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 EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 fcc [3.620000052452088] 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 11:45:42 -900.042748 2.6729 MDMin: 1 11:45:43 -900.519234 1.6999 MDMin: 2 11:45:43 -900.914646 0.3578 MDMin: 3 11:45:43 -900.977343 0.2361 MDMin: 4 11:45:43 -901.010010 0.1131 MDMin: 5 11:45:44 -901.022403 0.2136 MDMin: 6 11:45:44 -901.034490 0.0496 MDMin: 7 11:45:45 -901.039748 0.0463 MDMin: 8 11:45:45 -901.045455 0.0356 MDMin: 9 11:45:45 -901.050250 0.0639 MDMin: 10 11:45:46 -901.052850 0.0953 MDMin: 11 11:45:46 -901.054198 0.0306 MDMin: 12 11:45:47 -901.055796 0.0259 MDMin: 13 11:45:48 -901.057447 0.0298 MDMin: 14 11:45:48 -901.058908 0.0527 MDMin: 15 11:45:50 -901.059774 0.0434 MDMin: 16 11:45:50 -901.060298 0.0175 MDMin: 17 11:45:51 -901.060987 0.0147 MDMin: 18 11:45:51 -901.061814 0.0195 MDMin: 19 11:45:52 -901.062548 0.0328 MDMin: 20 11:45:52 -901.062931 0.0170 MDMin: 21 11:45:53 -901.063204 0.0108 MDMin: 22 11:45:53 -901.063578 0.0089 MDMin: 23 11:45:53 -901.064035 0.0108 MDMin: 24 11:45:54 -901.064447 0.0154 MDMin: 25 11:45:54 -901.064637 0.0134 MDMin: 26 11:45:55 -901.064741 0.0071 MDMin: 27 11:45:55 -901.064904 0.0062 MDMin: 28 11:45:56 -901.065120 0.0068 MDMin: 29 11:45:57 -901.065330 0.0099 MDMin: 30 11:45:57 -901.065426 0.0089 MDMin: 31 11:45:57 -901.065462 0.0053 MDMin: 32 11:45:57 -901.065538 0.0044 MDMin: 33 11:45:58 -901.065642 0.0049 MDMin: 34 11:45:58 -901.065737 0.0062 MDMin: 35 11:45:59 -901.065788 0.0056 MDMin: 36 11:46:00 -901.065812 0.0036 MDMin: 37 11:46:01 -901.065853 0.0033 MDMin: 38 11:46:02 -901.065909 0.0032 MDMin: 39 11:46:03 -901.065972 0.0029 MDMin: 40 11:46:04 -901.066023 0.0065 MDMin: 41 11:46:05 -901.066033 0.0023 MDMin: 42 11:46:06 -901.066052 0.0021 MDMin: 43 11:46:07 -901.066073 0.0021 MDMin: 44 11:46:08 -901.066097 0.0026 MDMin: 45 11:46:09 -901.066112 0.0045 MDMin: 46 11:46:10 -901.066114 0.0027 MDMin: 47 11:46:11 -901.066119 0.0018 MDMin: 48 11:46:11 -901.066124 0.0015 MDMin: 49 11:46:12 -901.066130 0.0013 MDMin: 50 11:46:13 -901.066138 0.0013 MDMin: 51 11:46:14 -901.066146 0.0016 MDMin: 52 11:46:15 -901.066150 0.0015 MDMin: 53 11:46:16 -901.066151 0.0010 MDMin: 54 11:46:17 -901.066153 0.0010 MDMin: 55 11:46:19 -901.066158 0.0009 Optimization terminated successfully. Current function value: 901.065641 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1297083238312098 Migration Energy: 0.5046357455667021 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:22 -1763.801486 2.6755 MDMin: 1 11:46:22 -1764.278909 1.7011 MDMin: 2 11:46:24 -1764.674579 0.3595 MDMin: 3 11:46:24 -1764.737356 0.2350 MDMin: 4 11:46:25 -1764.770283 0.1117 MDMin: 5 11:46:26 -1764.782798 0.2143 MDMin: 6 11:46:26 -1764.794813 0.0497 MDMin: 7 11:46:27 -1764.799776 0.0471 MDMin: 8 11:46:28 -1764.805068 0.0353 MDMin: 9 11:46:29 -1764.809478 0.0640 MDMin: 10 11:46:30 -1764.811973 0.0880 MDMin: 11 11:46:31 -1764.813271 0.0245 MDMin: 12 11:46:32 -1764.814826 0.0218 MDMin: 13 11:46:33 -1764.816564 0.0278 MDMin: 14 11:46:34 -1764.818202 0.0454 MDMin: 15 11:46:35 -1764.819215 0.0513 MDMin: 16 11:46:36 -1764.819728 0.0161 MDMin: 17 11:46:37 -1764.820474 0.0135 MDMin: 18 11:46:38 -1764.821429 0.0177 MDMin: 19 11:46:39 -1764.822381 0.0332 MDMin: 20 11:46:40 -1764.822953 0.0254 MDMin: 21 11:46:41 -1764.823234 0.0101 MDMin: 22 11:46:43 -1764.823694 0.0093 MDMin: 23 11:46:43 -1764.824313 0.0093 MDMin: 24 11:46:44 -1764.824999 0.0117 MDMin: 25 11:46:45 -1764.825518 0.0276 MDMin: 26 11:46:45 -1764.825639 0.0082 MDMin: 27 11:46:46 -1764.825907 0.0075 MDMin: 28 11:46:48 -1764.826234 0.0088 MDMin: 29 11:46:49 -1764.826546 0.0124 MDMin: 30 11:46:50 -1764.826717 0.0109 MDMin: 31 11:46:51 -1764.826831 0.0068 MDMin: 32 11:46:52 -1764.826992 0.0059 MDMin: 33 11:46:53 -1764.827205 0.0070 MDMin: 34 11:46:54 -1764.827415 0.0102 MDMin: 35 11:46:55 -1764.827535 0.0097 MDMin: 36 11:46:56 -1764.827592 0.0050 MDMin: 37 11:46:57 -1764.827692 0.0048 MDMin: 38 11:46:58 -1764.827835 0.0046 MDMin: 39 11:46:59 -1764.828000 0.0043 MDMin: 40 11:47:00 -1764.828183 0.0044 MDMin: 41 11:47:01 -1764.828313 0.0109 MDMin: 42 11:47:02 -1764.828336 0.0049 MDMin: 43 11:47:03 -1764.828387 0.0043 MDMin: 44 11:47:04 -1764.828417 0.0030 MDMin: 45 11:47:05 -1764.828455 0.0034 MDMin: 46 11:47:06 -1764.828506 0.0032 MDMin: 47 11:47:07 -1764.828556 0.0048 MDMin: 48 11:47:08 -1764.828585 0.0041 MDMin: 49 11:47:09 -1764.828599 0.0027 MDMin: 50 11:47:10 -1764.828623 0.0025 MDMin: 51 11:47:11 -1764.828657 0.0025 MDMin: 52 11:47:12 -1764.828696 0.0021 MDMin: 53 11:47:13 -1764.828739 0.0027 MDMin: 54 11:47:16 -1764.828762 0.0055 MDMin: 55 11:47:17 -1764.828766 0.0033 MDMin: 56 11:47:18 -1764.828777 0.0021 MDMin: 57 11:47:19 -1764.828784 0.0017 MDMin: 58 11:47:21 -1764.828795 0.0018 MDMin: 59 11:47:22 -1764.828810 0.0016 MDMin: 60 11:47:23 -1764.828825 0.0020 MDMin: 61 11:47:24 -1764.828837 0.0031 MDMin: 62 11:47:25 -1764.828839 0.0013 MDMin: 63 11:47:26 -1764.828845 0.0014 MDMin: 64 11:47:27 -1764.828853 0.0013 MDMin: 65 11:47:28 -1764.828860 0.0016 MDMin: 66 11:47:30 -1764.828865 0.0016 MDMin: 67 11:47:31 -1764.828868 0.0012 MDMin: 68 11:47:32 -1764.828872 0.0011 MDMin: 69 11:47:33 -1764.828876 0.0012 MDMin: 70 11:47:34 -1764.828881 0.0019 MDMin: 71 11:47:35 -1764.828885 0.0032 MDMin: 72 11:47:35 -1764.828886 0.0010 Optimization terminated successfully. Current function value: 1764.828481 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1287279624971234 Migration Energy: 0.5027604768542915 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:47:38 -3052.360211 2.6780 MDMin: 1 11:47:38 -3052.838530 1.7026 MDMin: 2 11:47:38 -3053.234536 0.3604 MDMin: 3 11:47:39 -3053.297313 0.2338 MDMin: 4 11:47:39 -3053.330446 0.1108 MDMin: 5 11:47:41 -3053.343069 0.2146 MDMin: 6 11:47:41 -3053.355108 0.0498 MDMin: 7 11:47:42 -3053.359994 0.0474 MDMin: 8 11:47:44 -3053.365184 0.0354 MDMin: 9 11:47:45 -3053.369531 0.0635 MDMin: 10 11:47:47 -3053.371963 0.0874 MDMin: 11 11:47:48 -3053.373259 0.0248 MDMin: 12 11:47:49 -3053.374765 0.0221 MDMin: 13 11:47:50 -3053.376416 0.0279 MDMin: 14 11:47:51 -3053.377937 0.0454 MDMin: 15 11:47:52 -3053.378867 0.0481 MDMin: 16 11:47:54 -3053.379366 0.0158 MDMin: 17 11:47:55 -3053.380069 0.0135 MDMin: 18 11:47:56 -3053.380970 0.0176 MDMin: 19 11:47:57 -3053.381853 0.0331 MDMin: 20 11:47:59 -3053.382384 0.0238 MDMin: 21 11:48:00 -3053.382675 0.0100 MDMin: 22 11:48:02 -3053.383125 0.0089 MDMin: 23 11:48:02 -3053.383733 0.0095 MDMin: 24 11:48:03 -3053.384404 0.0120 MDMin: 25 11:48:04 -3053.384909 0.0241 MDMin: 26 11:48:06 -3053.385051 0.0080 MDMin: 27 11:48:08 -3053.385340 0.0074 MDMin: 28 11:48:09 -3053.385715 0.0080 MDMin: 29 11:48:10 -3053.386131 0.0086 MDMin: 30 11:48:11 -3053.386411 0.0136 MDMin: 31 11:48:11 -3053.386518 0.0062 MDMin: 32 11:48:12 -3053.386711 0.0061 MDMin: 33 11:48:13 -3053.386975 0.0060 MDMin: 34 11:48:14 -3053.387290 0.0068 MDMin: 35 11:48:16 -3053.387567 0.0133 MDMin: 36 11:48:16 -3053.387649 0.0052 MDMin: 37 11:48:17 -3053.387752 0.0048 MDMin: 38 11:48:19 -3053.387893 0.0048 MDMin: 39 11:48:20 -3053.388072 0.0054 MDMin: 40 11:48:21 -3053.388227 0.0062 MDMin: 41 11:48:22 -3053.388294 0.0046 MDMin: 42 11:48:23 -3053.388362 0.0041 MDMin: 43 11:48:25 -3053.388454 0.0040 MDMin: 44 11:48:26 -3053.388574 0.0038 MDMin: 45 11:48:27 -3053.388684 0.0056 MDMin: 46 11:48:29 -3053.388743 0.0037 MDMin: 47 11:48:30 -3053.388784 0.0034 MDMin: 48 11:48:31 -3053.388845 0.0033 MDMin: 49 11:48:32 -3053.388929 0.0033 MDMin: 50 11:48:34 -3053.389020 0.0034 MDMin: 51 11:48:35 -3053.389089 0.0050 MDMin: 52 11:48:36 -3053.389110 0.0028 MDMin: 53 11:48:37 -3053.389152 0.0027 MDMin: 54 11:48:38 -3053.389211 0.0028 MDMin: 55 11:48:38 -3053.389277 0.0027 MDMin: 56 11:48:39 -3053.389333 0.0042 MDMin: 57 11:48:41 -3053.389349 0.0024 MDMin: 58 11:48:42 -3053.389378 0.0023 MDMin: 59 11:48:43 -3053.389418 0.0023 MDMin: 60 11:48:44 -3053.389468 0.0021 MDMin: 61 11:48:45 -3053.389523 0.0048 MDMin: 62 11:48:46 -3053.389568 0.0201 MDMin: 63 11:48:47 -3053.389575 0.0053 MDMin: 64 11:48:48 -3053.389591 0.0070 MDMin: 65 11:48:49 -3053.389602 0.0037 MDMin: 66 11:48:50 -3053.389616 0.0042 MDMin: 67 11:48:51 -3053.389634 0.0079 MDMin: 68 11:48:52 -3053.389651 0.0153 MDMin: 69 11:48:52 -3053.389659 0.0080 MDMin: 70 11:48:53 -3053.389667 0.0038 MDMin: 71 11:48:55 -3053.389678 0.0046 MDMin: 72 11:48:56 -3053.389692 0.0087 MDMin: 73 11:48:57 -3053.389703 0.0142 MDMin: 74 11:48:57 -3053.389709 0.0044 MDMin: 75 11:48:59 -3053.389716 0.0034 MDMin: 76 11:49:00 -3053.389726 0.0052 MDMin: 77 11:49:00 -3053.389737 0.0103 MDMin: 78 11:49:02 -3053.389743 0.0106 MDMin: 79 11:49:03 -3053.389748 0.0019 MDMin: 80 11:49:04 -3053.389753 0.0020 MDMin: 81 11:49:05 -3053.389762 0.0037 MDMin: 82 11:49:05 -3053.389772 0.0096 MDMin: 83 11:49:05 -3053.389779 0.0125 MDMin: 84 11:49:06 -3053.389780 0.0030 MDMin: 85 11:49:07 -3053.389785 0.0032 MDMin: 86 11:49:08 -3053.389791 0.0055 MDMin: 87 11:49:09 -3053.389796 0.0092 MDMin: 88 11:49:09 -3053.389799 0.0043 MDMin: 89 11:49:10 -3053.389802 0.0026 MDMin: 90 11:49:11 -3053.389806 0.0034 MDMin: 91 11:49:12 -3053.389811 0.0061 MDMin: 92 11:49:13 -3053.389815 0.0077 MDMin: 93 11:49:14 -3053.389817 0.0023 MDMin: 94 11:49:15 -3053.389819 0.0021 MDMin: 95 11:49:16 -3053.389823 0.0035 MDMin: 96 11:49:17 -3053.389827 0.0069 MDMin: 97 11:49:17 -3053.389829 0.0057 MDMin: 98 11:49:18 -3053.389831 0.0012 MDMin: 99 11:49:19 -3053.389833 0.0013 MDMin: 100 11:49:20 -3053.389836 0.0024 MDMin: 101 11:49:20 -3053.389839 0.0062 MDMin: 102 11:49:21 -3053.389841 0.0069 MDMin: 103 11:49:21 -3053.389842 0.0014 MDMin: 104 11:49:22 -3053.389843 0.0015 MDMin: 105 11:49:23 -3053.389846 0.0027 MDMin: 106 11:49:24 -3053.389848 0.0058 MDMin: 107 11:49:25 -3053.389849 0.0041 MDMin: 108 11:49:25 -3053.389850 0.0009 Optimization terminated successfully. Current function value: 3053.389490 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1283338377857035 Migration Energy: 0.5021240204614514 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5046357455667021, 1.1297083238312098] [5, 0.5027604768542915, 1.1287279624971234] [6, 0.5021240204614514, 1.1283338377857035] [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: [0.5046357455667021, 0.5027604768542915] Fitting Results: (array([0.50079298, 0.24593688]), 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: [0.5027604768542915, 0.5021240204614514] Fitting Results: (array([0.50124977, 0.18883871]), 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: [0.5046357455667021, 0.5027604768542915, 0.5021240204614514] Fitting Results: (array([0.50099388, 0.23141693]), array([1.13087999e-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: [1.1297083238312098, 1.1287279624971234] Fitting Results: (array([1.12769939, 0.12857198]), 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: [1.1287279624971234, 1.1283338377857035] Fitting Results: (array([1.12779246, 0.1169381 ]), 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: [1.1297083238312098, 1.1287279624971234, 1.1283338377857035] Fitting Results: (array([1.12774032, 0.12561351]), array([4.694843e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5012497671745834, 0.00025588612876414896] Vacancy Formation Energy: [1.1277924576875995, 5.2137358212522855e-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" 0.5012497671745834 "source-unit" "eV" "source-std-uncert-value" 0.00025588612876414896 } "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" 3.620000052452088 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000052452088 "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" 1.1277924576875995 "source-unit" "eV" "source-std-uncert-value" 5.2137358212522855e-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" 3.620000052452088 "source-unit" "angstrom" } "host-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "host-c" { "source-value" 3.620000052452088 "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" -14.159999758307874 "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" 3.620000052452088 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.620000052452088 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.620000052452088 "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" ] } } ]