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 SNAP_ZuoChenLi_2019quadratic_Cu__MO_265210066873_000 fcc [3.635521709918977] 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 12:49:30 -1043.303267 1.6718 MDMin: 1 12:49:31 -1043.504458 1.2505 MDMin: 2 12:49:33 -1043.778437 0.3928 MDMin: 3 12:49:34 -1043.867820 0.1368 MDMin: 4 12:49:36 -1043.887136 0.1603 MDMin: 5 12:49:37 -1043.893300 0.0591 MDMin: 6 12:49:40 -1043.898775 0.0501 MDMin: 7 12:49:41 -1043.903719 0.0604 MDMin: 8 12:49:43 -1043.906925 0.1296 MDMin: 9 12:49:43 -1043.907831 0.0386 MDMin: 10 12:49:46 -1043.909060 0.0462 MDMin: 11 12:49:48 -1043.910314 0.0488 MDMin: 12 12:49:49 -1043.911323 0.0534 MDMin: 13 12:49:50 -1043.911954 0.0335 MDMin: 14 12:49:51 -1043.912546 0.0234 MDMin: 15 12:49:52 -1043.913225 0.0223 MDMin: 16 12:49:54 -1043.913911 0.0279 MDMin: 17 12:49:55 -1043.914422 0.0268 MDMin: 18 12:49:57 -1043.914729 0.0150 MDMin: 19 12:49:59 -1043.915058 0.0137 MDMin: 20 12:50:01 -1043.915440 0.0154 MDMin: 21 12:50:02 -1043.915798 0.0242 MDMin: 22 12:50:03 -1043.916013 0.0200 MDMin: 23 12:50:04 -1043.916151 0.0097 MDMin: 24 12:50:05 -1043.916336 0.0092 MDMin: 25 12:50:07 -1043.916559 0.0108 MDMin: 26 12:50:09 -1043.916767 0.0163 MDMin: 27 12:50:10 -1043.916869 0.0116 MDMin: 28 12:50:12 -1043.916935 0.0069 MDMin: 29 12:50:13 -1043.917036 0.0064 MDMin: 30 12:50:14 -1043.917165 0.0060 MDMin: 31 12:50:15 -1043.917300 0.0083 MDMin: 32 12:50:17 -1043.917381 0.0106 MDMin: 33 12:50:19 -1043.917397 0.0051 MDMin: 34 12:50:21 -1043.917441 0.0046 MDMin: 35 12:50:23 -1043.917485 0.0044 MDMin: 36 12:50:25 -1043.917529 0.0045 MDMin: 37 12:50:27 -1043.917566 0.0040 MDMin: 38 12:50:28 -1043.917593 0.0037 MDMin: 39 12:50:30 -1043.917617 0.0033 MDMin: 40 12:50:31 -1043.917643 0.0031 MDMin: 41 12:50:32 -1043.917669 0.0030 MDMin: 42 12:50:34 -1043.917689 0.0034 MDMin: 43 12:50:36 -1043.917703 0.0025 MDMin: 44 12:50:38 -1043.917717 0.0022 MDMin: 45 12:50:41 -1043.917733 0.0022 MDMin: 46 12:50:43 -1043.917748 0.0025 MDMin: 47 12:50:45 -1043.917759 0.0022 MDMin: 48 12:50:47 -1043.917766 0.0034 MDMin: 49 12:50:48 -1043.917774 0.0019 MDMin: 50 12:50:49 -1043.917785 0.0016 MDMin: 51 12:50:51 -1043.917794 0.0029 MDMin: 52 12:50:53 -1043.917801 0.0017 MDMin: 53 12:50:55 -1043.917804 0.0024 MDMin: 54 12:50:57 -1043.917809 0.0018 MDMin: 55 12:50:59 -1043.917816 0.0023 MDMin: 56 12:51:01 -1043.917823 0.0019 MDMin: 57 12:51:02 -1043.917828 0.0014 MDMin: 58 12:51:05 -1043.917830 0.0020 MDMin: 59 12:51:07 -1043.917833 0.0015 MDMin: 60 12:51:08 -1043.917838 0.0019 MDMin: 61 12:51:10 -1043.917843 0.0019 MDMin: 62 12:51:13 -1043.917847 0.0025 MDMin: 63 12:51:14 -1043.917850 0.0013 MDMin: 64 12:51:15 -1043.917852 0.0015 MDMin: 65 12:51:16 -1043.917854 0.0014 MDMin: 66 12:51:18 -1043.917856 0.0010 MDMin: 67 12:51:20 -1043.917858 0.0017 MDMin: 68 12:51:23 -1043.917860 0.0012 MDMin: 69 12:51:26 -1043.917861 0.0014 MDMin: 70 12:51:27 -1043.917862 0.0013 MDMin: 71 12:51:30 -1043.917864 0.0014 MDMin: 72 12:51:31 -1043.917865 0.0013 MDMin: 73 12:51:33 -1043.917867 0.0009 Optimization terminated successfully. Current function value: 1043.914541 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1499743056635907 Migration Energy: 0.7299527436309745 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:51:48 -2043.985783 1.6704 MDMin: 1 12:51:50 -2044.186676 1.2494 MDMin: 2 12:51:52 -2044.460211 0.3922 MDMin: 3 12:51:55 -2044.549399 0.1364 MDMin: 4 12:51:58 -2044.568698 0.1599 MDMin: 5 12:52:00 -2044.574843 0.0592 MDMin: 6 12:52:04 -2044.580209 0.0507 MDMin: 7 12:52:07 -2044.584940 0.0608 MDMin: 8 12:52:09 -2044.587875 0.1270 MDMin: 9 12:52:11 -2044.588680 0.0381 MDMin: 10 12:52:14 -2044.589886 0.0429 MDMin: 11 12:52:17 -2044.591131 0.0457 MDMin: 12 12:52:19 -2044.592150 0.0495 MDMin: 13 12:52:22 -2044.592790 0.0338 MDMin: 14 12:52:25 -2044.593390 0.0229 MDMin: 15 12:52:27 -2044.594092 0.0210 MDMin: 16 12:52:30 -2044.594836 0.0269 MDMin: 17 12:52:32 -2044.595441 0.0301 MDMin: 18 12:52:33 -2044.595811 0.0196 MDMin: 19 12:52:35 -2044.596172 0.0168 MDMin: 20 12:52:37 -2044.596594 0.0179 MDMin: 21 12:52:38 -2044.597025 0.0258 MDMin: 22 12:52:41 -2044.597340 0.0278 MDMin: 23 12:52:43 -2044.597543 0.0134 MDMin: 24 12:52:44 -2044.597783 0.0108 MDMin: 25 12:52:48 -2044.598075 0.0138 MDMin: 26 12:52:49 -2044.598369 0.0209 MDMin: 27 12:52:52 -2044.598567 0.0202 MDMin: 28 12:52:55 -2044.598687 0.0083 MDMin: 29 12:52:59 -2044.598847 0.0074 MDMin: 30 12:53:01 -2044.599051 0.0082 MDMin: 31 12:53:03 -2044.599264 0.0150 MDMin: 32 12:53:06 -2044.599403 0.0172 MDMin: 33 12:53:10 -2044.599463 0.0060 MDMin: 34 12:53:13 -2044.599564 0.0058 MDMin: 35 12:53:16 -2044.599701 0.0053 MDMin: 36 12:53:18 -2044.599863 0.0052 MDMin: 37 12:53:20 -2044.600033 0.0095 MDMin: 38 12:53:23 -2044.600128 0.0178 MDMin: 39 12:53:26 -2044.600139 0.0110 MDMin: 40 12:53:28 -2044.600176 0.0051 MDMin: 41 12:53:31 -2044.600210 0.0040 MDMin: 42 12:53:33 -2044.600258 0.0036 MDMin: 43 12:53:35 -2044.600319 0.0037 MDMin: 44 12:53:37 -2044.600381 0.0067 MDMin: 45 12:53:39 -2044.600417 0.0078 MDMin: 46 12:53:42 -2044.600429 0.0031 MDMin: 47 12:53:45 -2044.600456 0.0027 MDMin: 48 12:53:47 -2044.600490 0.0028 MDMin: 49 12:53:49 -2044.600526 0.0043 MDMin: 50 12:53:51 -2044.600553 0.0063 MDMin: 51 12:53:53 -2044.600562 0.0023 MDMin: 52 12:53:55 -2044.600579 0.0022 MDMin: 53 12:53:57 -2044.600601 0.0029 MDMin: 54 12:53:59 -2044.600627 0.0023 MDMin: 55 12:54:02 -2044.600656 0.0032 MDMin: 56 12:54:03 -2044.600674 0.0073 MDMin: 57 12:54:06 -2044.600691 0.0027 MDMin: 58 12:54:09 -2044.600695 0.0018 MDMin: 59 12:54:11 -2044.600702 0.0014 MDMin: 60 12:54:12 -2044.600711 0.0021 MDMin: 61 12:54:15 -2044.600722 0.0019 MDMin: 62 12:54:18 -2044.600732 0.0033 MDMin: 63 12:54:20 -2044.600737 0.0016 MDMin: 64 12:54:22 -2044.600739 0.0017 MDMin: 65 12:54:24 -2044.600743 0.0015 MDMin: 66 12:54:27 -2044.600748 0.0018 MDMin: 67 12:54:29 -2044.600755 0.0018 MDMin: 68 12:54:32 -2044.600760 0.0027 MDMin: 69 12:54:33 -2044.600762 0.0014 MDMin: 70 12:54:35 -2044.600765 0.0015 MDMin: 71 12:54:37 -2044.600768 0.0016 MDMin: 72 12:54:38 -2044.600772 0.0016 MDMin: 73 12:54:41 -2044.600775 0.0016 MDMin: 74 12:54:42 -2044.600777 0.0012 MDMin: 75 12:54:44 -2044.600779 0.0015 MDMin: 76 12:54:46 -2044.600781 0.0013 MDMin: 77 12:54:49 -2044.600783 0.0015 MDMin: 78 12:54:51 -2044.600785 0.0014 MDMin: 79 12:54:53 -2044.600787 0.0010 MDMin: 80 12:54:56 -2044.600788 0.0015 MDMin: 81 12:54:57 -2044.600789 0.0012 MDMin: 82 12:54:58 -2044.600791 0.0014 MDMin: 83 12:55:01 -2044.600792 0.0013 MDMin: 84 12:55:03 -2044.600794 0.0013 MDMin: 85 12:55:07 -2044.600795 0.0012 MDMin: 86 12:55:09 -2044.600796 0.0013 MDMin: 87 12:55:12 -2044.600797 0.0012 MDMin: 88 12:55:15 -2044.600799 0.0013 MDMin: 89 12:55:17 -2044.600800 0.0012 MDMin: 90 12:55:20 -2044.600801 0.0009 Optimization terminated successfully. Current function value: 2044.597455 Iterations: 15 Function evaluations: 30 Formation Energy: 1.149696698431626 Migration Energy: 0.729082309252135 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:55:40 -3536.806052 1.6706 MDMin: 1 12:55:43 -3537.007006 1.2495 MDMin: 2 12:55:46 -3537.280561 0.3921 MDMin: 3 12:55:49 -3537.369705 0.1363 MDMin: 4 12:55:54 -3537.388971 0.1598 MDMin: 5 12:55:59 -3537.395109 0.0593 MDMin: 6 12:56:02 -3537.400481 0.0506 MDMin: 7 12:56:04 -3537.405213 0.0608 MDMin: 8 12:56:08 -3537.408121 0.1273 MDMin: 9 12:56:10 -3537.408895 0.0384 MDMin: 10 12:56:12 -3537.410079 0.0421 MDMin: 11 12:56:16 -3537.411284 0.0444 MDMin: 12 12:56:22 -3537.412258 0.0484 MDMin: 13 12:56:24 -3537.412865 0.0325 MDMin: 14 12:56:26 -3537.413436 0.0223 MDMin: 15 12:56:28 -3537.414102 0.0199 MDMin: 16 12:56:32 -3537.414802 0.0250 MDMin: 17 12:56:36 -3537.415365 0.0302 MDMin: 18 12:56:39 -3537.415711 0.0189 MDMin: 19 12:56:42 -3537.416057 0.0160 MDMin: 20 12:56:44 -3537.416465 0.0177 MDMin: 21 12:56:48 -3537.416880 0.0250 MDMin: 22 12:56:51 -3537.417187 0.0264 MDMin: 23 12:56:55 -3537.417390 0.0130 MDMin: 24 12:56:59 -3537.417628 0.0103 MDMin: 25 12:57:03 -3537.417921 0.0130 MDMin: 26 12:57:06 -3537.418218 0.0187 MDMin: 27 12:57:10 -3537.418424 0.0179 MDMin: 28 12:57:14 -3537.418556 0.0081 MDMin: 29 12:57:19 -3537.418727 0.0071 MDMin: 30 12:57:24 -3537.418944 0.0075 MDMin: 31 12:57:28 -3537.419172 0.0126 MDMin: 32 12:57:32 -3537.419326 0.0128 MDMin: 33 12:57:35 -3537.419407 0.0059 MDMin: 34 12:57:39 -3537.419526 0.0059 MDMin: 35 12:57:43 -3537.419688 0.0053 MDMin: 36 12:57:47 -3537.419874 0.0062 MDMin: 37 12:57:51 -3537.420024 0.0126 MDMin: 38 12:57:54 -3537.420074 0.0048 MDMin: 39 12:57:56 -3537.420153 0.0045 MDMin: 40 12:57:59 -3537.420263 0.0044 MDMin: 41 12:58:03 -3537.420397 0.0039 MDMin: 42 12:58:08 -3537.420531 0.0058 MDMin: 43 12:58:11 -3537.420591 0.0067 MDMin: 44 12:58:14 -3537.420608 0.0035 MDMin: 45 12:58:19 -3537.420652 0.0037 MDMin: 46 12:58:22 -3537.420709 0.0038 MDMin: 47 12:58:27 -3537.420773 0.0036 MDMin: 48 12:58:31 -3537.420831 0.0044 MDMin: 49 12:58:35 -3537.420864 0.0033 MDMin: 50 12:58:39 -3537.420895 0.0029 MDMin: 51 12:58:43 -3537.420935 0.0033 MDMin: 52 12:58:47 -3537.420981 0.0027 MDMin: 53 12:58:49 -3537.421026 0.0031 MDMin: 54 12:58:52 -3537.421051 0.0025 MDMin: 55 12:58:56 -3537.421071 0.0029 MDMin: 56 12:59:00 -3537.421099 0.0023 MDMin: 57 12:59:04 -3537.421133 0.0024 MDMin: 58 12:59:09 -3537.421167 0.0027 MDMin: 59 12:59:13 -3537.421188 0.0024 MDMin: 60 12:59:18 -3537.421201 0.0023 MDMin: 61 12:59:21 -3537.421219 0.0020 MDMin: 62 12:59:25 -3537.421245 0.0023 MDMin: 63 12:59:29 -3537.421272 0.0021 MDMin: 64 12:59:32 -3537.421296 0.0024 MDMin: 65 12:59:36 -3537.421305 0.0022 MDMin: 66 12:59:41 -3537.421317 0.0017 MDMin: 67 12:59:43 -3537.421334 0.0021 MDMin: 68 12:59:47 -3537.421354 0.0020 MDMin: 69 12:59:51 -3537.421372 0.0032 MDMin: 70 12:59:55 -3537.421381 0.0017 MDMin: 71 13:00:00 -3537.421387 0.0018 MDMin: 72 13:00:04 -3537.421396 0.0016 MDMin: 73 13:00:10 -3537.421408 0.0019 MDMin: 74 13:00:15 -3537.421422 0.0019 MDMin: 75 13:00:18 -3537.421433 0.0021 MDMin: 76 13:00:21 -3537.421437 0.0013 MDMin: 77 13:00:23 -3537.421443 0.0017 MDMin: 78 13:00:27 -3537.421451 0.0016 MDMin: 79 13:00:29 -3537.421460 0.0021 MDMin: 80 13:00:32 -3537.421469 0.0056 MDMin: 81 13:00:34 -3537.421473 0.0016 MDMin: 82 13:00:37 -3537.421476 0.0015 MDMin: 83 13:00:40 -3537.421481 0.0015 MDMin: 84 13:00:42 -3537.421486 0.0016 MDMin: 85 13:00:46 -3537.421491 0.0025 MDMin: 86 13:00:50 -3537.421495 0.0014 MDMin: 87 13:00:53 -3537.421497 0.0015 MDMin: 88 13:00:57 -3537.421500 0.0014 MDMin: 89 13:01:02 -3537.421504 0.0015 MDMin: 90 13:01:06 -3537.421508 0.0016 MDMin: 91 13:01:08 -3537.421511 0.0014 MDMin: 92 13:01:11 -3537.421513 0.0013 MDMin: 93 13:01:14 -3537.421515 0.0014 MDMin: 94 13:01:18 -3537.421518 0.0014 MDMin: 95 13:01:22 -3537.421522 0.0015 MDMin: 96 13:01:25 -3537.421524 0.0013 MDMin: 97 13:01:29 -3537.421526 0.0011 MDMin: 98 13:01:32 -3537.421528 0.0014 MDMin: 99 13:01:35 -3537.421530 0.0013 MDMin: 100 13:01:38 -3537.421532 0.0014 MDMin: 101 13:01:41 -3537.421534 0.0013 MDMin: 102 13:01:44 -3537.421536 0.0012 MDMin: 103 13:01:47 -3537.421537 0.0012 MDMin: 104 13:01:52 -3537.421539 0.0013 MDMin: 105 13:01:57 -3537.421540 0.0013 MDMin: 106 13:02:00 -3537.421542 0.0013 MDMin: 107 13:02:03 -3537.421543 0.0012 MDMin: 108 13:02:05 -3537.421544 0.0012 MDMin: 109 13:02:08 -3537.421545 0.0012 MDMin: 110 13:02:11 -3537.421547 0.0013 MDMin: 111 13:02:16 -3537.421548 0.0012 MDMin: 112 13:02:19 -3537.421549 0.0012 MDMin: 113 13:02:23 -3537.421550 0.0012 MDMin: 114 13:02:28 -3537.421551 0.0012 MDMin: 115 13:02:32 -3537.421552 0.0012 MDMin: 116 13:02:35 -3537.421553 0.0012 MDMin: 117 13:02:38 -3537.421554 0.0012 MDMin: 118 13:02:41 -3537.421555 0.0012 MDMin: 119 13:02:45 -3537.421555 0.0011 MDMin: 120 13:02:48 -3537.421556 0.0012 MDMin: 121 13:02:51 -3537.421557 0.0012 MDMin: 122 13:02:53 -3537.421558 0.0012 MDMin: 123 13:02:58 -3537.421558 0.0011 MDMin: 124 13:03:02 -3537.421559 0.0011 MDMin: 125 13:03:05 -3537.421559 0.0011 MDMin: 126 13:03:10 -3537.421560 0.0011 MDMin: 127 13:03:13 -3537.421561 0.0011 MDMin: 128 13:03:18 -3537.421561 0.0011 MDMin: 129 13:03:20 -3537.421562 0.0011 MDMin: 130 13:03:22 -3537.421562 0.0011 MDMin: 131 13:03:26 -3537.421563 0.0011 MDMin: 132 13:03:30 -3537.421564 0.0011 MDMin: 133 13:03:33 -3537.421564 0.0011 MDMin: 134 13:03:35 -3537.421564 0.0011 MDMin: 135 13:03:38 -3537.421565 0.0011 MDMin: 136 13:03:40 -3537.421565 0.0011 MDMin: 137 13:03:43 -3537.421566 0.0011 MDMin: 138 13:03:46 -3537.421566 0.0011 MDMin: 139 13:03:50 -3537.421566 0.0011 MDMin: 140 13:03:53 -3537.421567 0.0011 MDMin: 141 13:03:56 -3537.421567 0.0011 MDMin: 142 13:04:01 -3537.421568 0.0011 MDMin: 143 13:04:05 -3537.421568 0.0011 MDMin: 144 13:04:07 -3537.421568 0.0011 MDMin: 145 13:04:11 -3537.421568 0.0011 MDMin: 146 13:04:13 -3537.421569 0.0011 MDMin: 147 13:04:16 -3537.421569 0.0010 MDMin: 148 13:04:18 -3537.421569 0.0010 MDMin: 149 13:04:22 -3537.421569 0.0010 MDMin: 150 13:04:25 -3537.421570 0.0010 MDMin: 151 13:04:28 -3537.421570 0.0010 MDMin: 152 13:04:32 -3537.421570 0.0010 MDMin: 153 13:04:35 -3537.421570 0.0010 MDMin: 154 13:04:37 -3537.421571 0.0010 MDMin: 155 13:04:40 -3537.421571 0.0010 MDMin: 156 13:04:44 -3537.421571 0.0010 MDMin: 157 13:04:47 -3537.421571 0.0010 MDMin: 158 13:04:51 -3537.421571 0.0010 MDMin: 159 13:04:55 -3537.421572 0.0010 MDMin: 160 13:04:58 -3537.421572 0.0010 MDMin: 161 13:05:02 -3537.421572 0.0010 MDMin: 162 13:05:07 -3537.421572 0.0010 MDMin: 163 13:05:10 -3537.421572 0.0010 MDMin: 164 13:05:13 -3537.421572 0.0010 Optimization terminated successfully. Current function value: 3537.418205 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1495671908069198 Migration Energy: 0.7288003842613762 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7299527436309745, 1.1499743056635907] [5, 0.729082309252135, 1.149696698431626] [6, 0.7288003842613762, 1.1495671908069198] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.7299527436309745, 0.729082309252135] Fitting Results: (array([0.72816907, 0.11415533]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.729082309252135, 0.7288003842613762] Fitting Results: (array([0.72841312, 0.08364807]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7299527436309745, 0.729082309252135, 0.7288003842613762] Fitting Results: (array([0.72827641, 0.1063974 ]), array([3.22833337e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.1499743056635907, 1.149696698431626] Fitting Results: (array([1.14940544, 0.03640751]), 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: [1.149696698431626, 1.1495671908069198] Fitting Results: (array([1.1493893 , 0.03842534]), 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: [1.1499743056635907, 1.149696698431626, 1.1495671908069198] Fitting Results: (array([1.14939834, 0.03692064]), array([1.4123513e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7284131246586856, 0.00013671862208552987] Vacancy Formation Energy: [1.149389295718038, 9.042944205894798e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.7284131246586856 "source-unit" "eV" "source-std-uncert-value" 0.00013671862208552987 } "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" 3.635521709918977 "source-unit" "angstrom" } "host-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-c" { "source-value" 3.635521709918977 "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" 1.149389295718038 "source-unit" "eV" "source-std-uncert-value" 9.042944205894798e-06 } "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" 3.635521709918977 "source-unit" "angstrom" } "host-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "host-c" { "source-value" 3.635521709918977 "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" -16.404619108477753 "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" 3.635521709918977 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.635521709918977 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.635521709918977 "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" ] } } ]