.0233 MDMin: 63 22:22:08 -4614.901359 0.0231 MDMin: 64 22:22:08 -4614.901373 0.0228 MDMin: 65 22:22:09 -4614.901387 0.0272 MDMin: 66 22:22:09 -4614.901391 0.0357 MDMin: 67 22:22:09 -4614.901393 0.0391 MDMin: 68 22:22:10 -4614.901398 0.0449 MDMin: 69 22:22:10 -4614.901404 0.0418 MDMin: 70 22:22:11 -4614.901410 0.0432 MDMin: 71 22:22:11 -4614.901412 0.0526 MDMin: 72 22:22:11 -4614.901413 0.1494 MDMin: 73 22:22:12 -4614.901415 0.8521 MDMin: 74 22:22:12 -4614.901417 2.7434 MDMin: 75 22:22:12 -4614.901418 5.0019 MDMin: 76 22:22:13 -4614.901419 3.9386 MDMin: 77 22:22:13 -4614.901419 0.5045 MDMin: 78 22:22:14 -4614.901420 0.3546 MDMin: 79 22:22:14 -4614.901421 0.3126 MDMin: 80 22:22:14 -4614.901422 0.1144 MDMin: 81 22:22:14 -4614.901423 0.9450 MDMin: 82 22:22:15 -4614.901424 3.7134 MDMin: 83 22:22:15 -4614.901425 6.5456 MDMin: 84 22:22:15 -4614.901425 4.4270 MDMin: 85 22:22:16 -4614.901426 0.6530 MDMin: 86 22:22:16 -4614.901426 0.4729 MDMin: 87 22:22:17 -4614.901427 0.4605 MDMin: 88 22:22:17 -4614.901428 0.2785 MDMin: 89 22:22:17 -4614.901429 0.1848 MDMin: 90 22:22:18 -4614.901430 0.0662 MDMin: 91 22:22:18 -4614.901431 0.0540 MDMin: 92 22:22:18 -4614.901431 0.0258 MDMin: 93 22:22:19 -4614.901433 0.0274 MDMin: 94 22:22:19 -4614.901433 0.0278 MDMin: 95 22:22:20 -4614.901434 0.0278 MDMin: 96 22:22:20 -4614.901435 0.0278 MDMin: 97 22:22:20 -4614.901435 0.0276 MDMin: 98 22:22:21 -4614.901436 0.0275 MDMin: 99 22:22:21 -4614.901437 0.0273 MDMin: 100 22:22:21 -4614.901437 0.0271 MDMin: 101 22:22:22 -4614.901438 0.0269 MDMin: 102 22:22:22 -4614.901438 0.0267 MDMin: 103 22:22:23 -4614.901439 0.0266 MDMin: 104 22:22:23 -4614.901439 0.0264 MDMin: 105 22:22:23 -4614.901440 0.0261 MDMin: 106 22:22:24 -4614.901440 0.0260 MDMin: 107 22:22:24 -4614.901440 0.0258 MDMin: 108 22:22:24 -4614.901441 0.0256 MDMin: 109 22:22:25 -4614.901441 0.0254 MDMin: 110 22:22:25 -4614.901442 0.0253 MDMin: 111 22:22:25 -4614.901442 0.0252 MDMin: 112 22:22:26 -4614.901442 0.0250 MDMin: 113 22:22:26 -4614.901443 0.0248 MDMin: 114 22:22:26 -4614.901443 0.0246 MDMin: 115 22:22:26 -4614.901443 0.0245 MDMin: 116 22:22:27 -4614.901443 0.0243 MDMin: 117 22:22:27 -4614.901444 0.0241 MDMin: 118 22:22:27 -4614.901444 0.0240 MDMin: 119 22:22:28 -4614.901444 0.0239 MDMin: 120 22:22:28 -4614.901444 0.0237 MDMin: 121 22:22:28 -4614.901445 0.0235 MDMin: 122 22:22:28 -4614.901445 0.0234 MDMin: 123 22:22:29 -4614.901445 0.0233 MDMin: 124 22:22:29 -4614.901445 0.0231 MDMin: 125 22:22:29 -4614.901446 0.0230 MDMin: 126 22:22:29 -4614.901446 0.0228 MDMin: 127 22:22:30 -4614.901446 0.0227 MDMin: 128 22:22:30 -4614.901446 0.0226 MDMin: 129 22:22:30 -4614.901446 0.0436 MDMin: 130 22:22:31 -4614.901446 0.2060 MDMin: 131 22:22:31 -4614.901447 0.5412 MDMin: 132 22:22:31 -4614.901447 1.1903 MDMin: 133 22:22:31 -4614.901447 1.8787 MDMin: 134 22:22:32 -4614.901447 2.1149 MDMin: 135 22:22:32 -4614.901447 1.4215 MDMin: 136 22:22:32 -4614.901447 0.8143 MDMin: 137 22:22:33 -4614.901447 1.6939 MDMin: 138 22:22:33 -4614.901447 2.4930 MDMin: 139 22:22:33 -4614.901447 2.2667 MDMin: 140 22:22:33 -4614.901447 1.0350 MDMin: 141 22:22:34 -4614.901447 0.1726 MDMin: 142 22:22:34 -4614.901447 0.1137 MDMin: 143 22:22:34 -4614.901447 0.1302 MDMin: 144 22:22:35 -4614.901447 0.0512 MDMin: 145 22:22:35 -4614.901447 0.0371 MDMin: 146 22:22:35 -4614.901447 0.0342 MDMin: 147 22:22:36 -4614.901447 0.0189 MDMin: 148 22:22:36 -4614.901448 0.0202 MDMin: 149 22:22:36 -4614.901448 0.0322 MDMin: 150 22:22:37 -4614.901448 0.0566 MDMin: 151 22:22:37 -4614.901448 0.2451 MDMin: 152 22:22:37 -4614.901448 0.7606 MDMin: 153 22:22:38 -4614.901448 1.4735 MDMin: 154 22:22:38 -4614.901448 1.7701 MDMin: 155 22:22:38 -4614.901448 0.8469 MDMin: 156 22:22:39 -4614.901448 0.2072 MDMin: 157 22:22:39 -4614.901448 0.5098 MDMin: 158 22:22:40 -4614.901448 1.1606 MDMin: 159 22:22:40 -4614.901448 1.9100 MDMin: 160 22:22:41 -4614.901448 2.1752 MDMin: 161 22:22:41 -4614.901448 0.9472 MDMin: 162 22:22:41 -4614.901448 0.4163 MDMin: 163 22:22:41 -4614.901448 0.4729 MDMin: 164 22:22:42 -4614.901448 0.7911 MDMin: 165 22:22:42 -4614.901448 1.3629 MDMin: 166 22:22:42 -4614.901448 1.8013 MDMin: 167 22:22:43 -4614.901448 1.5210 MDMin: 168 22:22:43 -4614.901448 0.9519 MDMin: 169 22:22:43 -4614.901448 0.2658 MDMin: 170 22:22:44 -4614.901448 0.2527 MDMin: 171 22:22:44 -4614.901448 0.2928 MDMin: 172 22:22:44 -4614.901448 0.2571 MDMin: 173 22:22:45 -4614.901448 0.4672 MDMin: 174 22:22:45 -4614.901448 0.4642 MDMin: 175 22:22:45 -4614.901448 0.3752 MDMin: 176 22:22:45 -4614.901448 0.3054 MDMin: 177 22:22:46 -4614.901448 0.2424 MDMin: 178 22:22:46 -4614.901449 0.2797 MDMin: 179 22:22:46 -4614.901449 0.4318 MDMin: 180 22:22:47 -4614.901449 0.8812 MDMin: 181 22:22:47 -4614.901449 1.4864 MDMin: 182 22:22:47 -4614.901449 2.0295 MDMin: 183 22:22:48 -4614.901449 1.9106 MDMin: 184 22:22:48 -4614.901449 0.5851 MDMin: 185 22:22:49 -4614.901449 0.3793 MDMin: 186 22:22:49 -4614.901449 0.1964 MDMin: 187 22:22:49 -4614.901449 0.2796 MDMin: 188 22:22:50 -4614.901449 0.8074 MDMin: 189 22:22:50 -4614.901449 1.5946 MDMin: 190 22:22:51 -4614.901449 2.2357 MDMin: 191 22:22:51 -4614.901449 1.9944 MDMin: 192 22:22:52 -4614.901449 1.2519 MDMin: 193 22:22:52 -4614.901449 1.0391 MDMin: 194 22:22:53 -4614.901449 0.6286 MDMin: 195 22:22:53 -4614.901449 0.3863 MDMin: 196 22:22:53 -4614.901449 1.0463 MDMin: 197 22:22:54 -4614.901449 1.5360 MDMin: 198 22:22:54 -4614.901449 1.4388 MDMin: 199 22:22:54 -4614.901449 1.4701 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4613.986894 Iterations: 18 Function evaluations: 36 Formation Energy: 3.70460003772 Migration Energy: 7.40428403539 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 7.407885874501517, 3.70694931209448] [4, 7.399165578870907, 3.7051748702388068] [5, 7.404284035387718, 3.704600037716773] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [7.407885874501517, 7.399165578870907] Fitting Results: (array([7.39280212, 0.40726137]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [7.399165578870907, 7.404284035387718] Fitting Results: (array([ 7.40965422, -0.67127299]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [7.407885874501517, 7.399165578870907, 7.404284035387718] Fitting Results: (array([7.40002695, 0.18553037]), array([2.28034012e-05]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.70694931209448, 3.7051748702388068] Fitting Results: (array([3.70388001, 0.08287123]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.7051748702388068, 3.704600037716773] Fitting Results: (array([3.70399693, 0.07538787]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.70694931209448, 3.7051748702388068, 3.704600037716773] Fitting Results: (array([3.70393014, 0.08133276]), array([1.09780394e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [7.409654219274205, 0.009627286071830886] Vacancy Formation Energy: [3.703996934742834, 6.77219333432949e-05] FIRE Uncertainty: 1.11462040877e-05 [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" 7.409654219274205 "source-unit" "eV" "source-std-uncert-value" 0.009627286071830886 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.703996934742834 "source-unit" "eV" "source-std-uncert-value" 6.77219333432949e-05 } "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" [ "diamond" ] } "host-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "host-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.037804025987406 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431978940960001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431978940960001 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]