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: Cu Sim_LAMMPS_BOP_ZhouWardFoster_2015_CuH__SM_404135993060_000 fcc [3.619543239474297] 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 12:47:06 -882.669428 1.2236 MDMin: 1 12:47:08 -882.795783 0.9770 MDMin: 2 12:47:09 -883.010106 0.4027 MDMin: 3 12:47:12 -883.129099 0.1413 MDMin: 4 12:47:15 -883.167976 0.1386 MDMin: 5 12:47:17 -883.179123 0.0888 MDMin: 6 12:47:20 -883.184800 0.0633 MDMin: 7 12:47:24 -883.190741 0.0563 MDMin: 8 12:47:29 -883.196519 0.0993 MDMin: 9 12:47:33 -883.199634 0.1106 MDMin: 10 12:47:34 -883.200707 0.0474 MDMin: 11 12:47:36 -883.202721 0.0465 MDMin: 12 12:47:42 -883.204915 0.0682 MDMin: 13 12:47:48 -883.206310 0.0657 MDMin: 14 12:47:55 -883.207002 0.0318 MDMin: 15 12:48:00 -883.208061 0.0292 MDMin: 16 12:48:04 -883.209396 0.0464 MDMin: 17 12:48:06 -883.210425 0.0560 MDMin: 18 12:48:09 -883.210872 0.0232 MDMin: 19 12:48:13 -883.211508 0.0208 MDMin: 20 12:48:16 -883.212385 0.0228 MDMin: 21 12:48:20 -883.213130 0.0498 MDMin: 22 12:48:22 -883.213450 0.0186 MDMin: 23 12:48:26 -883.213810 0.0160 MDMin: 24 12:48:30 -883.214329 0.0168 MDMin: 25 12:48:34 -883.214855 0.0287 MDMin: 26 12:48:39 -883.215142 0.0185 MDMin: 27 12:48:43 -883.215315 0.0126 MDMin: 28 12:48:47 -883.215606 0.0122 MDMin: 29 12:48:52 -883.216000 0.0116 MDMin: 30 12:48:56 -883.216361 0.0217 MDMin: 31 12:48:59 -883.216502 0.0111 MDMin: 32 12:49:02 -883.216620 0.0092 MDMin: 33 12:49:04 -883.216790 0.0088 MDMin: 34 12:49:06 -883.217003 0.0140 MDMin: 35 12:49:08 -883.217128 0.0165 MDMin: 36 12:49:11 -883.217184 0.0073 MDMin: 37 12:49:15 -883.217287 0.0071 MDMin: 38 12:49:16 -883.217445 0.0064 MDMin: 39 12:49:17 -883.217612 0.0130 MDMin: 40 12:49:18 -883.217693 0.0129 MDMin: 41 12:49:19 -883.217713 0.0060 MDMin: 42 12:49:20 -883.217771 0.0063 MDMin: 43 12:49:22 -883.217840 0.0078 MDMin: 44 12:49:25 -883.217886 0.0066 MDMin: 45 12:49:26 -883.217923 0.0046 MDMin: 46 12:49:27 -883.217965 0.0048 MDMin: 47 12:49:28 -883.218016 0.0051 MDMin: 48 12:49:29 -883.218058 0.0054 MDMin: 49 12:49:30 -883.218086 0.0042 MDMin: 50 12:49:32 -883.218114 0.0044 MDMin: 51 12:49:35 -883.218154 0.0045 MDMin: 52 12:49:38 -883.218188 0.0044 MDMin: 53 12:49:41 -883.218213 0.0039 MDMin: 54 12:49:44 -883.218230 0.0041 MDMin: 55 12:49:47 -883.218259 0.0042 MDMin: 56 12:49:48 -883.218283 0.0043 MDMin: 57 12:49:50 -883.218306 0.0037 MDMin: 58 12:49:51 -883.218317 0.0041 MDMin: 59 12:49:52 -883.218337 0.0037 MDMin: 60 12:49:53 -883.218355 0.0041 MDMin: 61 12:49:55 -883.218373 0.0037 MDMin: 62 12:49:57 -883.218385 0.0036 MDMin: 63 12:49:59 -883.218397 0.0037 MDMin: 64 12:50:00 -883.218414 0.0038 MDMin: 65 12:50:01 -883.218426 0.0037 MDMin: 66 12:50:02 -883.218440 0.0027 MDMin: 67 12:50:04 -883.218448 0.0039 MDMin: 68 12:50:05 -883.218461 0.0033 MDMin: 69 12:50:06 -883.218471 0.0037 MDMin: 70 12:50:07 -883.218482 0.0034 MDMin: 71 12:50:09 -883.218492 0.0035 MDMin: 72 12:50:10 -883.218500 0.0034 MDMin: 73 12:50:11 -883.218511 0.0023 MDMin: 74 12:50:12 -883.218517 0.0039 MDMin: 75 12:50:14 -883.218530 0.0027 MDMin: 76 12:50:15 -883.218534 0.0035 MDMin: 77 12:50:18 -883.218544 0.0024 MDMin: 78 12:50:22 -883.218552 0.0037 MDMin: 79 12:50:24 -883.218560 0.0030 MDMin: 80 12:50:28 -883.218567 0.0021 MDMin: 81 12:50:31 -883.218571 0.0038 MDMin: 82 12:50:35 -883.218582 0.0025 MDMin: 83 12:50:38 -883.218586 0.0034 MDMin: 84 12:50:42 -883.218592 0.0026 MDMin: 85 12:50:45 -883.218599 0.0023 MDMin: 86 12:50:48 -883.218604 0.0040 MDMin: 87 12:50:51 -883.218611 0.0029 MDMin: 88 12:50:55 -883.218616 0.0032 MDMin: 89 12:50:58 -883.218621 0.0023 MDMin: 90 12:51:01 -883.218627 0.0017 MDMin: 91 12:51:03 -883.218630 0.0042 MDMin: 92 12:51:06 -883.218636 0.0031 MDMin: 93 12:51:09 -883.218643 0.0031 MDMin: 94 12:51:12 -883.218647 0.0023 MDMin: 95 12:51:15 -883.218653 0.0037 MDMin: 96 12:51:17 -883.218658 0.0024 MDMin: 97 12:51:18 -883.218661 0.0018 MDMin: 98 12:51:19 -883.218664 0.0041 MDMin: 99 12:51:20 -883.218670 0.0028 MDMin: 100 12:51:21 -883.218676 0.0036 MDMin: 101 12:51:22 -883.218679 0.0028 MDMin: 102 12:51:24 -883.218685 0.0017 MDMin: 103 12:51:25 -883.218691 0.0010 Optimization terminated successfully. Current function value: 883.209037 Iterations: 16 Function evaluations: 32 Formation Energy: 1.2796684277302575 Migration Energy: 1.1872737014276709 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:51:46 -1730.140336 1.2247 MDMin: 1 12:51:50 -1730.266919 0.9777 MDMin: 2 12:51:54 -1730.481541 0.4026 MDMin: 3 12:51:58 -1730.600569 0.1413 MDMin: 4 12:52:02 -1730.639232 0.1392 MDMin: 5 12:52:06 -1730.650237 0.0879 MDMin: 6 12:52:07 -1730.655865 0.0632 MDMin: 7 12:52:09 -1730.661628 0.0578 MDMin: 8 12:52:10 -1730.666997 0.1030 MDMin: 9 12:52:11 -1730.669680 0.0982 MDMin: 10 12:52:13 -1730.670661 0.0430 MDMin: 11 12:52:14 -1730.672463 0.0440 MDMin: 12 12:52:15 -1730.674497 0.0634 MDMin: 13 12:52:17 -1730.675732 0.0688 MDMin: 14 12:52:18 -1730.676334 0.0269 MDMin: 15 12:52:19 -1730.677299 0.0266 MDMin: 16 12:52:21 -1730.678579 0.0359 MDMin: 17 12:52:22 -1730.679589 0.0571 MDMin: 18 12:52:23 -1730.679996 0.0212 MDMin: 19 12:52:24 -1730.680585 0.0184 MDMin: 20 12:52:26 -1730.681444 0.0194 MDMin: 21 12:52:27 -1730.682255 0.0388 MDMin: 22 12:52:28 -1730.682633 0.0184 MDMin: 23 12:52:31 -1730.682915 0.0144 MDMin: 24 12:52:32 -1730.683387 0.0141 MDMin: 25 12:52:34 -1730.683998 0.0140 MDMin: 26 12:52:35 -1730.684542 0.0258 MDMin: 27 12:52:36 -1730.684757 0.0114 MDMin: 28 12:52:41 -1730.685003 0.0109 MDMin: 29 12:52:44 -1730.685382 0.0104 MDMin: 30 12:52:47 -1730.685780 0.0177 MDMin: 31 12:52:50 -1730.686033 0.0161 MDMin: 32 12:52:54 -1730.686145 0.0086 MDMin: 33 12:52:57 -1730.686363 0.0087 MDMin: 34 12:53:01 -1730.686669 0.0084 MDMin: 35 12:53:04 -1730.686976 0.0173 MDMin: 36 12:53:08 -1730.687102 0.0108 MDMin: 37 12:53:12 -1730.687179 0.0070 MDMin: 38 12:53:16 -1730.687320 0.0066 MDMin: 39 12:53:20 -1730.687546 0.0063 MDMin: 40 12:53:24 -1730.687800 0.0081 MDMin: 41 12:53:28 -1730.688019 0.0207 MDMin: 42 12:53:31 -1730.688071 0.0061 MDMin: 43 12:53:33 -1730.688177 0.0074 MDMin: 44 12:53:36 -1730.688280 0.0089 MDMin: 45 12:53:39 -1730.688342 0.0055 MDMin: 46 12:53:42 -1730.688403 0.0046 MDMin: 47 12:53:45 -1730.688484 0.0057 MDMin: 48 12:53:49 -1730.688561 0.0073 MDMin: 49 12:53:50 -1730.688621 0.0061 MDMin: 50 12:53:52 -1730.688661 0.0043 MDMin: 51 12:53:54 -1730.688724 0.0044 MDMin: 52 12:53:58 -1730.688786 0.0052 MDMin: 53 12:54:02 -1730.688846 0.0053 MDMin: 54 12:54:06 -1730.688879 0.0039 MDMin: 55 12:54:10 -1730.688925 0.0041 MDMin: 56 12:54:14 -1730.688975 0.0049 MDMin: 57 12:54:17 -1730.689029 0.0068 MDMin: 58 12:54:21 -1730.689060 0.0051 MDMin: 59 12:54:24 -1730.689090 0.0039 MDMin: 60 12:54:28 -1730.689127 0.0045 MDMin: 61 12:54:31 -1730.689166 0.0061 MDMin: 62 12:54:35 -1730.689196 0.0052 MDMin: 63 12:54:39 -1730.689218 0.0036 MDMin: 64 12:54:42 -1730.689247 0.0038 MDMin: 65 12:54:46 -1730.689279 0.0042 MDMin: 66 12:54:47 -1730.689311 0.0047 MDMin: 67 12:54:50 -1730.689329 0.0035 MDMin: 68 12:54:52 -1730.689353 0.0037 MDMin: 69 12:54:54 -1730.689376 0.0039 MDMin: 70 12:54:57 -1730.689407 0.0034 MDMin: 71 12:55:02 -1730.689424 0.0040 MDMin: 72 12:55:06 -1730.689443 0.0030 MDMin: 73 12:55:10 -1730.689459 0.0039 MDMin: 74 12:55:13 -1730.689482 0.0038 MDMin: 75 12:55:17 -1730.689502 0.0041 MDMin: 76 12:55:21 -1730.689513 0.0032 MDMin: 77 12:55:25 -1730.689528 0.0023 MDMin: 78 12:55:28 -1730.689541 0.0040 MDMin: 79 12:55:32 -1730.689561 0.0033 MDMin: 80 12:55:34 -1730.689571 0.0034 MDMin: 81 12:55:36 -1730.689582 0.0033 MDMin: 82 12:55:38 -1730.689598 0.0036 MDMin: 83 12:55:39 -1730.689610 0.0035 MDMin: 84 12:55:40 -1730.689624 0.0024 MDMin: 85 12:55:42 -1730.689634 0.0037 MDMin: 86 12:55:45 -1730.689645 0.0031 MDMin: 87 12:55:49 -1730.689657 0.0036 MDMin: 88 12:55:52 -1730.689666 0.0033 MDMin: 89 12:55:55 -1730.689678 0.0022 MDMin: 90 12:55:59 -1730.689687 0.0038 MDMin: 91 12:56:02 -1730.689697 0.0029 MDMin: 92 12:56:06 -1730.689705 0.0020 MDMin: 93 12:56:09 -1730.689712 0.0038 MDMin: 94 12:56:12 -1730.689724 0.0029 MDMin: 95 12:56:16 -1730.689731 0.0034 MDMin: 96 12:56:20 -1730.689738 0.0031 MDMin: 97 12:56:23 -1730.689747 0.0019 MDMin: 98 12:56:26 -1730.689754 0.0039 MDMin: 99 12:56:30 -1730.689764 0.0027 MDMin: 100 12:56:34 -1730.689769 0.0033 MDMin: 101 12:56:37 -1730.689775 0.0031 MDMin: 102 12:56:41 -1730.689784 0.0018 MDMin: 103 12:56:44 -1730.689790 0.0041 MDMin: 104 12:56:48 -1730.689801 0.0027 MDMin: 105 12:56:51 -1730.689804 0.0032 MDMin: 106 12:56:52 -1730.689810 0.0031 MDMin: 107 12:56:53 -1730.689817 0.0018 MDMin: 108 12:56:54 -1730.689823 0.0043 MDMin: 109 12:56:56 -1730.689835 0.0029 MDMin: 110 12:56:57 -1730.689839 0.0031 MDMin: 111 12:56:58 -1730.689842 0.0030 MDMin: 112 12:57:00 -1730.689848 0.0019 MDMin: 113 12:57:01 -1730.689853 0.0042 MDMin: 114 12:57:02 -1730.689862 0.0028 MDMin: 115 12:57:04 -1730.689866 0.0020 MDMin: 116 12:57:06 -1730.689868 0.0040 MDMin: 117 12:57:07 -1730.689876 0.0027 MDMin: 118 12:57:09 -1730.689880 0.0032 MDMin: 119 12:57:11 -1730.689883 0.0028 MDMin: 120 12:57:13 -1730.689887 0.0019 MDMin: 121 12:57:16 -1730.689891 0.0042 MDMin: 122 12:57:20 -1730.689899 0.0026 MDMin: 123 12:57:23 -1730.689901 0.0019 MDMin: 124 12:57:27 -1730.689903 0.0042 MDMin: 125 12:57:30 -1730.689911 0.0026 MDMin: 126 12:57:34 -1730.689913 0.0039 MDMin: 127 12:57:38 -1730.689918 0.0026 MDMin: 128 12:57:41 -1730.689923 0.0014 MDMin: 129 12:57:44 -1730.689926 0.0012 MDMin: 130 12:57:49 -1730.689927 0.0014 MDMin: 131 12:57:50 -1730.689928 0.0007 Optimization terminated successfully. Current function value: 1730.680162 Iterations: 16 Function evaluations: 32 Formation Energy: 1.278016448928156 Migration Energy: 1.1881497958486307 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:58:17 -2994.399018 1.2271 MDMin: 1 12:58:21 -2994.525927 0.9794 MDMin: 2 12:58:25 -2994.740954 0.4029 MDMin: 3 12:58:30 -2994.860091 0.1412 MDMin: 4 12:58:35 -2994.898742 0.1395 MDMin: 5 12:58:38 -2994.909739 0.0881 MDMin: 6 12:58:42 -2994.915373 0.0633 MDMin: 7 12:58:46 -2994.921122 0.0599 MDMin: 8 12:58:50 -2994.926451 0.1100 MDMin: 9 12:58:54 -2994.929091 0.1105 MDMin: 10 12:58:57 -2994.930055 0.0405 MDMin: 11 12:59:01 -2994.931830 0.0422 MDMin: 12 12:59:06 -2994.933832 0.0586 MDMin: 13 12:59:10 -2994.935044 0.0690 MDMin: 14 12:59:14 -2994.935616 0.0265 MDMin: 15 12:59:18 -2994.936541 0.0260 MDMin: 16 12:59:22 -2994.937773 0.0342 MDMin: 17 12:59:25 -2994.938744 0.0573 MDMin: 18 12:59:29 -2994.939123 0.0205 MDMin: 19 12:59:33 -2994.939671 0.0177 MDMin: 20 12:59:37 -2994.940463 0.0188 MDMin: 21 12:59:41 -2994.941210 0.0382 MDMin: 22 12:59:44 -2994.941554 0.0176 MDMin: 23 12:59:48 -2994.941807 0.0136 MDMin: 24 12:59:52 -2994.942233 0.0134 MDMin: 25 12:59:54 -2994.942779 0.0146 MDMin: 26 12:59:56 -2994.943256 0.0266 MDMin: 27 13:00:00 -2994.943437 0.0107 MDMin: 28 13:00:04 -2994.943676 0.0102 MDMin: 29 13:00:08 -2994.944036 0.0102 MDMin: 30 13:00:12 -2994.944407 0.0167 MDMin: 31 13:00:17 -2994.944610 0.0127 MDMin: 32 13:00:19 -2994.944722 0.0080 MDMin: 33 13:00:21 -2994.944935 0.0078 MDMin: 34 13:00:22 -2994.945238 0.0076 MDMin: 35 13:00:25 -2994.945564 0.0142 MDMin: 36 13:00:28 -2994.945724 0.0152 MDMin: 37 13:00:33 -2994.945781 0.0063 MDMin: 38 13:00:36 -2994.945925 0.0064 MDMin: 39 13:00:39 -2994.946133 0.0092 MDMin: 40 13:00:43 -2994.946308 0.0144 MDMin: 41 13:00:47 -2994.946390 0.0072 MDMin: 42 13:00:52 -2994.946482 0.0056 MDMin: 43 13:00:56 -2994.946615 0.0080 MDMin: 44 13:01:00 -2994.946755 0.0130 MDMin: 45 13:01:04 -2994.946835 0.0092 MDMin: 46 13:01:07 -2994.946896 0.0047 MDMin: 47 13:01:11 -2994.946991 0.0054 MDMin: 48 13:01:15 -2994.947116 0.0085 MDMin: 49 13:01:19 -2994.947217 0.0125 MDMin: 50 13:01:22 -2994.947268 0.0042 MDMin: 51 13:01:26 -2994.947335 0.0044 MDMin: 52 13:01:30 -2994.947441 0.0055 MDMin: 53 13:01:34 -2994.947545 0.0103 MDMin: 54 13:01:38 -2994.947602 0.0061 MDMin: 55 13:01:40 -2994.947642 0.0041 MDMin: 56 13:01:43 -2994.947713 0.0041 MDMin: 57 13:01:48 -2994.947801 0.0051 MDMin: 58 13:01:52 -2994.947883 0.0079 MDMin: 59 13:01:56 -2994.947917 0.0034 MDMin: 60 13:02:00 -2994.947965 0.0040 MDMin: 61 13:02:05 -2994.948032 0.0042 MDMin: 62 13:02:08 -2994.948108 0.0049 MDMin: 63 13:02:10 -2994.948150 0.0037 MDMin: 64 13:02:14 -2994.948181 0.0036 MDMin: 65 13:02:18 -2994.948223 0.0039 MDMin: 66 13:02:22 -2994.948289 0.0044 MDMin: 67 13:02:24 -2994.948344 0.0049 MDMin: 68 13:02:26 -2994.948376 0.0032 MDMin: 69 13:02:27 -2994.948407 0.0024 MDMin: 70 13:02:30 -2994.948443 0.0042 MDMin: 71 13:02:34 -2994.948495 0.0045 MDMin: 72 13:02:38 -2994.948530 0.0057 MDMin: 73 13:02:42 -2994.948549 0.0032 MDMin: 74 13:02:46 -2994.948579 0.0037 MDMin: 75 13:02:50 -2994.948614 0.0049 MDMin: 76 13:02:53 -2994.948648 0.0067 MDMin: 77 13:02:57 -2994.948665 0.0038 MDMin: 78 13:03:01 -2994.948686 0.0031 MDMin: 79 13:03:06 -2994.948716 0.0039 MDMin: 80 13:03:10 -2994.948745 0.0048 MDMin: 81 13:03:14 -2994.948767 0.0037 MDMin: 82 13:03:17 -2994.948783 0.0037 MDMin: 83 13:03:22 -2994.948803 0.0033 MDMin: 84 13:03:26 -2994.948831 0.0033 MDMin: 85 13:03:30 -2994.948851 0.0043 MDMin: 86 13:03:34 -2994.948869 0.0026 MDMin: 87 13:03:38 -2994.948883 0.0037 MDMin: 88 13:03:42 -2994.948906 0.0034 MDMin: 89 13:03:46 -2994.948930 0.0032 MDMin: 90 13:03:50 -2994.948943 0.0039 MDMin: 91 13:03:53 -2994.948959 0.0026 MDMin: 92 13:03:57 -2994.948972 0.0037 MDMin: 93 13:04:00 -2994.948993 0.0034 MDMin: 94 13:04:03 -2994.949013 0.0025 MDMin: 95 13:04:07 -2994.949024 0.0038 MDMin: 96 13:04:11 -2994.949037 0.0027 MDMin: 97 13:04:15 -2994.949051 0.0037 MDMin: 98 13:04:19 -2994.949068 0.0034 MDMin: 99 13:04:23 -2994.949084 0.0020 MDMin: 100 13:04:27 -2994.949094 0.0037 MDMin: 101 13:04:31 -2994.949106 0.0028 MDMin: 102 13:04:34 -2994.949118 0.0018 MDMin: 103 13:04:36 -2994.949129 0.0040 MDMin: 104 13:04:40 -2994.949145 0.0029 MDMin: 105 13:04:44 -2994.949154 0.0033 MDMin: 106 13:04:47 -2994.949163 0.0031 MDMin: 107 13:04:51 -2994.949176 0.0018 MDMin: 108 13:04:55 -2994.949186 0.0040 MDMin: 109 13:04:59 -2994.949198 0.0026 MDMin: 110 13:05:02 -2994.949205 0.0033 MDMin: 111 13:05:06 -2994.949213 0.0031 MDMin: 112 13:05:09 -2994.949226 0.0017 MDMin: 113 13:05:13 -2994.949235 0.0041 MDMin: 114 13:05:17 -2994.949245 0.0024 MDMin: 115 13:05:20 -2994.949250 0.0018 MDMin: 116 13:05:24 -2994.949256 0.0040 MDMin: 117 13:05:28 -2994.949269 0.0031 MDMin: 118 13:05:32 -2994.949277 0.0019 MDMin: 119 13:05:36 -2994.949282 0.0037 MDMin: 120 13:05:40 -2994.949290 0.0026 MDMin: 121 13:05:45 -2994.949296 0.0017 MDMin: 122 13:05:50 -2994.949301 0.0041 MDMin: 123 13:05:55 -2994.949312 0.0027 MDMin: 124 13:05:59 -2994.949317 0.0032 MDMin: 125 13:06:03 -2994.949322 0.0030 MDMin: 126 13:06:07 -2994.949329 0.0018 MDMin: 127 13:06:12 -2994.949336 0.0042 MDMin: 128 13:06:16 -2994.949345 0.0027 MDMin: 129 13:06:19 -2994.949349 0.0020 MDMin: 130 13:06:23 -2994.949353 0.0040 MDMin: 131 13:06:27 -2994.949362 0.0030 MDMin: 132 13:06:31 -2994.949368 0.0018 MDMin: 133 13:06:35 -2994.949373 0.0040 MDMin: 134 13:06:40 -2994.949380 0.0025 MDMin: 135 13:06:44 -2994.949383 0.0018 MDMin: 136 13:06:48 -2994.949386 0.0041 MDMin: 137 13:06:52 -2994.949395 0.0028 MDMin: 138 13:06:56 -2994.949399 0.0019 MDMin: 139 13:07:00 -2994.949402 0.0040 MDMin: 140 13:07:06 -2994.949409 0.0026 MDMin: 141 13:07:10 -2994.949412 0.0018 MDMin: 142 13:07:14 -2994.949414 0.0041 MDMin: 143 13:07:17 -2994.949422 0.0027 MDMin: 144 13:07:21 -2994.949425 0.0019 MDMin: 145 13:07:25 -2994.949427 0.0041 MDMin: 146 13:07:29 -2994.949435 0.0026 MDMin: 147 13:07:33 -2994.949438 0.0019 MDMin: 148 13:07:36 -2994.949439 0.0042 MDMin: 149 13:07:38 -2994.949447 0.0026 MDMin: 150 13:07:40 -2994.949450 0.0032 MDMin: 151 13:07:42 -2994.949452 0.0028 MDMin: 152 13:07:45 -2994.949456 0.0019 MDMin: 153 13:07:48 -2994.949459 0.0011 MDMin: 154 13:07:52 -2994.949461 0.0049 MDMin: 155 13:07:57 -2994.949469 0.0028 MDMin: 156 13:08:02 -2994.949473 0.0032 MDMin: 157 13:08:06 -2994.949475 0.0022 MDMin: 158 13:08:10 -2994.949478 0.0014 MDMin: 159 13:08:14 -2994.949480 0.0010 MDMin: 160 13:08:17 -2994.949481 0.0019 MDMin: 161 13:08:21 -2994.949481 0.0005 Optimization terminated successfully. Current function value: 2994.939645 Iterations: 16 Function evaluations: 32 Formation Energy: 1.2774531498121178 Migration Energy: 1.1882758977722006 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1872737014276709, 1.2796684277302575] [5, 1.1881497958486307, 1.278016448928156] [6, 1.1882758977722006, 1.2774531498121178] [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: [1.1872737014276709, 1.1881497958486307] Fitting Results: (array([ 1.18906898, -0.11489763]), 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: [1.1881497958486307, 1.1882758977722006] Fitting Results: (array([ 1.18844911, -0.03741486]), 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: [1.1872737014276709, 1.1881497958486307, 1.1882758977722006] Fitting Results: (array([ 1.18879635, -0.09519392]), array([2.08248767e-08]), 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: [1.2796684277302575, 1.278016448928156] Fitting Results: (array([1.27628323, 0.21665296]), 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: [1.278016448928156, 1.2774531498121178] Fitting Results: (array([1.27667939, 0.1671327 ]), 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: [1.2796684277302575, 1.278016448928156, 1.2774531498121178] Fitting Results: (array([1.27645746, 0.20406006]), array([8.50624412e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1884491147001814, 0.0003472399656112568] Vacancy Formation Energy: [1.2766793872900877, 0.00022192560164779884] 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" 1.1884491147001814 "source-unit" "eV" "source-std-uncert-value" 0.0003472399656112568 } "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" 3.619543239474297 "source-unit" "angstrom" } "host-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-c" { "source-value" 3.619543239474297 "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" [ "Cu" ] } } { "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" 1.2766793872900877 "source-unit" "eV" "source-std-uncert-value" 0.00022192560164779884 } "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" 3.619543239474297 "source-unit" "angstrom" } "host-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "host-c" { "source-value" 3.619543239474297 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.892956540432483 "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" 3.619543239474297 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619543239474297 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619543239474297 "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" [ "Cu" ] } } ]