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: Ni EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000 fcc [3.519999977946282] 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 16:07:19 -1130.859946 2.7962 MDMin: 1 16:07:19 -1131.361237 1.5664 MDMin: 2 16:07:20 -1131.680309 0.4498 MDMin: 3 16:07:20 -1131.748054 0.1852 MDMin: 4 16:07:20 -1131.788057 0.1721 MDMin: 5 16:07:20 -1131.806328 0.1692 MDMin: 6 16:07:21 -1131.815038 0.0720 MDMin: 7 16:07:21 -1131.819865 0.0545 MDMin: 8 16:07:21 -1131.825143 0.0641 MDMin: 9 16:07:23 -1131.829163 0.1345 MDMin: 10 16:07:24 -1131.831217 0.0726 MDMin: 11 16:07:25 -1131.832562 0.0569 MDMin: 12 16:07:26 -1131.834204 0.0628 MDMin: 13 16:07:27 -1131.835665 0.0824 MDMin: 14 16:07:29 -1131.836515 0.0660 MDMin: 15 16:07:31 -1131.837272 0.0507 MDMin: 16 16:07:33 -1131.838186 0.0551 MDMin: 17 16:07:35 -1131.839007 0.0802 MDMin: 18 16:07:36 -1131.839514 0.0549 MDMin: 19 16:07:38 -1131.839984 0.0302 MDMin: 20 16:07:40 -1131.840571 0.0424 MDMin: 21 16:07:41 -1131.841122 0.0494 MDMin: 22 16:07:43 -1131.841466 0.0340 MDMin: 23 16:07:45 -1131.841771 0.0201 MDMin: 24 16:07:46 -1131.842165 0.0241 MDMin: 25 16:07:47 -1131.842551 0.0339 MDMin: 26 16:07:48 -1131.842785 0.0240 MDMin: 27 16:07:49 -1131.842971 0.0147 MDMin: 28 16:07:50 -1131.843228 0.0153 MDMin: 29 16:07:51 -1131.843502 0.0253 MDMin: 30 16:07:53 -1131.843666 0.0195 MDMin: 31 16:07:54 -1131.843769 0.0110 MDMin: 32 16:07:55 -1131.843935 0.0099 MDMin: 33 16:07:56 -1131.844140 0.0167 MDMin: 34 16:07:58 -1131.844272 0.0199 MDMin: 35 16:07:59 -1131.844321 0.0079 MDMin: 36 16:08:00 -1131.844431 0.0138 MDMin: 37 16:08:01 -1131.844584 0.0135 MDMin: 38 16:08:03 -1131.844752 0.0172 MDMin: 39 16:08:05 -1131.844857 0.0272 MDMin: 40 16:08:06 -1131.844869 0.0104 MDMin: 41 16:08:07 -1131.844918 0.0151 MDMin: 42 16:08:09 -1131.844930 0.0083 MDMin: 43 16:08:10 -1131.844967 0.0066 MDMin: 44 16:08:12 -1131.844993 0.0074 MDMin: 45 16:08:13 -1131.845009 0.0039 MDMin: 46 16:08:14 -1131.845030 0.0043 MDMin: 47 16:08:16 -1131.845054 0.0053 MDMin: 48 16:08:17 -1131.845072 0.0068 MDMin: 49 16:08:18 -1131.845082 0.0031 MDMin: 50 16:08:20 -1131.845096 0.0033 MDMin: 51 16:08:20 -1131.845114 0.0044 MDMin: 52 16:08:22 -1131.845127 0.0061 MDMin: 53 16:08:22 -1131.845132 0.0025 MDMin: 54 16:08:24 -1131.845143 0.0105 MDMin: 55 16:08:25 -1131.845157 0.0079 MDMin: 56 16:08:27 -1131.845168 0.0100 MDMin: 57 16:08:27 -1131.845172 0.0053 MDMin: 58 16:08:29 -1131.845178 0.0034 MDMin: 59 16:08:30 -1131.845187 0.0023 MDMin: 60 16:08:31 -1131.845194 0.0035 MDMin: 61 16:08:33 -1131.845197 0.0016 MDMin: 62 16:08:34 -1131.845202 0.0015 MDMin: 63 16:08:36 -1131.845209 0.0014 MDMin: 64 16:08:36 -1131.845215 0.0026 MDMin: 65 16:08:37 -1131.845217 0.0012 MDMin: 66 16:08:39 -1131.845221 0.0011 MDMin: 67 16:08:40 -1131.845227 0.0010 MDMin: 68 16:08:42 -1131.845233 0.0016 MDMin: 69 16:08:43 -1131.845235 0.0009 Optimization terminated successfully. Current function value: 1131.839221 Iterations: 16 Function evaluations: 32 Formation Energy: 1.8420981653032413 Migration Energy: 1.0686813818401788 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:45 -2216.658952 2.7980 MDMin: 1 16:08:47 -2217.160780 1.5667 MDMin: 2 16:08:48 -2217.479956 0.4500 MDMin: 3 16:08:49 -2217.547720 0.1854 MDMin: 4 16:08:51 -2217.587694 0.1727 MDMin: 5 16:08:53 -2217.605918 0.1689 MDMin: 6 16:08:54 -2217.614428 0.0717 MDMin: 7 16:08:56 -2217.618944 0.0543 MDMin: 8 16:08:57 -2217.623788 0.0618 MDMin: 9 16:08:59 -2217.627400 0.1284 MDMin: 10 16:09:00 -2217.629256 0.0669 MDMin: 11 16:09:02 -2217.630527 0.0559 MDMin: 12 16:09:03 -2217.632048 0.0625 MDMin: 13 16:09:04 -2217.633388 0.0798 MDMin: 14 16:09:05 -2217.634210 0.0636 MDMin: 15 16:09:06 -2217.634980 0.0528 MDMin: 16 16:09:08 -2217.635893 0.0576 MDMin: 17 16:09:09 -2217.636715 0.0780 MDMin: 18 16:09:10 -2217.637260 0.0580 MDMin: 19 16:09:11 -2217.637785 0.0353 MDMin: 20 16:09:12 -2217.638427 0.0489 MDMin: 21 16:09:13 -2217.639038 0.0548 MDMin: 22 16:09:14 -2217.639456 0.0412 MDMin: 23 16:09:15 -2217.639838 0.0267 MDMin: 24 16:09:17 -2217.640313 0.0304 MDMin: 25 16:09:19 -2217.640786 0.0412 MDMin: 26 16:09:20 -2217.641109 0.0293 MDMin: 27 16:09:21 -2217.641377 0.0191 MDMin: 28 16:09:22 -2217.641722 0.0190 MDMin: 29 16:09:24 -2217.642090 0.0297 MDMin: 30 16:09:25 -2217.642343 0.0238 MDMin: 31 16:09:26 -2217.642526 0.0133 MDMin: 32 16:09:27 -2217.642775 0.0126 MDMin: 33 16:09:29 -2217.643065 0.0200 MDMin: 34 16:09:30 -2217.643271 0.0197 MDMin: 35 16:09:31 -2217.643391 0.0106 MDMin: 36 16:09:33 -2217.643571 0.0097 MDMin: 37 16:09:34 -2217.643803 0.0126 MDMin: 38 16:09:35 -2217.643977 0.0166 MDMin: 39 16:09:36 -2217.644056 0.0085 MDMin: 40 16:09:38 -2217.644186 0.0129 MDMin: 41 16:09:40 -2217.644366 0.0110 MDMin: 42 16:09:41 -2217.644518 0.0150 MDMin: 43 16:09:42 -2217.644575 0.0072 MDMin: 44 16:09:43 -2217.644656 0.0130 MDMin: 45 16:09:44 -2217.644773 0.0104 MDMin: 46 16:09:46 -2217.644884 0.0105 MDMin: 47 16:09:47 -2217.644931 0.0065 MDMin: 48 16:09:48 -2217.644977 0.0058 MDMin: 49 16:09:50 -2217.645050 0.0115 MDMin: 50 16:09:51 -2217.645134 0.0074 MDMin: 51 16:09:51 -2217.645184 0.0074 MDMin: 52 16:09:53 -2217.645208 0.0049 MDMin: 53 16:09:54 -2217.645258 0.0047 MDMin: 54 16:09:55 -2217.645330 0.0044 MDMin: 55 16:09:55 -2217.645410 0.0065 MDMin: 56 16:09:56 -2217.645440 0.0073 MDMin: 57 16:09:57 -2217.645449 0.0039 MDMin: 58 16:09:58 -2217.645480 0.0038 MDMin: 59 16:10:00 -2217.645507 0.0044 MDMin: 60 16:10:00 -2217.645524 0.0035 MDMin: 61 16:10:01 -2217.645543 0.0034 MDMin: 62 16:10:01 -2217.645566 0.0033 MDMin: 63 16:10:03 -2217.645587 0.0038 MDMin: 64 16:10:03 -2217.645600 0.0031 MDMin: 65 16:10:04 -2217.645614 0.0103 MDMin: 66 16:10:04 -2217.645632 0.0058 MDMin: 67 16:10:05 -2217.645648 0.0030 MDMin: 68 16:10:07 -2217.645659 0.0027 MDMin: 69 16:10:07 -2217.645669 0.0102 MDMin: 70 16:10:08 -2217.645681 0.0055 MDMin: 71 16:10:10 -2217.645695 0.0032 MDMin: 72 16:10:10 -2217.645704 0.0025 MDMin: 73 16:10:11 -2217.645711 0.0021 MDMin: 74 16:10:13 -2217.645720 0.0022 MDMin: 75 16:10:14 -2217.645732 0.0021 MDMin: 76 16:10:15 -2217.645740 0.0025 MDMin: 77 16:10:17 -2217.645745 0.0018 MDMin: 78 16:10:18 -2217.645752 0.0018 MDMin: 79 16:10:20 -2217.645762 0.0016 MDMin: 80 16:10:21 -2217.645770 0.0024 MDMin: 81 16:10:22 -2217.645774 0.0015 MDMin: 82 16:10:24 -2217.645779 0.0015 MDMin: 83 16:10:25 -2217.645787 0.0013 MDMin: 84 16:10:26 -2217.645795 0.0018 MDMin: 85 16:10:28 -2217.645797 0.0012 MDMin: 86 16:10:28 -2217.645800 0.0013 MDMin: 87 16:10:29 -2217.645806 0.0012 MDMin: 88 16:10:30 -2217.645812 0.0013 MDMin: 89 16:10:31 -2217.645815 0.0011 MDMin: 90 16:10:31 -2217.645817 0.0011 MDMin: 91 16:10:32 -2217.645821 0.0010 MDMin: 92 16:10:33 -2217.645827 0.0010 Optimization terminated successfully. Current function value: 2217.639781 Iterations: 15 Function evaluations: 30 Formation Energy: 1.841890645964213 Migration Energy: 1.0683291330442444 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:10:37 -3836.459011 2.7979 MDMin: 1 16:10:38 -3836.960835 1.5667 MDMin: 2 16:10:38 -3837.279992 0.4499 MDMin: 3 16:10:39 -3837.347736 0.1854 MDMin: 4 16:10:40 -3837.387681 0.1727 MDMin: 5 16:10:41 -3837.405844 0.1689 MDMin: 6 16:10:41 -3837.414370 0.0709 MDMin: 7 16:10:42 -3837.418909 0.0542 MDMin: 8 16:10:43 -3837.423735 0.0625 MDMin: 9 16:10:44 -3837.427232 0.1289 MDMin: 10 16:10:45 -3837.429002 0.0616 MDMin: 11 16:10:46 -3837.430284 0.0568 MDMin: 12 16:10:46 -3837.431735 0.0644 MDMin: 13 16:10:48 -3837.432925 0.0754 MDMin: 14 16:10:48 -3837.433671 0.0571 MDMin: 15 16:10:49 -3837.434434 0.0530 MDMin: 16 16:10:50 -3837.435294 0.0596 MDMin: 17 16:10:51 -3837.436010 0.0710 MDMin: 18 16:10:52 -3837.436497 0.0507 MDMin: 19 16:10:53 -3837.437018 0.0355 MDMin: 20 16:10:53 -3837.437628 0.0518 MDMin: 21 16:10:54 -3837.438161 0.0520 MDMin: 22 16:10:55 -3837.438532 0.0353 MDMin: 23 16:10:57 -3837.438923 0.0276 MDMin: 24 16:10:57 -3837.439390 0.0337 MDMin: 25 16:10:58 -3837.439811 0.0413 MDMin: 26 16:10:59 -3837.440100 0.0250 MDMin: 27 16:11:00 -3837.440391 0.0209 MDMin: 28 16:11:00 -3837.440748 0.0224 MDMin: 29 16:11:00 -3837.441085 0.0315 MDMin: 30 16:11:01 -3837.441316 0.0196 MDMin: 31 16:11:02 -3837.441532 0.0151 MDMin: 32 16:11:03 -3837.441803 0.0152 MDMin: 33 16:11:03 -3837.442079 0.0230 MDMin: 34 16:11:03 -3837.442270 0.0163 MDMin: 35 16:11:04 -3837.442429 0.0109 MDMin: 36 16:11:05 -3837.442636 0.0103 MDMin: 37 16:11:05 -3837.442865 0.0162 MDMin: 38 16:11:06 -3837.443030 0.0141 MDMin: 39 16:11:07 -3837.443146 0.0090 MDMin: 40 16:11:07 -3837.443304 0.0084 MDMin: 41 16:11:07 -3837.443496 0.0112 MDMin: 42 16:11:08 -3837.443642 0.0140 MDMin: 43 16:11:08 -3837.443729 0.0121 MDMin: 44 16:11:09 -3837.443850 0.0081 MDMin: 45 16:11:10 -3837.444007 0.0086 MDMin: 46 16:11:11 -3837.444137 0.0130 MDMin: 47 16:11:11 -3837.444204 0.0124 MDMin: 48 16:11:11 -3837.444295 0.0120 MDMin: 49 16:11:12 -3837.444419 0.0087 MDMin: 50 16:11:12 -3837.444530 0.0109 MDMin: 51 16:11:12 -3837.444587 0.0059 MDMin: 52 16:11:13 -3837.444651 0.0056 MDMin: 53 16:11:13 -3837.444742 0.0057 MDMin: 54 16:11:13 -3837.444835 0.0110 MDMin: 55 16:11:13 -3837.444888 0.0058 MDMin: 56 16:11:14 -3837.444931 0.0049 MDMin: 57 16:11:14 -3837.444997 0.0048 MDMin: 58 16:11:14 -3837.445078 0.0059 MDMin: 59 16:11:14 -3837.445133 0.0069 MDMin: 60 16:11:14 -3837.445161 0.0041 MDMin: 61 16:11:14 -3837.445211 0.0040 MDMin: 62 16:11:15 -3837.445282 0.0044 MDMin: 63 16:11:15 -3837.445346 0.0081 MDMin: 64 16:11:16 -3837.445369 0.0037 MDMin: 65 16:11:16 -3837.445400 0.0035 MDMin: 66 16:11:17 -3837.445447 0.0037 MDMin: 67 16:11:18 -3837.445496 0.0053 MDMin: 68 16:11:19 -3837.445520 0.0038 MDMin: 69 16:11:20 -3837.445537 0.0031 MDMin: 70 16:11:20 -3837.445569 0.0030 MDMin: 71 16:11:21 -3837.445613 0.0030 MDMin: 72 16:11:21 -3837.445650 0.0056 MDMin: 73 16:11:22 -3837.445662 0.0027 MDMin: 74 16:11:22 -3837.445683 0.0026 MDMin: 75 16:11:23 -3837.445716 0.0101 MDMin: 76 16:11:23 -3837.445748 0.0086 MDMin: 77 16:11:24 -3837.445761 0.0029 MDMin: 78 16:11:25 -3837.445770 0.0023 MDMin: 79 16:11:25 -3837.445788 0.0022 MDMin: 80 16:11:26 -3837.445815 0.0100 MDMin: 81 16:11:26 -3837.445842 0.0096 MDMin: 82 16:11:26 -3837.445850 0.0028 MDMin: 83 16:11:26 -3837.445857 0.0020 MDMin: 84 16:11:27 -3837.445871 0.0020 MDMin: 85 16:11:27 -3837.445891 0.0019 MDMin: 86 16:11:27 -3837.445912 0.0029 MDMin: 87 16:11:27 -3837.445918 0.0017 MDMin: 88 16:11:28 -3837.445922 0.0017 MDMin: 89 16:11:28 -3837.445932 0.0016 MDMin: 90 16:11:28 -3837.445948 0.0016 MDMin: 91 16:11:28 -3837.445967 0.0015 MDMin: 92 16:11:28 -3837.445986 0.0031 MDMin: 93 16:11:29 -3837.445989 0.0014 MDMin: 94 16:11:29 -3837.445992 0.0013 MDMin: 95 16:11:29 -3837.445999 0.0013 MDMin: 96 16:11:29 -3837.446009 0.0012 MDMin: 97 16:11:29 -3837.446022 0.0012 MDMin: 98 16:11:30 -3837.446036 0.0019 MDMin: 99 16:11:30 -3837.446040 0.0021 MDMin: 100 16:11:30 -3837.446041 0.0010 MDMin: 101 16:11:30 -3837.446046 0.0011 MDMin: 102 16:11:30 -3837.446049 0.0010 Optimization terminated successfully. Current function value: 3837.439981 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8418327663416676 Migration Energy: 1.068186867492841 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.0686813818401788, 1.8420981653032413] [5, 1.0683291330442444, 1.841890645964213] [6, 1.068186867492841, 1.8418327663416676] [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: [1.0686813818401788, 1.0683291330442444] Fitting Results: (array([1.06795956, 0.04619656]), 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: [1.0683291330442444, 1.068186867492841] Fitting Results: (array([1.06799145, 0.04221066]), 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: [1.0686813818401788, 1.0683291330442444, 1.068186867492841] Fitting Results: (array([1.06797358, 0.04518296]), array([5.51094511e-11]), 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: [1.8420981653032413, 1.841890645964213] Fitting Results: (array([1.84167292, 0.02721565]), 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: [1.841890645964213, 1.8418327663416676] Fitting Results: (array([1.84175326, 0.01717307]), 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: [1.8420981653032413, 1.841890645964213, 1.8418327663416676] Fitting Results: (array([1.84170826, 0.02466184]), array([3.49834314e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.067991447779375, 1.7862881921848484e-05] Vacancy Formation Energy: [1.841753261365644, 4.500592454204089e-05] 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" 1.067991447779375 "source-unit" "eV" "source-std-uncert-value" 1.7862881921848484e-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" 3.519999977946282 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999977946282 "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" [ "Ni" ] } } { "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" 1.841753261365644 "source-unit" "eV" "source-std-uncert-value" 4.500592454204089e-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" [ "fcc" ] } "host-a" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "host-c" { "source-value" 3.519999977946282 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.800000003845906 "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" 3.519999977946282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.519999977946282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.519999977946282 "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" [ "Ni" ] } } ]