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_Wu_Trinkle_CuAg__MO_270337113239_004 fcc [3.49212761968] 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 13:14:58 -845.028446 1.3183 MDMin: 1 13:14:58 -845.156024 1.0364 MDMin: 2 13:14:59 -845.357534 0.4157 MDMin: 3 13:14:59 -845.442849 0.1244 MDMin: 4 13:14:59 -845.466269 0.1221 MDMin: 5 13:14:59 -845.475676 0.0520 MDMin: 6 13:14:59 -845.481140 0.0473 MDMin: 7 13:14:59 -845.485430 0.0317 MDMin: 8 13:15:00 -845.488783 0.0359 MDMin: 9 13:15:00 -845.490987 0.0415 MDMin: 10 13:15:00 -845.492295 0.0233 MDMin: 11 13:15:00 -845.493230 0.0199 MDMin: 12 13:15:00 -845.494239 0.0191 MDMin: 13 13:15:00 -845.495241 0.0263 MDMin: 14 13:15:01 -845.496027 0.0324 MDMin: 15 13:15:01 -845.496509 0.0161 MDMin: 16 13:15:01 -845.496975 0.0142 MDMin: 17 13:15:01 -845.497516 0.0132 MDMin: 18 13:15:01 -845.498101 0.0158 MDMin: 19 13:15:01 -845.498620 0.0205 MDMin: 20 13:15:01 -845.498927 0.0145 MDMin: 21 13:15:01 -845.499168 0.0102 MDMin: 22 13:15:01 -845.499457 0.0095 MDMin: 23 13:15:02 -845.499800 0.0094 MDMin: 24 13:15:02 -845.500155 0.0110 MDMin: 25 13:15:02 -845.500416 0.0147 MDMin: 26 13:15:02 -845.500553 0.0081 MDMin: 27 13:15:02 -845.500704 0.0075 MDMin: 28 13:15:02 -845.500895 0.0072 MDMin: 29 13:15:03 -845.501111 0.0069 MDMin: 30 13:15:03 -845.501317 0.0077 MDMin: 31 13:15:03 -845.501437 0.0093 MDMin: 32 13:15:03 -845.501496 0.0058 MDMin: 33 13:15:03 -845.501585 0.0056 MDMin: 34 13:15:03 -845.501699 0.0053 MDMin: 35 13:15:03 -845.501828 0.0049 MDMin: 36 13:15:03 -845.501964 0.0043 MDMin: 37 13:15:04 -845.502108 0.0047 MDMin: 38 13:15:04 -845.502194 0.0085 MDMin: 39 13:15:04 -845.502202 0.0061 MDMin: 40 13:15:04 -845.502222 0.0034 MDMin: 41 13:15:04 -845.502256 0.0032 MDMin: 42 13:15:04 -845.502296 0.0030 MDMin: 43 13:15:04 -845.502341 0.0028 MDMin: 44 13:15:04 -845.502395 0.0026 MDMin: 45 13:15:05 -845.502440 0.0040 MDMin: 46 13:15:05 -845.502459 0.0039 MDMin: 47 13:15:05 -845.502463 0.0025 MDMin: 48 13:15:05 -845.502471 0.0020 MDMin: 49 13:15:05 -845.502483 0.0019 MDMin: 50 13:15:05 -845.502501 0.0018 MDMin: 51 13:15:05 -845.502517 0.0020 MDMin: 52 13:15:06 -845.502536 0.0027 MDMin: 53 13:15:06 -845.502547 0.0037 MDMin: 54 13:15:06 -845.502551 0.0015 MDMin: 55 13:15:06 -845.502556 0.0014 MDMin: 56 13:15:06 -845.502564 0.0014 MDMin: 57 13:15:06 -845.502573 0.0016 MDMin: 58 13:15:06 -845.502581 0.0018 MDMin: 59 13:15:06 -845.502588 0.0014 MDMin: 60 13:15:06 -845.502591 0.0012 MDMin: 61 13:15:07 -845.502595 0.0011 MDMin: 62 13:15:07 -845.502600 0.0013 MDMin: 63 13:15:07 -845.502605 0.0016 MDMin: 64 13:15:07 -845.502611 0.0012 MDMin: 65 13:15:07 -845.502614 0.0017 MDMin: 66 13:15:07 -845.502617 0.0008 Optimization terminated successfully. Current function value: 845.500215 Iterations: 15 Function evaluations: 30 Formation Energy: 0.843232449279 Migration Energy: 0.426503776312 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:15:09 -1655.270133 1.3206 MDMin: 1 13:15:10 -1655.398154 1.0379 MDMin: 2 13:15:10 -1655.600117 0.4149 MDMin: 3 13:15:10 -1655.685515 0.1244 MDMin: 4 13:15:10 -1655.708958 0.1218 MDMin: 5 13:15:10 -1655.718373 0.0515 MDMin: 6 13:15:11 -1655.723842 0.0472 MDMin: 7 13:15:11 -1655.728087 0.0320 MDMin: 8 13:15:11 -1655.731295 0.0376 MDMin: 9 13:15:11 -1655.733297 0.0556 MDMin: 10 13:15:12 -1655.734333 0.0260 MDMin: 11 13:15:12 -1655.735156 0.0207 MDMin: 12 13:15:12 -1655.736078 0.0214 MDMin: 13 13:15:12 -1655.736995 0.0275 MDMin: 14 13:15:12 -1655.737698 0.0329 MDMin: 15 13:15:12 -1655.738137 0.0157 MDMin: 16 13:15:13 -1655.738589 0.0128 MDMin: 17 13:15:13 -1655.739127 0.0122 MDMin: 18 13:15:13 -1655.739714 0.0175 MDMin: 19 13:15:13 -1655.740232 0.0206 MDMin: 20 13:15:13 -1655.740574 0.0191 MDMin: 21 13:15:14 -1655.740821 0.0102 MDMin: 22 13:15:14 -1655.741122 0.0086 MDMin: 23 13:15:14 -1655.741486 0.0094 MDMin: 24 13:15:14 -1655.741881 0.0118 MDMin: 25 13:15:14 -1655.742219 0.0157 MDMin: 26 13:15:15 -1655.742396 0.0099 MDMin: 27 13:15:15 -1655.742552 0.0078 MDMin: 28 13:15:15 -1655.742751 0.0068 MDMin: 29 13:15:15 -1655.742990 0.0072 MDMin: 30 13:15:15 -1655.743241 0.0084 MDMin: 31 13:15:15 -1655.743464 0.0113 MDMin: 32 13:15:16 -1655.743572 0.0065 MDMin: 33 13:15:16 -1655.743673 0.0061 MDMin: 34 13:15:16 -1655.743803 0.0055 MDMin: 35 13:15:16 -1655.743953 0.0058 MDMin: 36 13:15:16 -1655.744125 0.0061 MDMin: 37 13:15:17 -1655.744269 0.0077 MDMin: 38 13:15:17 -1655.744334 0.0047 MDMin: 39 13:15:17 -1655.744399 0.0047 MDMin: 40 13:15:17 -1655.744484 0.0043 MDMin: 41 13:15:17 -1655.744581 0.0045 MDMin: 42 13:15:18 -1655.744694 0.0043 MDMin: 43 13:15:18 -1655.744788 0.0053 MDMin: 44 13:15:18 -1655.744832 0.0037 MDMin: 45 13:15:18 -1655.744873 0.0037 MDMin: 46 13:15:18 -1655.744924 0.0035 MDMin: 47 13:15:19 -1655.744990 0.0035 MDMin: 48 13:15:19 -1655.745060 0.0031 MDMin: 49 13:15:19 -1655.745124 0.0041 MDMin: 50 13:15:19 -1655.745156 0.0029 MDMin: 51 13:15:19 -1655.745180 0.0030 MDMin: 52 13:15:20 -1655.745210 0.0028 MDMin: 53 13:15:20 -1655.745251 0.0027 MDMin: 54 13:15:20 -1655.745295 0.0025 MDMin: 55 13:15:20 -1655.745344 0.0027 MDMin: 56 13:15:20 -1655.745373 0.0033 MDMin: 57 13:15:21 -1655.745385 0.0022 MDMin: 58 13:15:21 -1655.745404 0.0022 MDMin: 59 13:15:21 -1655.745426 0.0021 MDMin: 60 13:15:21 -1655.745455 0.0020 MDMin: 61 13:15:21 -1655.745484 0.0025 MDMin: 62 13:15:22 -1655.745509 0.0028 MDMin: 63 13:15:22 -1655.745519 0.0017 MDMin: 64 13:15:22 -1655.745530 0.0017 MDMin: 65 13:15:22 -1655.745544 0.0016 MDMin: 66 13:15:22 -1655.745561 0.0017 MDMin: 67 13:15:23 -1655.745580 0.0023 MDMin: 68 13:15:23 -1655.745594 0.0041 MDMin: 69 13:15:23 -1655.745600 0.0014 MDMin: 70 13:15:23 -1655.745607 0.0013 MDMin: 71 13:15:23 -1655.745616 0.0013 MDMin: 72 13:15:23 -1655.745628 0.0016 MDMin: 73 13:15:24 -1655.745638 0.0022 MDMin: 74 13:15:24 -1655.745649 0.0026 MDMin: 75 13:15:24 -1655.745653 0.0013 MDMin: 76 13:15:24 -1655.745657 0.0010 MDMin: 77 13:15:24 -1655.745663 0.0013 MDMin: 78 13:15:25 -1655.745670 0.0015 MDMin: 79 13:15:25 -1655.745678 0.0020 MDMin: 80 13:15:25 -1655.745683 0.0022 MDMin: 81 13:15:25 -1655.745687 0.0010 MDMin: 82 13:15:25 -1655.745691 0.0009 Optimization terminated successfully. Current function value: 1655.743276 Iterations: 15 Function evaluations: 30 Formation Energy: 0.842687719391 Migration Energy: 0.426607212988 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:15:29 -2863.992570 1.3216 MDMin: 1 13:15:29 -2864.120765 1.0387 MDMin: 2 13:15:29 -2864.322928 0.4149 MDMin: 3 13:15:30 -2864.408288 0.1243 MDMin: 4 13:15:30 -2864.431654 0.1217 MDMin: 5 13:15:30 -2864.441033 0.0513 MDMin: 6 13:15:31 -2864.446501 0.0471 MDMin: 7 13:15:31 -2864.450752 0.0319 MDMin: 8 13:15:32 -2864.453956 0.0378 MDMin: 9 13:15:32 -2864.455943 0.0556 MDMin: 10 13:15:32 -2864.456946 0.0249 MDMin: 11 13:15:32 -2864.457760 0.0200 MDMin: 12 13:15:33 -2864.458673 0.0209 MDMin: 13 13:15:33 -2864.459574 0.0273 MDMin: 14 13:15:33 -2864.460243 0.0323 MDMin: 15 13:15:34 -2864.460645 0.0140 MDMin: 16 13:15:34 -2864.461075 0.0120 MDMin: 17 13:15:34 -2864.461592 0.0118 MDMin: 18 13:15:35 -2864.462156 0.0171 MDMin: 19 13:15:35 -2864.462660 0.0208 MDMin: 20 13:15:35 -2864.462948 0.0180 MDMin: 21 13:15:36 -2864.463168 0.0097 MDMin: 22 13:15:36 -2864.463445 0.0081 MDMin: 23 13:15:36 -2864.463782 0.0088 MDMin: 24 13:15:37 -2864.464153 0.0113 MDMin: 25 13:15:37 -2864.464475 0.0161 MDMin: 26 13:15:37 -2864.464639 0.0104 MDMin: 27 13:15:38 -2864.464775 0.0071 MDMin: 28 13:15:38 -2864.464953 0.0063 MDMin: 29 13:15:38 -2864.465173 0.0065 MDMin: 30 13:15:39 -2864.465412 0.0072 MDMin: 31 13:15:39 -2864.465645 0.0114 MDMin: 32 13:15:39 -2864.465771 0.0086 MDMin: 33 13:15:40 -2864.465849 0.0054 MDMin: 34 13:15:40 -2864.465961 0.0050 MDMin: 35 13:15:40 -2864.466104 0.0050 MDMin: 36 13:15:41 -2864.466271 0.0045 MDMin: 37 13:15:41 -2864.466462 0.0053 MDMin: 38 13:15:41 -2864.466622 0.0109 MDMin: 39 13:15:42 -2864.466677 0.0043 MDMin: 40 13:15:42 -2864.466741 0.0038 MDMin: 41 13:15:42 -2864.466824 0.0039 MDMin: 42 13:15:43 -2864.466926 0.0036 MDMin: 43 13:15:43 -2864.467046 0.0039 MDMin: 44 13:15:43 -2864.467153 0.0053 MDMin: 45 13:15:44 -2864.467208 0.0038 MDMin: 46 13:15:44 -2864.467240 0.0032 MDMin: 47 13:15:44 -2864.467288 0.0031 MDMin: 48 13:15:45 -2864.467354 0.0030 MDMin: 49 13:15:45 -2864.467430 0.0029 MDMin: 50 13:15:45 -2864.467519 0.0037 MDMin: 51 13:15:46 -2864.467595 0.0084 MDMin: 52 13:15:46 -2864.467628 0.0040 MDMin: 53 13:15:46 -2864.467650 0.0025 MDMin: 54 13:15:46 -2864.467684 0.0025 MDMin: 55 13:15:47 -2864.467726 0.0024 MDMin: 56 13:15:47 -2864.467779 0.0023 MDMin: 57 13:15:47 -2864.467838 0.0024 MDMin: 58 13:15:48 -2864.467894 0.0036 MDMin: 59 13:15:48 -2864.467924 0.0032 MDMin: 60 13:15:48 -2864.467935 0.0021 MDMin: 61 13:15:49 -2864.467953 0.0020 MDMin: 62 13:15:49 -2864.467980 0.0019 MDMin: 63 13:15:49 -2864.468011 0.0019 MDMin: 64 13:15:50 -2864.468046 0.0021 MDMin: 65 13:15:50 -2864.468077 0.0039 MDMin: 66 13:15:50 -2864.468095 0.0023 MDMin: 67 13:15:51 -2864.468106 0.0017 MDMin: 68 13:15:51 -2864.468123 0.0016 MDMin: 69 13:15:51 -2864.468143 0.0016 MDMin: 70 13:15:52 -2864.468167 0.0018 MDMin: 71 13:15:52 -2864.468191 0.0030 MDMin: 72 13:15:52 -2864.468207 0.0036 MDMin: 73 13:15:53 -2864.468216 0.0014 MDMin: 74 13:15:53 -2864.468226 0.0014 MDMin: 75 13:15:53 -2864.468241 0.0014 MDMin: 76 13:15:54 -2864.468258 0.0017 MDMin: 77 13:15:54 -2864.468277 0.0025 MDMin: 78 13:15:54 -2864.468296 0.0036 MDMin: 79 13:15:55 -2864.468308 0.0019 MDMin: 80 13:15:55 -2864.468314 0.0012 MDMin: 81 13:15:55 -2864.468321 0.0011 MDMin: 82 13:15:56 -2864.468330 0.0013 MDMin: 83 13:15:56 -2864.468342 0.0017 MDMin: 84 13:15:56 -2864.468354 0.0023 MDMin: 85 13:15:57 -2864.468367 0.0030 MDMin: 86 13:15:57 -2864.468374 0.0016 MDMin: 87 13:15:57 -2864.468378 0.0010 Optimization terminated successfully. Current function value: 2864.465958 Iterations: 15 Function evaluations: 30 Formation Energy: 0.842452505255 Migration Energy: 0.42675630746 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.42650377631218817, 0.843232449279185] [5, 0.4266072129883014, 0.8426877193912787] [6, 0.4267563074595273, 0.8424525052550962] [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: [0.42650377631218817, 0.4266072129883014] Fitting Results: (array([ 0.42671574, -0.01356547]), 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: [0.4266072129883014, 0.4267563074595273] Fitting Results: (array([ 0.42696111, -0.04423682]), 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: [0.42650377631218817, 0.4266072129883014, 0.4267563074595273] Fitting Results: (array([ 0.42682365, -0.02136513]), array([3.26315777e-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: [0.843232449279185, 0.8426877193912787] Fitting Results: (array([0.8421162 , 0.07143999]), 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: [0.8426877193912787, 0.8424525052550962] Fitting Results: (array([0.84212941, 0.06978881]), 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: [0.843232449279185, 0.8426877193912787, 0.8424525052550962] Fitting Results: (array([0.84212201, 0.07102009]), array([9.45711548e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4269611075573652, 0.00013944725597951984] Vacancy Formation Energy: [0.8421294089141863, 1.8187946663914258e-05] FIRE Uncertainty: 1.66145991898e-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" 0.4269611075573652 "source-unit" "eV" "source-std-uncert-value" 0.00013944725597951984 } "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" 3.49212761968 "source-unit" "angstrom" } "host-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "host-c" { "source-value" 3.49212761968 "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" 0.8421294089141863 "source-unit" "eV" "source-std-uncert-value" 1.8187946663914258e-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" 3.49212761968 "source-unit" "angstrom" } "host-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "host-c" { "source-value" 3.49212761968 "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" -13.282665896410151 "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" 3.49212761968 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.49212761968 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.49212761968 "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" ] } } ]