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: Au MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 fcc [4.08271253109] 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 22:57:12 -999.682751 4.4925 MDMin: 1 22:57:14 -1000.876345 1.9453 MDMin: 2 22:57:15 -1001.335107 1.0862 MDMin: 3 22:57:16 -1001.473738 0.4328 MDMin: 4 22:57:17 -1001.534635 0.5513 MDMin: 5 22:57:18 -1001.563040 0.2826 MDMin: 6 22:57:20 -1001.586172 0.1682 MDMin: 7 22:57:20 -1001.600160 0.1612 MDMin: 8 22:57:21 -1001.610137 0.0962 MDMin: 9 22:57:23 -1001.618585 0.1158 MDMin: 10 22:57:24 -1001.624924 0.1164 MDMin: 11 22:57:25 -1001.630558 0.0887 MDMin: 12 22:57:26 -1001.634905 0.0595 MDMin: 13 22:57:27 -1001.638829 0.0759 MDMin: 14 22:57:28 -1001.642036 0.0869 MDMin: 15 22:57:29 -1001.644732 0.0709 MDMin: 16 22:57:30 -1001.646643 0.0622 MDMin: 17 22:57:31 -1001.648628 0.0686 MDMin: 18 22:57:32 -1001.650250 0.0893 MDMin: 19 22:57:33 -1001.651337 0.0573 MDMin: 20 22:57:34 -1001.652419 0.0489 MDMin: 21 22:57:35 -1001.653603 0.0565 MDMin: 22 22:57:36 -1001.654575 0.0598 MDMin: 23 22:57:37 -1001.655292 0.0404 MDMin: 24 22:57:39 -1001.656055 0.0375 MDMin: 25 22:57:40 -1001.656882 0.0430 MDMin: 26 22:57:41 -1001.657537 0.0393 MDMin: 27 22:57:42 -1001.658020 0.0333 MDMin: 28 22:57:42 -1001.658548 0.0262 MDMin: 29 22:57:44 -1001.659097 0.0407 MDMin: 30 22:57:45 -1001.659497 0.0353 MDMin: 31 22:57:46 -1001.659796 0.0261 MDMin: 32 22:57:47 -1001.660146 0.0241 MDMin: 33 22:57:48 -1001.660508 0.0296 MDMin: 34 22:57:49 -1001.660767 0.0242 MDMin: 35 22:57:50 -1001.660972 0.0165 MDMin: 36 22:57:51 -1001.661230 0.0178 MDMin: 37 22:57:53 -1001.661494 0.0231 MDMin: 38 22:57:54 -1001.661670 0.0185 MDMin: 39 22:57:55 -1001.661809 0.0124 MDMin: 40 22:57:56 -1001.661997 0.0135 MDMin: 41 22:57:57 -1001.662190 0.0191 MDMin: 42 22:57:58 -1001.662307 0.0142 MDMin: 43 22:57:59 -1001.662396 0.0102 MDMin: 44 22:58:00 -1001.662528 0.0127 MDMin: 45 22:58:02 -1001.662664 0.0215 MDMin: 46 22:58:03 -1001.662736 0.0191 MDMin: 47 22:58:04 -1001.662787 0.0086 MDMin: 48 22:58:05 -1001.662876 0.0123 MDMin: 49 22:58:06 -1001.662974 0.0208 MDMin: 50 22:58:07 -1001.663022 0.0177 MDMin: 51 22:58:08 -1001.663051 0.0071 MDMin: 52 22:58:09 -1001.663117 0.0063 MDMin: 53 22:58:10 -1001.663210 0.0116 MDMin: 54 22:58:11 -1001.663264 0.0215 MDMin: 55 22:58:12 -1001.663279 0.0053 MDMin: 56 22:58:13 -1001.663327 0.0051 MDMin: 57 22:58:14 -1001.663389 0.0106 MDMin: 58 22:58:15 -1001.663420 0.0168 MDMin: 59 22:58:16 -1001.663429 0.0041 MDMin: 60 22:58:17 -1001.663460 0.0040 MDMin: 61 22:58:18 -1001.663496 0.0101 MDMin: 62 22:58:19 -1001.663509 0.0101 MDMin: 63 22:58:20 -1001.663516 0.0031 MDMin: 64 22:58:22 -1001.663535 0.0030 MDMin: 65 22:58:23 -1001.663562 0.0058 MDMin: 66 22:58:24 -1001.663578 0.0113 MDMin: 67 22:58:25 -1001.663582 0.0024 MDMin: 68 22:58:26 -1001.663596 0.0024 MDMin: 69 22:58:28 -1001.663614 0.0060 MDMin: 70 22:58:28 -1001.663620 0.0063 MDMin: 71 22:58:30 -1001.663624 0.0018 MDMin: 72 22:58:31 -1001.663634 0.0018 MDMin: 73 22:58:32 -1001.663648 0.0030 MDMin: 74 22:58:33 -1001.663658 0.0065 MDMin: 75 22:58:34 -1001.663660 0.0015 MDMin: 76 22:58:35 -1001.663668 0.0014 MDMin: 77 22:58:36 -1001.663678 0.0021 MDMin: 78 22:58:37 -1001.663683 0.0020 MDMin: 79 22:58:38 -1001.663685 0.0012 MDMin: 80 22:58:39 -1001.663692 0.0013 MDMin: 81 22:58:40 -1001.663702 0.0018 MDMin: 82 22:58:41 -1001.663707 0.0024 MDMin: 83 22:58:42 -1001.663709 0.0011 MDMin: 84 22:58:43 -1001.663715 0.0010 Optimization terminated successfully. Current function value: 1001.654537 Iterations: 16 Function evaluations: 32 Formation Energy: 3.81857829303 Migration Energy: 1.66553475914 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:59:04 -1963.374647 4.4955 MDMin: 1 22:59:06 -1964.569523 1.9451 MDMin: 2 22:59:08 -1965.028071 1.0876 MDMin: 3 22:59:10 -1965.166831 0.4333 MDMin: 4 22:59:12 -1965.227411 0.5522 MDMin: 5 22:59:14 -1965.255814 0.2851 MDMin: 6 22:59:16 -1965.278588 0.1701 MDMin: 7 22:59:18 -1965.292057 0.1544 MDMin: 8 22:59:20 -1965.301314 0.0933 MDMin: 9 22:59:22 -1965.308978 0.1142 MDMin: 10 22:59:24 -1965.314574 0.1109 MDMin: 11 22:59:25 -1965.319670 0.0788 MDMin: 12 22:59:27 -1965.323575 0.0584 MDMin: 13 22:59:29 -1965.327187 0.0787 MDMin: 14 22:59:31 -1965.330164 0.0858 MDMin: 15 22:59:33 -1965.332653 0.0677 MDMin: 16 22:59:34 -1965.334565 0.0661 MDMin: 17 22:59:36 -1965.336558 0.0732 MDMin: 18 22:59:39 -1965.338145 0.0839 MDMin: 19 22:59:41 -1965.339294 0.0490 MDMin: 20 22:59:43 -1965.340526 0.0592 MDMin: 21 22:59:46 -1965.341843 0.0654 MDMin: 22 22:59:47 -1965.342910 0.0756 MDMin: 23 22:59:49 -1965.343749 0.0496 MDMin: 24 22:59:52 -1965.344660 0.0485 MDMin: 25 22:59:53 -1965.345605 0.0745 MDMin: 26 22:59:55 -1965.346357 0.0651 MDMin: 27 22:59:57 -1965.346971 0.0498 MDMin: 28 22:59:59 -1965.347655 0.0408 MDMin: 29 23:00:01 -1965.348364 0.0520 MDMin: 30 23:00:03 -1965.348928 0.0428 MDMin: 31 23:00:05 -1965.349403 0.0317 MDMin: 32 23:00:07 -1965.349947 0.0315 MDMin: 33 23:00:09 -1965.350508 0.0408 MDMin: 34 23:00:11 -1965.350944 0.0312 MDMin: 35 23:00:13 -1965.351312 0.0224 MDMin: 36 23:00:15 -1965.351744 0.0227 MDMin: 37 23:00:17 -1965.352186 0.0310 MDMin: 38 23:00:19 -1965.352516 0.0265 MDMin: 39 23:00:21 -1965.352791 0.0255 MDMin: 40 23:00:23 -1965.353117 0.0279 MDMin: 41 23:00:25 -1965.353440 0.0399 MDMin: 42 23:00:26 -1965.353669 0.0370 MDMin: 43 23:00:28 -1965.353864 0.0223 MDMin: 44 23:00:30 -1965.354105 0.0304 MDMin: 45 23:00:32 -1965.354347 0.0359 MDMin: 46 23:00:35 -1965.354519 0.0301 MDMin: 47 23:00:37 -1965.354670 0.0165 MDMin: 48 23:00:39 -1965.354865 0.0232 MDMin: 49 23:00:41 -1965.355060 0.0280 MDMin: 50 23:00:43 -1965.355193 0.0228 MDMin: 51 23:00:45 -1965.355310 0.0121 MDMin: 52 23:00:47 -1965.355467 0.0177 MDMin: 53 23:00:50 -1965.355625 0.0222 MDMin: 54 23:00:52 -1965.355728 0.0179 MDMin: 55 23:00:54 -1965.355816 0.0103 MDMin: 56 23:00:56 -1965.355942 0.0135 MDMin: 57 23:00:58 -1965.356071 0.0185 MDMin: 58 23:01:00 -1965.356150 0.0146 MDMin: 59 23:01:02 -1965.356215 0.0089 MDMin: 60 23:01:04 -1965.356315 0.0100 MDMin: 61 23:01:07 -1965.356422 0.0158 MDMin: 62 23:01:09 -1965.356484 0.0125 MDMin: 63 23:01:11 -1965.356530 0.0076 MDMin: 64 23:01:13 -1965.356609 0.0068 MDMin: 65 23:01:15 -1965.356704 0.0130 MDMin: 66 23:01:17 -1965.356756 0.0121 MDMin: 67 23:01:19 -1965.356784 0.0063 MDMin: 68 23:01:21 -1965.356849 0.0056 MDMin: 69 23:01:23 -1965.356942 0.0075 MDMin: 70 23:01:25 -1965.357006 0.0154 MDMin: 71 23:01:27 -1965.357025 0.0052 MDMin: 72 23:01:30 -1965.357070 0.0048 MDMin: 73 23:01:32 -1965.357139 0.0050 MDMin: 74 23:01:34 -1965.357207 0.0111 MDMin: 75 23:01:37 -1965.357224 0.0049 MDMin: 76 23:01:38 -1965.357235 0.0042 MDMin: 77 23:01:41 -1965.357267 0.0039 MDMin: 78 23:01:43 -1965.357314 0.0040 MDMin: 79 23:01:45 -1965.357353 0.0095 MDMin: 80 23:01:47 -1965.357362 0.0035 MDMin: 81 23:01:49 -1965.357375 0.0032 MDMin: 82 23:01:51 -1965.357399 0.0033 MDMin: 83 23:01:53 -1965.357426 0.0052 MDMin: 84 23:01:54 -1965.357437 0.0039 MDMin: 85 23:01:56 -1965.357443 0.0029 MDMin: 86 23:01:58 -1965.357460 0.0026 MDMin: 87 23:02:00 -1965.357484 0.0028 MDMin: 88 23:02:02 -1965.357501 0.0058 MDMin: 89 23:02:04 -1965.357505 0.0024 MDMin: 90 23:02:06 -1965.357518 0.0023 MDMin: 91 23:02:07 -1965.357538 0.0020 MDMin: 92 23:02:10 -1965.357562 0.0041 MDMin: 93 23:02:12 -1965.357569 0.0046 MDMin: 94 23:02:13 -1965.357572 0.0018 MDMin: 95 23:02:16 -1965.357582 0.0019 MDMin: 96 23:02:17 -1965.357594 0.0031 MDMin: 97 23:02:19 -1965.357598 0.0023 MDMin: 98 23:02:21 -1965.357601 0.0016 MDMin: 99 23:02:23 -1965.357609 0.0015 MDMin: 100 23:02:25 -1965.357620 0.0016 MDMin: 101 23:02:27 -1965.357628 0.0035 MDMin: 102 23:02:29 -1965.357631 0.0013 MDMin: 103 23:02:30 -1965.357637 0.0013 MDMin: 104 23:02:32 -1965.357647 0.0012 MDMin: 105 23:02:34 -1965.357660 0.0019 MDMin: 106 23:02:36 -1965.357666 0.0039 MDMin: 107 23:02:38 -1965.357668 0.0011 MDMin: 108 23:02:40 -1965.357674 0.0013 MDMin: 109 23:02:42 -1965.357679 0.0020 MDMin: 110 23:02:44 -1965.357681 0.0010 MDMin: 111 23:02:46 -1965.357685 0.0010 MDMin: 112 23:02:49 -1965.357692 0.0009 Optimization terminated successfully. Current function value: 1965.348408 Iterations: 15 Function evaluations: 30 Formation Energy: 3.81801563975 Migration Energy: 1.66567977494 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:03:23 -3401.014726 4.4973 MDMin: 1 23:03:27 -3402.210390 1.9452 MDMin: 2 23:03:31 -3402.668944 1.0882 MDMin: 3 23:03:34 -3402.807781 0.4335 MDMin: 4 23:03:38 -3402.868341 0.5525 MDMin: 5 23:03:41 -3402.896739 0.2852 MDMin: 6 23:03:44 -3402.919479 0.1704 MDMin: 7 23:03:47 -3402.932957 0.1539 MDMin: 8 23:03:50 -3402.942204 0.0931 MDMin: 9 23:03:54 -3402.949812 0.1145 MDMin: 10 23:03:58 -3402.955281 0.1103 MDMin: 11 23:04:02 -3402.960249 0.0760 MDMin: 12 23:04:06 -3402.963979 0.0571 MDMin: 13 23:04:10 -3402.967398 0.0774 MDMin: 14 23:04:14 -3402.970165 0.0829 MDMin: 15 23:04:18 -3402.972445 0.0626 MDMin: 16 23:04:22 -3402.974223 0.0634 MDMin: 17 23:04:26 -3402.976068 0.0719 MDMin: 18 23:04:30 -3402.977482 0.0803 MDMin: 19 23:04:34 -3402.978511 0.0445 MDMin: 20 23:04:37 -3402.979660 0.0568 MDMin: 21 23:04:41 -3402.980876 0.0635 MDMin: 22 23:04:44 -3402.981829 0.0721 MDMin: 23 23:04:47 -3402.982588 0.0464 MDMin: 24 23:04:51 -3402.983445 0.0461 MDMin: 25 23:04:54 -3402.984334 0.0738 MDMin: 26 23:04:57 -3402.985030 0.0625 MDMin: 27 23:05:00 -3402.985612 0.0490 MDMin: 28 23:05:03 -3402.986284 0.0420 MDMin: 29 23:05:06 -3402.986980 0.0562 MDMin: 30 23:05:10 -3402.987525 0.0463 MDMin: 31 23:05:13 -3402.987991 0.0297 MDMin: 32 23:05:16 -3402.988539 0.0345 MDMin: 33 23:05:19 -3402.989104 0.0399 MDMin: 34 23:05:21 -3402.989540 0.0325 MDMin: 35 23:05:24 -3402.989914 0.0212 MDMin: 36 23:05:27 -3402.990362 0.0215 MDMin: 37 23:05:29 -3402.990823 0.0289 MDMin: 38 23:05:32 -3402.991171 0.0229 MDMin: 39 23:05:35 -3402.991470 0.0218 MDMin: 40 23:05:37 -3402.991835 0.0245 MDMin: 41 23:05:40 -3402.992209 0.0342 MDMin: 42 23:05:43 -3402.992485 0.0345 MDMin: 43 23:05:45 -3402.992723 0.0220 MDMin: 44 23:05:48 -3402.993019 0.0319 MDMin: 45 23:05:50 -3402.993321 0.0400 MDMin: 46 23:05:53 -3402.993540 0.0359 MDMin: 47 23:05:56 -3402.993730 0.0207 MDMin: 48 23:05:58 -3402.993974 0.0278 MDMin: 49 23:06:01 -3402.994224 0.0342 MDMin: 50 23:06:03 -3402.994402 0.0282 MDMin: 51 23:06:06 -3402.994557 0.0150 MDMin: 52 23:06:09 -3402.994763 0.0205 MDMin: 53 23:06:11 -3402.994975 0.0257 MDMin: 54 23:06:14 -3402.995122 0.0209 MDMin: 55 23:06:17 -3402.995249 0.0111 MDMin: 56 23:06:19 -3402.995423 0.0147 MDMin: 57 23:06:22 -3402.995606 0.0193 MDMin: 58 23:06:24 -3402.995729 0.0158 MDMin: 59 23:06:27 -3402.995831 0.0095 MDMin: 60 23:06:30 -3402.995979 0.0106 MDMin: 61 23:06:32 -3402.996139 0.0158 MDMin: 62 23:06:35 -3402.996242 0.0126 MDMin: 63 23:06:38 -3402.996323 0.0084 MDMin: 64 23:06:40 -3402.996448 0.0079 MDMin: 65 23:06:43 -3402.996592 0.0137 MDMin: 66 23:06:45 -3402.996680 0.0110 MDMin: 67 23:06:48 -3402.996741 0.0074 MDMin: 68 23:06:51 -3402.996848 0.0064 MDMin: 69 23:06:53 -3402.996982 0.0117 MDMin: 70 23:06:56 -3402.997062 0.0114 MDMin: 71 23:06:59 -3402.997105 0.0065 MDMin: 72 23:07:01 -3402.997198 0.0059 MDMin: 73 23:07:04 -3402.997332 0.0081 MDMin: 74 23:07:06 -3402.997424 0.0154 MDMin: 75 23:07:09 -3402.997455 0.0057 MDMin: 76 23:07:12 -3402.997528 0.0053 MDMin: 77 23:07:14 -3402.997642 0.0058 MDMin: 78 23:07:17 -3402.997745 0.0137 MDMin: 79 23:07:19 -3402.997774 0.0054 MDMin: 80 23:07:22 -3402.997798 0.0048 MDMin: 81 23:07:25 -3402.997859 0.0047 MDMin: 82 23:07:27 -3402.997951 0.0043 MDMin: 83 23:07:30 -3402.998045 0.0106 MDMin: 84 23:07:32 -3402.998070 0.0056 MDMin: 85 23:07:35 -3402.998084 0.0040 MDMin: 86 23:07:38 -3402.998127 0.0040 MDMin: 87 23:07:40 -3402.998191 0.0039 MDMin: 88 23:07:43 -3402.998239 0.0095 MDMin: 89 23:07:45 -3402.998253 0.0035 MDMin: 90 23:07:48 -3402.998278 0.0036 MDMin: 91 23:07:51 -3402.998320 0.0032 MDMin: 92 23:07:53 -3402.998357 0.0069 MDMin: 93 23:07:56 -3402.998369 0.0031 MDMin: 94 23:07:58 -3402.998383 0.0032 MDMin: 95 23:08:01 -3402.998410 0.0029 MDMin: 96 23:08:04 -3402.998442 0.0046 MDMin: 97 23:08:06 -3402.998457 0.0041 MDMin: 98 23:08:09 -3402.998465 0.0028 MDMin: 99 23:08:11 -3402.998486 0.0028 MDMin: 100 23:08:14 -3402.998519 0.0025 MDMin: 101 23:08:17 -3402.998556 0.0054 MDMin: 102 23:08:19 -3402.998565 0.0038 MDMin: 103 23:08:22 -3402.998571 0.0024 MDMin: 104 23:08:24 -3402.998587 0.0024 MDMin: 105 23:08:27 -3402.998610 0.0026 MDMin: 106 23:08:30 -3402.998624 0.0047 MDMin: 107 23:08:32 -3402.998629 0.0022 MDMin: 108 23:08:35 -3402.998642 0.0020 MDMin: 109 23:08:38 -3402.998663 0.0022 MDMin: 110 23:08:40 -3402.998678 0.0046 MDMin: 111 23:08:43 -3402.998683 0.0019 MDMin: 112 23:08:45 -3402.998691 0.0018 MDMin: 113 23:08:48 -3402.998704 0.0019 MDMin: 114 23:08:51 -3402.998716 0.0032 MDMin: 115 23:08:53 -3402.998720 0.0018 MDMin: 116 23:08:56 -3402.998724 0.0016 MDMin: 117 23:08:58 -3402.998733 0.0017 MDMin: 118 23:09:01 -3402.998745 0.0019 MDMin: 119 23:09:04 -3402.998751 0.0025 MDMin: 120 23:09:06 -3402.998754 0.0015 MDMin: 121 23:09:09 -3402.998762 0.0014 MDMin: 122 23:09:12 -3402.998773 0.0015 MDMin: 123 23:09:14 -3402.998781 0.0028 MDMin: 124 23:09:17 -3402.998783 0.0013 MDMin: 125 23:09:19 -3402.998790 0.0013 MDMin: 126 23:09:22 -3402.998800 0.0012 MDMin: 127 23:09:25 -3402.998813 0.0013 MDMin: 128 23:09:27 -3402.998821 0.0034 MDMin: 129 23:09:30 -3402.998822 0.0011 MDMin: 130 23:09:32 -3402.998829 0.0012 MDMin: 131 23:09:35 -3402.998834 0.0018 MDMin: 132 23:09:38 -3402.998836 0.0010 MDMin: 133 23:09:40 -3402.998840 0.0011 MDMin: 134 23:09:43 -3402.998847 0.0010 MDMin: 135 23:09:45 -3402.998852 0.0018 MDMin: 136 23:09:48 -3402.998854 0.0010 Optimization terminated successfully. Current function value: 3402.989502 Iterations: 15 Function evaluations: 30 Formation Energy: 3.81785990434 Migration Energy: 1.66579457087 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.665534759144407, 3.818578293031692] [5, 1.6656797749435555, 3.818015639748637] [6, 1.6657945708743682, 3.8178599043399117] [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: [1.665534759144407, 1.6656797749435555] Fitting Results: (array([ 1.66583192, -0.01901847]), 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: [1.6656797749435555, 1.6657945708743682] Fitting Results: (array([ 1.66595226, -0.03406033]), 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: [1.665534759144407, 1.6656797749435555, 1.6657945708743682] Fitting Results: (array([ 1.66588485, -0.02284358]), array([7.8482991e-10]), 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: [3.818578293031692, 3.818015639748637] Fitting Results: (array([3.81742531, 0.07379059]), 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: [3.818015639748637, 3.8178599043399117] Fitting Results: (array([3.81764598, 0.04620721]), 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: [3.818578293031692, 3.818015639748637, 3.8178599043399117] Fitting Results: (array([3.81752237, 0.0667762 ]), array([2.6391694e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.6659522575925176, 7.215532177764773e-05] Vacancy Formation Energy: [3.8176459820751796, 0.0001249478120556113] FIRE Uncertainty: 1.81994782906e-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" 1.6659522575925176 "source-unit" "eV" "source-std-uncert-value" 7.215532177764773e-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" 4.08271253109 "source-unit" "angstrom" } "host-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "host-c" { "source-value" 4.08271253109 "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" [ "Au" ] } } { "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" 3.8176459820751796 "source-unit" "eV" "source-std-uncert-value" 0.0001249478120556113 } "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" 4.08271253109 "source-unit" "angstrom" } "host-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "host-c" { "source-value" 4.08271253109 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.798253333877724 "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" 4.08271253109 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08271253109 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08271253109 "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" [ "Au" ] } } ]