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 Three_Body_Stillinger_Weber_Balamane_Si__MO_113686039439_002 diamond [5.43094974756] 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 22:52:55 -989.454207 2.5704 MDMin: 1 22:52:56 -990.020654 2.0217 MDMin: 2 22:52:56 -990.417658 0.8782 MDMin: 3 22:52:56 -990.513312 0.7134 MDMin: 4 22:52:56 -990.558301 0.6240 MDMin: 5 22:52:56 -990.570398 0.6964 MDMin: 6 22:52:56 -990.577177 0.7218 MDMin: 7 22:52:56 -990.576156 1.4699 MDMin: 8 22:52:57 -990.586566 1.7987 MDMin: 9 22:52:57 -990.590281 1.5431 MDMin: 10 22:52:57 -990.591852 1.5275 MDMin: 11 22:52:57 -990.594389 1.6396 MDMin: 12 22:52:57 -990.597080 0.9069 MDMin: 13 22:52:58 -990.598785 0.4556 MDMin: 14 22:52:58 -990.599625 0.2746 MDMin: 15 22:52:58 -990.600365 0.3463 MDMin: 16 22:52:58 -990.600961 0.3110 MDMin: 17 22:52:58 -990.601397 0.3476 MDMin: 18 22:52:58 -990.601844 0.4003 MDMin: 19 22:52:59 -990.602302 0.4706 MDMin: 20 22:52:59 -990.602659 0.7544 MDMin: 21 22:52:59 -990.602817 0.7606 MDMin: 22 22:52:59 -990.602877 0.9364 MDMin: 23 22:52:59 -990.603620 0.8612 MDMin: 24 22:52:59 -990.603958 0.6979 MDMin: 25 22:52:59 -990.604218 0.4566 MDMin: 26 22:53:00 -990.604484 0.5491 MDMin: 27 22:53:00 -990.604577 0.6396 MDMin: 28 22:53:00 -990.604539 0.9599 MDMin: 29 22:53:00 -990.604457 1.5973 MDMin: 30 22:53:00 -990.604287 2.2958 MDMin: 31 22:53:00 -990.603975 0.8671 MDMin: 32 22:53:01 -990.603994 0.8290 MDMin: 33 22:53:01 -990.603804 0.7549 MDMin: 34 22:53:01 -990.603393 0.6136 MDMin: 35 22:53:01 -990.602918 0.4967 MDMin: 36 22:53:01 -990.603140 0.4510 MDMin: 37 22:53:01 -990.601882 1.3545 MDMin: 38 22:53:01 -990.600183 1.5563 MDMin: 39 22:53:02 -990.597072 1.7929 MDMin: 40 22:53:02 -990.593187 1.2707 MDMin: 41 22:53:02 -990.587358 0.6313 MDMin: 42 22:53:02 -990.590657 0.8160 MDMin: 43 22:53:02 -990.588602 0.4915 MDMin: 44 22:53:02 -990.587307 0.3629 MDMin: 45 22:53:02 -990.586280 0.2867 MDMin: 46 22:53:02 -990.584501 0.2286 MDMin: 47 22:53:03 -990.582381 0.1997 MDMin: 48 22:53:03 -990.581329 0.1830 MDMin: 49 22:53:03 -990.580417 0.1686 MDMin: 50 22:53:03 -990.578652 0.1403 MDMin: 51 22:53:03 -990.576429 0.1463 MDMin: 52 22:53:03 -990.575313 0.1523 MDMin: 53 22:53:04 -990.574696 0.1578 MDMin: 54 22:53:04 -990.573264 0.1707 MDMin: 55 22:53:04 -990.571371 0.1960 MDMin: 56 22:53:04 -990.570189 0.2249 MDMin: 57 22:53:04 -990.570060 0.2391 MDMin: 58 22:53:04 -990.570061 0.2506 MDMin: 59 22:53:05 -990.570421 0.2768 MDMin: 60 22:53:05 -990.571940 0.3117 MDMin: 61 22:53:05 -990.574193 0.3392 MDMin: 62 22:53:05 -990.575805 0.3481 MDMin: 63 22:53:05 -990.578584 0.3618 MDMin: 64 22:53:05 -990.583774 0.3678 MDMin: 65 22:53:06 -990.587510 1.2060 MDMin: 66 22:53:06 -990.588493 0.3667 MDMin: 67 22:53:06 -990.590652 0.5108 MDMin: 68 22:53:06 -990.593141 0.7287 MDMin: 69 22:53:06 -990.594806 0.9224 MDMin: 70 22:53:06 -990.596631 1.1630 MDMin: 71 22:53:06 -990.599347 1.5118 MDMin: 72 22:53:06 -990.602739 1.7610 MDMin: 73 22:53:06 -990.606172 1.6675 MDMin: 74 22:53:06 -990.609687 1.3976 MDMin: 75 22:53:06 -990.613535 1.0928 MDMin: 76 22:53:07 -990.618435 0.7576 MDMin: 77 22:53:07 -990.624350 0.6396 MDMin: 78 22:53:07 -990.630840 0.5922 MDMin: 79 22:53:07 -990.638602 0.5181 MDMin: 80 22:53:07 -990.649472 0.4078 MDMin: 81 22:53:07 -990.661941 0.3378 MDMin: 82 22:53:07 -990.674527 0.3639 MDMin: 83 22:53:07 -990.689759 0.3791 MDMin: 84 22:53:07 -990.709526 0.4060 MDMin: 85 22:53:08 -990.708728 1.1700 MDMin: 86 22:53:08 -990.706668 1.4204 MDMin: 87 22:53:08 -990.702763 1.7168 MDMin: 88 22:53:08 -990.697689 1.6079 MDMin: 89 22:53:08 -990.673581 0.4840 MDMin: 90 22:53:08 -990.693145 1.1460 MDMin: 91 22:53:08 -990.689973 0.7557 MDMin: 92 22:53:08 -990.685676 0.3772 MDMin: 93 22:53:09 -990.683328 0.3992 MDMin: 94 22:53:09 -990.681777 0.4275 MDMin: 95 22:53:09 -990.678548 0.4869 MDMin: 96 22:53:09 -990.673921 0.5643 MDMin: 97 22:53:09 -990.670275 0.6106 MDMin: 98 22:53:09 -990.669121 0.6216 MDMin: 99 22:53:09 -990.667448 0.6291 MDMin: 100 22:53:09 -990.664839 0.6125 MDMin: 101 22:53:09 -990.662335 0.5549 MDMin: 102 22:53:10 -990.661514 0.5167 MDMin: 103 22:53:10 -990.660540 0.4680 MDMin: 104 22:53:10 -990.658880 0.3800 MDMin: 105 22:53:10 -990.657043 0.3411 MDMin: 106 22:53:10 -990.656421 0.3197 MDMin: 107 22:53:10 -990.655537 0.2952 MDMin: 108 22:53:10 -990.653831 0.2985 MDMin: 109 22:53:10 -990.651589 0.3372 MDMin: 110 22:53:10 -990.650513 0.3628 MDMin: 111 22:53:11 -990.649636 0.3831 MDMin: 112 22:53:11 -990.647687 0.4171 MDMin: 113 22:53:11 -990.644746 0.4513 MDMin: 114 22:53:11 -990.642507 0.4624 MDMin: 115 22:53:11 -990.642006 0.4620 MDMin: 116 22:53:11 -990.639877 0.4479 MDMin: 117 22:53:12 -990.636305 0.3909 MDMin: 118 22:53:12 -990.632752 0.3252 MDMin: 119 22:53:12 -990.632931 0.3051 MDMin: 120 22:53:12 -990.630186 0.2419 MDMin: 121 22:53:12 -990.625758 0.1507 MDMin: 122 22:53:12 -990.622167 0.1333 MDMin: 123 22:53:12 -990.621712 0.1354 MDMin: 124 22:53:13 -990.618611 0.1443 MDMin: 125 22:53:13 -990.616658 0.1499 MDMin: 126 22:53:13 -990.615579 0.1536 MDMin: 127 22:53:13 -990.613241 0.1619 MDMin: 128 22:53:13 -990.609703 0.1760 MDMin: 129 22:53:13 -990.606539 0.1894 MDMin: 130 22:53:13 -990.605559 0.1952 MDMin: 131 22:53:14 -990.603866 0.2045 MDMin: 132 22:53:14 -990.601143 0.2210 MDMin: 133 22:53:14 -990.598248 0.2396 MDMin: 134 22:53:14 -990.596877 0.2507 MDMin: 135 22:53:14 -990.595776 0.2602 MDMin: 136 22:53:14 -990.593700 0.2776 MDMin: 137 22:53:14 -990.590932 0.3004 MDMin: 138 22:53:14 -990.588924 0.3169 MDMin: 139 22:53:14 -990.588276 0.3257 MDMin: 140 22:53:15 -990.586671 0.3385 MDMin: 141 22:53:15 -990.584329 0.3521 MDMin: 142 22:53:15 -990.582394 0.3583 MDMin: 143 22:53:15 -990.581886 0.3595 MDMin: 144 22:53:15 -990.580620 0.3578 MDMin: 145 22:53:15 -990.578691 0.3481 MDMin: 146 22:53:15 -990.576996 0.3323 MDMin: 147 22:53:16 -990.576400 0.3209 MDMin: 148 22:53:16 -990.575294 0.3042 MDMin: 149 22:53:16 -990.573596 0.2751 MDMin: 150 22:53:16 -990.572075 0.2466 MDMin: 151 22:53:16 -990.571440 0.2305 MDMin: 152 22:53:16 -990.570410 0.2102 MDMin: 153 22:53:16 -990.568853 0.1805 MDMin: 154 22:53:16 -990.567484 0.1563 MDMin: 155 22:53:16 -990.566857 0.1440 MDMin: 156 22:53:17 -990.565895 0.1289 MDMin: 157 22:53:17 -990.564473 0.1086 MDMin: 158 22:53:17 -990.563260 0.0935 MDMin: 159 22:53:17 -990.562676 0.0860 MDMin: 160 22:53:17 -990.561803 0.0769 MDMin: 161 22:53:17 -990.560542 0.0650 MDMin: 162 22:53:17 -990.559506 0.0565 MDMin: 163 22:53:17 -990.558996 0.0523 MDMin: 164 22:53:18 -990.558241 0.0472 MDMin: 165 22:53:18 -990.557185 0.0500 MDMin: 166 22:53:18 -990.556365 0.0545 MDMin: 167 22:53:18 -990.555967 0.0560 MDMin: 168 22:53:18 -990.555383 0.0598 MDMin: 169 22:53:18 -990.554618 0.0642 MDMin: 170 22:53:19 -990.554093 0.0699 MDMin: 171 22:53:19 -990.553868 0.0723 MDMin: 172 22:53:19 -990.553559 0.0773 MDMin: 173 22:53:19 -990.553254 0.0837 MDMin: 174 22:53:19 -990.553170 0.0907 MDMin: 175 22:53:19 -990.553227 0.0942 MDMin: 176 22:53:19 -990.553378 0.1004 MDMin: 177 22:53:20 -990.553811 0.1086 MDMin: 178 22:53:20 -990.554433 0.1170 MDMin: 179 22:53:20 -990.554977 0.1214 MDMin: 180 22:53:20 -990.555824 0.1282 MDMin: 181 22:53:20 -990.557304 0.1367 MDMin: 182 22:53:20 -990.558980 0.1450 MDMin: 183 22:53:20 -990.560315 0.1496 MDMin: 184 22:53:20 -990.562032 0.1553 MDMin: 185 22:53:21 -990.564706 0.1616 MDMin: 186 22:53:21 -990.567656 0.1672 MDMin: 187 22:53:21 -990.569975 0.1699 MDMin: 188 22:53:21 -990.572510 0.1724 MDMin: 189 22:53:21 -990.576162 0.1741 MDMin: 190 22:53:21 -990.580143 0.1744 MDMin: 191 22:53:22 -990.583188 0.1734 MDMin: 192 22:53:22 -990.586128 0.1716 MDMin: 193 22:53:22 -990.587756 1.5965 MDMin: 194 22:53:22 -990.587505 0.8936 MDMin: 195 22:53:22 -990.586696 0.6256 MDMin: 196 22:53:23 -990.586494 0.3485 MDMin: 197 22:53:23 -990.585789 0.4319 MDMin: 198 22:53:23 -990.584990 0.5462 MDMin: 199 22:53:23 -990.584076 0.7737 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 992.044208 Iterations: 17 Function evaluations: 34 Formation Energy: 4.62999999991 Migration Energy: -1.22420782504 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:53:27 -2359.934207 2.5704 MDMin: 1 22:53:27 -2360.500654 2.0217 MDMin: 2 22:53:27 -2360.897658 0.8782 MDMin: 3 22:53:27 -2360.993312 0.7134 MDMin: 4 22:53:28 -2361.038308 0.6240 MDMin: 5 22:53:28 -2361.050523 0.6964 MDMin: 6 22:53:28 -2361.057676 0.7209 MDMin: 7 22:53:28 -2361.056747 1.4746 MDMin: 8 22:53:29 -2361.067599 1.8015 MDMin: 9 22:53:29 -2361.071851 1.5421 MDMin: 10 22:53:29 -2361.073800 1.5275 MDMin: 11 22:53:29 -2361.076652 1.6401 MDMin: 12 22:53:30 -2361.079666 0.8888 MDMin: 13 22:53:30 -2361.081572 0.4476 MDMin: 14 22:53:30 -2361.082575 0.2779 MDMin: 15 22:53:30 -2361.083492 0.3587 MDMin: 16 22:53:31 -2361.083884 0.7578 MDMin: 17 22:53:31 -2361.084300 0.6463 MDMin: 18 22:53:31 -2361.085001 0.5334 MDMin: 19 22:53:32 -2361.085864 0.7396 MDMin: 20 22:53:32 -2361.086274 0.8587 MDMin: 21 22:53:32 -2361.086855 0.8649 MDMin: 22 22:53:32 -2361.087437 0.4904 MDMin: 23 22:53:33 -2361.087692 0.5362 MDMin: 24 22:53:33 -2361.088038 0.8064 MDMin: 25 22:53:33 -2361.088207 1.2987 MDMin: 26 22:53:33 -2361.088178 2.0676 MDMin: 27 22:53:34 -2361.087557 1.1387 MDMin: 28 22:53:34 -2361.087351 0.7369 MDMin: 29 22:53:34 -2361.090524 0.7160 MDMin: 30 22:53:34 -2361.090198 0.6071 MDMin: 31 22:53:35 -2361.089791 0.5189 MDMin: 32 22:53:35 -2361.090356 0.4900 MDMin: 33 22:53:35 -2361.090139 0.4828 MDMin: 34 22:53:35 -2361.089113 1.1571 MDMin: 35 22:53:36 -2361.087710 1.3630 MDMin: 36 22:53:36 -2361.085064 1.7188 MDMin: 37 22:53:36 -2361.071097 0.6442 MDMin: 38 22:53:36 -2361.081596 1.6837 MDMin: 39 22:53:37 -2361.080102 1.3352 MDMin: 40 22:53:37 -2361.077508 0.6476 MDMin: 41 22:53:37 -2361.063123 0.7227 MDMin: 42 22:53:38 -2361.075060 0.3647 MDMin: 43 22:53:38 -2361.073174 0.2418 MDMin: 44 22:53:38 -2361.072076 0.2267 MDMin: 45 22:53:38 -2361.071159 0.2150 MDMin: 46 22:53:39 -2361.069506 0.1887 MDMin: 47 22:53:39 -2361.067409 0.1539 MDMin: 48 22:53:39 -2361.066318 0.1447 MDMin: 49 22:53:39 -2361.065568 0.1496 MDMin: 50 22:53:40 -2361.063901 0.1610 MDMin: 51 22:53:40 -2361.061477 0.1804 MDMin: 52 22:53:40 -2361.059811 0.1960 MDMin: 53 22:53:40 -2361.059280 0.2031 MDMin: 54 22:53:41 -2361.057887 0.2201 MDMin: 55 22:53:41 -2361.055873 0.2487 MDMin: 56 22:53:41 -2361.054121 0.2782 MDMin: 57 22:53:41 -2361.053656 0.2895 MDMin: 58 22:53:42 -2361.053402 0.2962 MDMin: 59 22:53:42 -2361.052902 0.3092 MDMin: 60 22:53:42 -2361.052747 0.3153 MDMin: 61 22:53:42 -2361.053861 0.2951 MDMin: 62 22:53:43 -2361.055017 0.2773 MDMin: 63 22:53:43 -2361.055643 0.2699 MDMin: 64 22:53:43 -2361.058064 0.2410 MDMin: 65 22:53:44 -2361.062113 0.2007 MDMin: 66 22:53:44 -2361.065223 0.1979 MDMin: 67 22:53:44 -2361.067482 0.2083 MDMin: 68 22:53:44 -2361.072409 0.2302 MDMin: 69 22:53:45 -2361.080792 0.2650 MDMin: 70 22:53:45 -2361.088683 0.2960 MDMin: 71 22:53:45 -2361.092737 0.3119 MDMin: 72 22:53:45 -2361.097850 1.3621 MDMin: 73 22:53:46 -2361.100706 0.5472 MDMin: 74 22:53:46 -2361.106763 0.8426 MDMin: 75 22:53:46 -2361.115449 1.3152 MDMin: 76 22:53:46 -2361.123261 1.7189 MDMin: 77 22:53:47 -2361.129836 1.7987 MDMin: 78 22:53:47 -2361.138465 1.6889 MDMin: 79 22:53:47 -2361.151139 1.2378 MDMin: 80 22:53:48 -2361.165274 0.8775 MDMin: 81 22:53:48 -2361.178224 0.7016 MDMin: 82 22:53:48 -2361.198290 0.4646 MDMin: 83 22:53:48 -2361.221623 0.4628 MDMin: 84 22:53:49 -2361.234156 0.3034 MDMin: 85 22:53:49 -2361.233418 0.2022 MDMin: 86 22:53:49 -2361.230636 1.4633 MDMin: 87 22:53:49 -2361.229322 1.6275 MDMin: 88 22:53:50 -2361.225996 1.8115 MDMin: 89 22:53:50 -2361.220951 1.3132 MDMin: 90 22:53:50 -2361.191956 0.3836 MDMin: 91 22:53:50 -2361.212693 0.3674 MDMin: 92 22:53:50 -2361.209903 0.3841 MDMin: 93 22:53:51 -2361.206012 0.4207 MDMin: 94 22:53:51 -2361.189764 0.2929 MDMin: 95 22:53:51 -2361.202154 0.4913 MDMin: 96 22:53:51 -2361.199786 0.5381 MDMin: 97 22:53:52 -2361.196174 0.6023 MDMin: 98 22:53:52 -2361.170924 0.2542 MDMin: 99 22:53:52 -2361.192247 0.6342 MDMin: 100 22:53:52 -2361.190206 0.6385 MDMin: 101 22:53:52 -2361.187396 0.6114 MDMin: 102 22:53:53 -2361.166756 0.3305 MDMin: 103 22:53:53 -2361.184932 0.5547 MDMin: 104 22:53:53 -2361.183155 0.4859 MDMin: 105 22:53:54 -2361.178353 0.3151 MDMin: 106 22:53:54 -2361.180090 0.3761 MDMin: 107 22:53:54 -2361.179083 0.3448 MDMin: 108 22:53:54 -2361.177053 0.2806 MDMin: 109 22:53:54 -2361.171153 0.3678 MDMin: 110 22:53:55 -2361.165758 0.4074 MDMin: 111 22:53:55 -2361.166382 0.4405 MDMin: 112 22:53:55 -2361.167660 0.4707 MDMin: 113 22:53:55 -2361.164564 0.5087 MDMin: 114 22:53:56 -2361.158626 0.5461 MDMin: 115 22:53:56 -2361.157983 0.5711 MDMin: 116 22:53:56 -2361.160277 0.5864 MDMin: 117 22:53:56 -2361.158281 0.5973 MDMin: 118 22:53:56 -2361.153569 0.5910 MDMin: 119 22:53:57 -2361.152581 0.5705 MDMin: 120 22:53:57 -2361.153496 0.4011 MDMin: 121 22:53:57 -2361.151892 0.3112 MDMin: 122 22:53:57 -2361.148965 0.3185 MDMin: 123 22:53:58 -2361.145481 0.2567 MDMin: 124 22:53:58 -2361.143784 0.2687 MDMin: 125 22:53:58 -2361.142408 0.2467 MDMin: 126 22:53:58 -2361.139539 0.2132 MDMin: 127 22:53:58 -2361.135272 0.1573 MDMin: 128 22:53:59 -2361.132514 0.1323 MDMin: 129 22:53:59 -2361.131612 0.1235 MDMin: 130 22:53:59 -2361.128443 0.0960 MDMin: 131 22:54:00 -2361.125139 0.0755 MDMin: 132 22:54:00 -2361.123590 0.0666 MDMin: 133 22:54:00 -2361.121889 0.0594 MDMin: 134 22:54:00 -2361.118981 0.0476 MDMin: 135 22:54:01 -2361.115610 0.0375 MDMin: 136 22:54:01 -2361.113800 0.0351 MDMin: 137 22:54:01 -2361.112497 0.0349 MDMin: 138 22:54:01 -2361.109852 0.0347 MDMin: 139 22:54:02 -2361.105991 0.0343 MDMin: 140 22:54:02 -2361.103126 0.0342 MDMin: 141 22:54:02 -2361.102143 0.0341 MDMin: 142 22:54:02 -2361.099541 0.0340 MDMin: 143 22:54:03 -2361.095337 0.0338 MDMin: 144 22:54:03 -2361.089632 0.0335 MDMin: 145 22:54:03 -2361.085038 0.0348 MDMin: 146 22:54:03 -2361.084898 0.0335 MDMin: 147 22:54:04 -2361.081818 0.0332 MDMin: 148 22:54:04 -2361.080158 0.0333 MDMin: 149 22:54:04 -2361.079454 0.0332 MDMin: 150 22:54:05 -2361.077329 0.0331 MDMin: 151 22:54:05 -2361.073914 0.0330 MDMin: 152 22:54:05 -2361.069555 0.0326 MDMin: 153 22:54:05 -2361.067374 0.0330 MDMin: 154 22:54:05 -2361.066797 0.0327 MDMin: 155 22:54:06 -2361.064550 0.0324 MDMin: 156 22:54:06 -2361.062860 0.0326 MDMin: 157 22:54:06 -2361.062013 0.0323 MDMin: 158 22:54:06 -2361.060566 0.0323 MDMin: 159 22:54:07 -2361.058525 0.0320 MDMin: 160 22:54:07 -2361.057032 0.0320 MDMin: 161 22:54:07 -2361.056332 0.0319 MDMin: 162 22:54:07 -2361.055041 0.0318 MDMin: 163 22:54:07 -2361.053145 0.0316 MDMin: 164 22:54:08 -2361.051745 0.0315 MDMin: 165 22:54:08 -2361.051146 0.0314 MDMin: 166 22:54:08 -2361.049997 0.0313 MDMin: 167 22:54:09 -2361.048259 0.0311 MDMin: 168 22:54:09 -2361.046913 0.0309 MDMin: 169 22:54:09 -2361.046359 0.0308 MDMin: 170 22:54:09 -2361.045401 0.0307 MDMin: 171 22:54:10 -2361.043927 0.0305 MDMin: 172 22:54:10 -2361.042723 0.0303 MDMin: 173 22:54:10 -2361.042189 0.0303 MDMin: 174 22:54:10 -2361.041416 0.0301 MDMin: 175 22:54:11 -2361.040217 0.0306 MDMin: 176 22:54:11 -2361.039165 0.0320 MDMin: 177 22:54:11 -2361.038258 0.9908 MDMin: 178 22:54:11 -2361.037435 0.7133 MDMin: 179 22:54:12 -2361.035515 0.6811 MDMin: 180 22:54:12 -2361.035072 0.2754 MDMin: 181 22:54:12 -2361.033525 0.3108 MDMin: 182 22:54:12 -2361.032278 0.1835 MDMin: 183 22:54:13 -2361.030954 0.1811 MDMin: 184 22:54:13 -2361.029478 0.1947 MDMin: 185 22:54:13 -2361.028197 0.2092 MDMin: 186 22:54:14 -2361.027210 0.1210 MDMin: 187 22:54:14 -2361.026131 0.1193 MDMin: 188 22:54:14 -2361.024924 0.1365 MDMin: 189 22:54:15 -2361.023922 0.1519 MDMin: 190 22:54:15 -2361.023226 0.0734 MDMin: 191 22:54:15 -2361.022490 0.0650 MDMin: 192 22:54:15 -2361.021689 0.0653 MDMin: 193 22:54:15 -2361.021081 0.0664 MDMin: 194 22:54:16 -2361.020703 0.0656 MDMin: 195 22:54:16 -2361.020330 0.0713 MDMin: 196 22:54:16 -2361.020002 0.0794 MDMin: 197 22:54:17 -2361.019879 0.0878 MDMin: 198 22:54:17 -2361.019915 0.0948 MDMin: 199 22:54:17 -2361.020116 0.1043 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.548522 Iterations: 16 Function evaluations: 32 Formation Energy: 4.62999999991 Migration Energy: -1.24852240681 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:54:21 -4619.374207 2.5704 MDMin: 1 22:54:21 -4619.940654 2.0217 MDMin: 2 22:54:22 -4620.337658 0.8782 MDMin: 3 22:54:22 -4620.433312 0.7134 MDMin: 4 22:54:23 -4620.478308 0.6240 MDMin: 5 22:54:23 -4620.490523 0.6964 MDMin: 6 22:54:23 -4620.497676 0.7209 MDMin: 7 22:54:24 -4620.496765 1.4745 MDMin: 8 22:54:25 -4620.507617 1.8016 MDMin: 9 22:54:25 -4620.511912 1.5418 MDMin: 10 22:54:26 -4620.513915 1.5276 MDMin: 11 22:54:26 -4620.516821 1.6403 MDMin: 12 22:54:27 -4620.519886 0.8877 MDMin: 13 22:54:27 -4620.521836 0.4465 MDMin: 14 22:54:28 -4620.522885 0.2779 MDMin: 15 22:54:28 -4620.523857 0.3610 MDMin: 16 22:54:29 -4620.524261 0.7583 MDMin: 17 22:54:29 -4620.524720 0.6461 MDMin: 18 22:54:30 -4620.525494 0.5332 MDMin: 19 22:54:30 -4620.526424 0.7385 MDMin: 20 22:54:31 -4620.526873 0.8577 MDMin: 21 22:54:31 -4620.527512 0.8579 MDMin: 22 22:54:32 -4620.528173 0.4768 MDMin: 23 22:54:32 -4620.528499 0.5469 MDMin: 24 22:54:33 -4620.528885 0.8350 MDMin: 25 22:54:33 -4620.529105 1.3388 MDMin: 26 22:54:34 -4620.529130 2.0838 MDMin: 27 22:54:34 -4620.528544 1.0359 MDMin: 28 22:54:35 -4620.528654 0.7507 MDMin: 29 22:54:35 -4620.531599 0.7251 MDMin: 30 22:54:36 -4620.531339 0.6010 MDMin: 31 22:54:36 -4620.530831 0.4962 MDMin: 32 22:54:37 -4620.531543 0.4915 MDMin: 33 22:54:37 -4620.531443 0.4669 MDMin: 34 22:54:38 -4620.530974 0.3961 MDMin: 35 22:54:38 -4620.529262 1.2113 MDMin: 36 22:54:38 -4620.528047 1.3889 MDMin: 37 22:54:39 -4620.525436 1.7414 MDMin: 38 22:54:39 -4620.515291 0.5834 MDMin: 39 22:54:40 -4620.521700 1.6244 MDMin: 40 22:54:40 -4620.520278 1.2694 MDMin: 41 22:54:41 -4620.517692 0.5982 MDMin: 42 22:54:41 -4620.496450 0.6977 MDMin: 43 22:54:42 -4620.514817 0.2866 MDMin: 44 22:54:42 -4620.512880 0.2181 MDMin: 45 22:54:43 -4620.512001 0.2034 MDMin: 46 22:54:43 -4620.510924 0.1857 MDMin: 47 22:54:44 -4620.509175 0.1558 MDMin: 48 22:54:44 -4620.507460 0.1633 MDMin: 49 22:54:45 -4620.506635 0.1696 MDMin: 50 22:54:45 -4620.505552 0.1785 MDMin: 51 22:54:46 -4620.503890 0.1937 MDMin: 52 22:54:46 -4620.502321 0.2103 MDMin: 53 22:54:47 -4620.501478 0.2209 MDMin: 54 22:54:47 -4620.500555 0.2331 MDMin: 55 22:54:47 -4620.499234 0.2518 MDMin: 56 22:54:48 -4620.497976 0.2706 MDMin: 57 22:54:48 -4620.497256 0.2820 MDMin: 58 22:54:49 -4620.496669 0.2911 MDMin: 59 22:54:49 -4620.495946 0.3007 MDMin: 60 22:54:50 -4620.495364 0.3046 MDMin: 61 22:54:51 -4620.495161 0.3024 MDMin: 62 22:54:51 -4620.495153 0.2971 MDMin: 63 22:54:51 -4620.495365 0.2844 MDMin: 64 22:54:52 -4620.496042 0.2619 MDMin: 65 22:54:52 -4620.496963 0.2418 MDMin: 66 22:54:53 -4620.497940 0.2255 MDMin: 67 22:54:53 -4620.499686 0.2015 MDMin: 68 22:54:54 -4620.502549 0.1725 MDMin: 69 22:54:54 -4620.505482 0.1836 MDMin: 70 22:54:54 -4620.508060 0.1921 MDMin: 71 22:54:55 -4620.512055 0.2025 MDMin: 72 22:54:55 -4620.517961 0.2143 MDMin: 73 22:54:56 -4620.523771 0.2223 MDMin: 74 22:54:56 -4620.526738 1.3119 MDMin: 75 22:54:57 -4620.528787 0.4603 MDMin: 76 22:54:57 -4620.533179 0.6906 MDMin: 77 22:54:58 -4620.539202 1.0788 MDMin: 78 22:54:58 -4620.544086 1.4598 MDMin: 79 22:54:59 -4620.548542 1.6917 MDMin: 80 22:54:59 -4620.554801 1.8147 MDMin: 81 22:55:00 -4620.563596 1.5271 MDMin: 82 22:55:01 -4620.573550 1.1229 MDMin: 83 22:55:01 -4620.584283 0.9014 MDMin: 84 22:55:01 -4620.597923 0.6171 MDMin: 85 22:55:02 -4620.619040 0.4044 MDMin: 86 22:55:02 -4620.639150 0.4347 MDMin: 87 22:55:03 -4620.655559 0.4383 MDMin: 88 22:55:03 -4620.672013 1.2480 MDMin: 89 22:55:03 -4620.669241 1.5703 MDMin: 90 22:55:04 -4620.665081 1.7340 MDMin: 91 22:55:04 -4620.635922 0.6450 MDMin: 92 22:55:05 -4620.659436 1.1518 MDMin: 93 22:55:05 -4620.656726 0.8037 MDMin: 94 22:55:05 -4620.652459 0.4016 MDMin: 95 22:55:06 -4620.649630 0.4210 MDMin: 96 22:55:06 -4620.648555 0.4514 MDMin: 97 22:55:07 -4620.645600 0.5248 MDMin: 98 22:55:07 -4620.641118 0.6215 MDMin: 99 22:55:07 -4620.635946 0.6611 MDMin: 100 22:55:08 -4620.596440 0.6030 MDMin: 101 22:55:08 -4620.632858 0.6183 MDMin: 102 22:55:09 -4620.631036 0.5489 MDMin: 103 22:55:09 -4620.629634 0.4854 MDMin: 104 22:55:09 -4620.628671 0.4331 MDMin: 105 22:55:10 -4620.627504 0.4089 MDMin: 106 22:55:10 -4620.626077 0.4096 MDMin: 107 22:55:11 -4620.624698 0.3926 MDMin: 108 22:55:11 -4620.623519 0.3752 MDMin: 109 22:55:12 -4620.622259 0.3581 MDMin: 110 22:55:12 -4620.620710 0.3340 MDMin: 111 22:55:12 -4620.619130 0.3051 MDMin: 112 22:55:13 -4620.617773 0.2804 MDMin: 113 22:55:13 -4620.616263 0.2518 MDMin: 114 22:55:14 -4620.614387 0.2194 MDMin: 115 22:55:14 -4620.612554 0.1890 MDMin: 116 22:55:15 -4620.611049 0.1683 MDMin: 117 22:55:15 -4620.609322 0.1458 MDMin: 118 22:55:15 -4620.607176 0.1229 MDMin: 119 22:55:16 -4620.605153 0.1210 MDMin: 120 22:55:17 -4620.603551 0.1274 MDMin: 121 22:55:17 -4620.601700 0.1352 MDMin: 122 22:55:17 -4620.599400 0.1456 MDMin: 123 22:55:18 -4620.597245 0.1558 MDMin: 124 22:55:18 -4620.595571 0.1644 MDMin: 125 22:55:19 -4620.593700 0.1746 MDMin: 126 22:55:20 -4620.591379 0.1885 MDMin: 127 22:55:20 -4620.589138 0.2029 MDMin: 128 22:55:20 -4620.587397 0.2154 MDMin: 129 22:55:21 -4620.585585 0.2294 MDMin: 130 22:55:21 -4620.583352 0.2481 MDMin: 131 22:55:22 -4620.581089 0.2684 MDMin: 132 22:55:22 -4620.579296 0.2862 MDMin: 133 22:55:22 -4620.577589 0.3041 MDMin: 134 22:55:23 -4620.575520 0.3264 MDMin: 135 22:55:23 -4620.573327 0.3497 MDMin: 136 22:55:24 -4620.571551 0.3688 MDMin: 137 22:55:24 -4620.570000 0.3848 MDMin: 138 22:55:25 -4620.568142 0.4005 MDMin: 139 22:55:25 -4620.566108 0.4122 MDMin: 140 22:55:26 -4620.564451 0.4166 MDMin: 141 22:55:26 -4620.563080 0.4152 MDMin: 142 22:55:26 -4620.561405 0.4070 MDMin: 143 22:55:27 -4620.559527 0.3894 MDMin: 144 22:55:27 -4620.558013 0.3678 MDMin: 145 22:55:28 -4620.556761 0.3452 MDMin: 146 22:55:28 -4620.555156 0.3151 MDMin: 147 22:55:29 -4620.553348 0.2791 MDMin: 148 22:55:29 -4620.551951 0.2495 MDMin: 149 22:55:30 -4620.550754 0.2247 MDMin: 150 22:55:30 -4620.549133 0.1945 MDMin: 151 22:55:30 -4620.547329 0.1641 MDMin: 152 22:55:31 -4620.546035 0.1439 MDMin: 153 22:55:31 -4620.544885 0.1280 MDMin: 154 22:55:32 -4620.543239 0.1084 MDMin: 155 22:55:32 -4620.541425 0.0902 MDMin: 156 22:55:33 -4620.540216 0.0796 MDMin: 157 22:55:33 -4620.539139 0.0715 MDMin: 158 22:55:34 -4620.537503 0.0609 MDMin: 159 22:55:34 -4620.535670 0.0510 MDMin: 160 22:55:34 -4620.534518 0.0458 MDMin: 161 22:55:35 -4620.533549 0.0419 MDMin: 162 22:55:35 -4620.531951 0.0364 MDMin: 163 22:55:36 -4620.530065 0.0310 MDMin: 164 22:55:36 -4620.528932 0.0307 MDMin: 165 22:55:37 -4620.528107 0.0306 MDMin: 166 22:55:37 -4620.526553 0.0305 MDMin: 167 22:55:38 -4620.524520 0.0303 MDMin: 168 22:55:38 -4620.523314 0.0302 MDMin: 169 22:55:39 -4620.522668 0.0301 MDMin: 170 22:55:39 -4620.521124 0.0300 MDMin: 171 22:55:40 -4620.518751 0.0298 MDMin: 172 22:55:40 -4620.516995 0.0296 MDMin: 173 22:55:41 -4620.516468 0.0295 MDMin: 174 22:55:41 -4620.515121 0.0294 MDMin: 175 22:55:41 -4620.512918 0.0291 MDMin: 176 22:55:42 -4620.510914 0.0289 MDMin: 177 22:55:42 -4620.510334 0.0288 MDMin: 178 22:55:43 -4620.509632 0.0287 MDMin: 179 22:55:43 -4620.508143 0.0286 MDMin: 180 22:55:44 -4620.506191 0.0284 MDMin: 181 22:55:44 -4620.505201 0.0282 MDMin: 182 22:55:44 -4620.504786 0.0282 MDMin: 183 22:55:45 -4620.503418 0.0280 MDMin: 184 22:55:45 -4620.501302 0.0278 MDMin: 185 22:55:46 -4620.499425 0.0275 MDMin: 186 22:55:46 -4620.498960 0.0275 MDMin: 187 22:55:46 -4620.498469 0.0274 MDMin: 188 22:55:47 -4620.497256 0.0272 MDMin: 189 22:55:47 -4620.495409 0.0270 MDMin: 190 22:55:48 -4620.493918 0.0268 MDMin: 191 22:55:48 -4620.493518 0.0267 MDMin: 192 22:55:49 -4620.492935 0.0267 MDMin: 193 22:55:50 -4620.491797 0.0265 MDMin: 194 22:55:50 -4620.490491 0.0267 MDMin: 195 22:55:50 -4620.489914 0.0273 MDMin: 196 22:55:51 -4620.489596 0.0279 MDMin: 197 22:55:51 -4620.488661 0.0294 MDMin: 198 22:55:52 -4620.487171 0.0323 MDMin: 199 22:55:52 -4620.485241 0.0371 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.989514 Iterations: 16 Function evaluations: 32 Formation Energy: 4.62999999991 Migration Energy: -1.24951395857 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2242078250435497, 4.629999999912002] [4, -1.2485224068132084, 4.629999999911888] [5, -1.2495139585744255, 4.62999999990916] [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: [-1.2242078250435497, -1.2485224068132084] Fitting Results: (array([-1.26626548, 1.13555668]), 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: [-1.2485224068132084, -1.2495139585744255] Fitting Results: (array([-1.25055428, 0.13003958]), 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: [-1.2242078250435497, -1.2485224068132084, -1.2495139585744255] Fitting Results: (array([-1.25952978, 0.92883697]), array([1.98203166e-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: [4.629999999912002, 4.629999999911888] Fitting Results: (array([4.63000000e+00, 5.33818295e-12]), 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: [4.629999999911888, 4.62999999990916] Fitting Results: (array([4.63000000e+00, 3.57795733e-10]), 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: [4.629999999912002, 4.629999999911888, 4.62999999990916] Fitting Results: (array([4.6300000e+00, 7.7856995e-11]), array([2.43490503e-24]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.2505542751763574, 0.008975502533216773] Vacancy Formation Energy: [4.629999999906294, 3.150368854676344e-12] 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" -1.2505542751763574 "source-unit" "eV" "source-std-uncert-value" 0.008975502533216773 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" 4.629999999906294 "source-unit" "eV" "source-std-uncert-value" 3.150368854676344e-12 } "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" 5.43094974756 "source-unit" "angstrom" } "host-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "host-c" { "source-value" 5.43094974756 "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" -37.03999999929329 "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" 5.43094974756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.43094974756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.43094974756 "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" ] } } ]