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: Al EAM_Dynamo_Cai_Ye_AlCu__MO_942551040047_004 fcc [4.04976353794] 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 20:50:07 -844.623121 1.0568 MDMin: 1 20:50:08 -844.706832 0.8905 MDMin: 2 20:50:08 -844.865585 0.4896 MDMin: 3 20:50:08 -844.960041 0.1292 MDMin: 4 20:50:08 -844.996993 0.0608 MDMin: 5 20:50:08 -845.011423 0.0545 MDMin: 6 20:50:08 -845.015129 0.0623 MDMin: 7 20:50:08 -845.017226 0.0378 MDMin: 8 20:50:09 -845.018855 0.0170 MDMin: 9 20:50:09 -845.020285 0.0154 MDMin: 10 20:50:09 -845.021835 0.0139 MDMin: 11 20:50:09 -845.023426 0.0121 MDMin: 12 20:50:09 -845.024969 0.0130 MDMin: 13 20:50:09 -845.026323 0.0320 MDMin: 14 20:50:10 -845.027015 0.0554 MDMin: 15 20:50:10 -845.027094 0.0353 MDMin: 16 20:50:10 -845.027278 0.0107 MDMin: 17 20:50:10 -845.027553 0.0083 MDMin: 18 20:50:10 -845.027884 0.0077 MDMin: 19 20:50:10 -845.028257 0.0073 MDMin: 20 20:50:10 -845.028653 0.0071 MDMin: 21 20:50:11 -845.029033 0.0100 MDMin: 22 20:50:11 -845.029294 0.0209 MDMin: 23 20:50:11 -845.029372 0.0059 MDMin: 24 20:50:11 -845.029487 0.0054 MDMin: 25 20:50:11 -845.029625 0.0053 MDMin: 26 20:50:11 -845.029781 0.0048 MDMin: 27 20:50:11 -845.029948 0.0050 MDMin: 28 20:50:12 -845.030108 0.0055 MDMin: 29 20:50:12 -845.030218 0.0099 MDMin: 30 20:50:12 -845.030252 0.0039 MDMin: 31 20:50:12 -845.030302 0.0036 MDMin: 32 20:50:12 -845.030362 0.0035 MDMin: 33 20:50:12 -845.030431 0.0033 MDMin: 34 20:50:12 -845.030505 0.0031 MDMin: 35 20:50:12 -845.030577 0.0035 MDMin: 36 20:50:13 -845.030629 0.0054 MDMin: 37 20:50:13 -845.030644 0.0025 MDMin: 38 20:50:13 -845.030665 0.0023 MDMin: 39 20:50:13 -845.030692 0.0022 MDMin: 40 20:50:13 -845.030721 0.0021 MDMin: 41 20:50:13 -845.030753 0.0020 MDMin: 42 20:50:13 -845.030785 0.0023 MDMin: 43 20:50:14 -845.030807 0.0036 MDMin: 44 20:50:14 -845.030813 0.0016 MDMin: 45 20:50:14 -845.030823 0.0015 MDMin: 46 20:50:14 -845.030834 0.0014 MDMin: 47 20:50:14 -845.030847 0.0013 MDMin: 48 20:50:14 -845.030861 0.0013 MDMin: 49 20:50:14 -845.030875 0.0015 MDMin: 50 20:50:14 -845.030885 0.0021 MDMin: 51 20:50:14 -845.030888 0.0011 MDMin: 52 20:50:15 -845.030893 0.0010 Optimization terminated successfully. Current function value: 845.028606 Iterations: 15 Function evaluations: 30 Formation Energy: 0.718056542506 Migration Energy: 0.424228747538 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 20:50:17 -1654.290221 1.0613 MDMin: 1 20:50:18 -1654.374612 0.8939 MDMin: 2 20:50:18 -1654.534404 0.4904 MDMin: 3 20:50:18 -1654.629223 0.1288 MDMin: 4 20:50:18 -1654.666219 0.0615 MDMin: 5 20:50:19 -1654.680700 0.0541 MDMin: 6 20:50:19 -1654.684259 0.0642 MDMin: 7 20:50:19 -1654.686268 0.0414 MDMin: 8 20:50:19 -1654.687879 0.0176 MDMin: 9 20:50:20 -1654.689204 0.0153 MDMin: 10 20:50:20 -1654.690614 0.0136 MDMin: 11 20:50:20 -1654.692048 0.0116 MDMin: 12 20:50:21 -1654.693430 0.0120 MDMin: 13 20:50:21 -1654.694645 0.0298 MDMin: 14 20:50:21 -1654.695299 0.0488 MDMin: 15 20:50:21 -1654.695391 0.0281 MDMin: 16 20:50:21 -1654.695588 0.0092 MDMin: 17 20:50:21 -1654.695859 0.0075 MDMin: 18 20:50:22 -1654.696186 0.0070 MDMin: 19 20:50:22 -1654.696559 0.0067 MDMin: 20 20:50:22 -1654.696959 0.0079 MDMin: 21 20:50:22 -1654.697344 0.0157 MDMin: 22 20:50:22 -1654.697590 0.0179 MDMin: 23 20:50:23 -1654.697680 0.0056 MDMin: 24 20:50:23 -1654.697817 0.0053 MDMin: 25 20:50:23 -1654.697987 0.0052 MDMin: 26 20:50:23 -1654.698185 0.0049 MDMin: 27 20:50:24 -1654.698405 0.0049 MDMin: 28 20:50:24 -1654.698636 0.0049 MDMin: 29 20:50:24 -1654.698847 0.0112 MDMin: 30 20:50:24 -1654.698947 0.0080 MDMin: 31 20:50:24 -1654.698986 0.0040 MDMin: 32 20:50:25 -1654.699049 0.0038 MDMin: 33 20:50:25 -1654.699129 0.0037 MDMin: 34 20:50:25 -1654.699224 0.0036 MDMin: 35 20:50:25 -1654.699332 0.0034 MDMin: 36 20:50:25 -1654.699448 0.0033 MDMin: 37 20:50:26 -1654.699565 0.0050 MDMin: 38 20:50:26 -1654.699653 0.0087 MDMin: 39 20:50:26 -1654.699679 0.0028 MDMin: 40 20:50:26 -1654.699716 0.0027 MDMin: 41 20:50:27 -1654.699761 0.0026 MDMin: 42 20:50:27 -1654.699810 0.0025 MDMin: 43 20:50:27 -1654.699868 0.0024 MDMin: 44 20:50:27 -1654.699929 0.0024 MDMin: 45 20:50:27 -1654.699986 0.0044 MDMin: 46 20:50:27 -1654.700014 0.0053 MDMin: 47 20:50:28 -1654.700024 0.0022 MDMin: 48 20:50:28 -1654.700040 0.0019 MDMin: 49 20:50:28 -1654.700059 0.0019 MDMin: 50 20:50:28 -1654.700083 0.0018 MDMin: 51 20:50:28 -1654.700110 0.0017 MDMin: 52 20:50:29 -1654.700137 0.0016 MDMin: 53 20:50:29 -1654.700168 0.0020 MDMin: 54 20:50:29 -1654.700192 0.0049 MDMin: 55 20:50:29 -1654.700198 0.0014 MDMin: 56 20:50:30 -1654.700207 0.0014 MDMin: 57 20:50:30 -1654.700219 0.0013 MDMin: 58 20:50:30 -1654.700231 0.0013 MDMin: 59 20:50:30 -1654.700247 0.0012 MDMin: 60 20:50:30 -1654.700262 0.0012 MDMin: 61 20:50:31 -1654.700276 0.0025 MDMin: 62 20:50:31 -1654.700286 0.0037 MDMin: 63 20:50:31 -1654.700288 0.0011 MDMin: 64 20:50:31 -1654.700293 0.0010 MDMin: 65 20:50:31 -1654.700298 0.0010 Optimization terminated successfully. Current function value: 1654.697998 Iterations: 15 Function evaluations: 30 Formation Energy: 0.717636154051 Migration Energy: 0.424659704951 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 20:50:35 -2862.157541 1.0618 MDMin: 1 20:50:35 -2862.242003 0.8942 MDMin: 2 20:50:36 -2862.401883 0.4904 MDMin: 3 20:50:36 -2862.496719 0.1287 MDMin: 4 20:50:36 -2862.533684 0.0616 MDMin: 5 20:50:37 -2862.548145 0.0540 MDMin: 6 20:50:37 -2862.551710 0.0642 MDMin: 7 20:50:37 -2862.553742 0.0412 MDMin: 8 20:50:38 -2862.555354 0.0174 MDMin: 9 20:50:38 -2862.556681 0.0153 MDMin: 10 20:50:38 -2862.558089 0.0135 MDMin: 11 20:50:39 -2862.559509 0.0115 MDMin: 12 20:50:40 -2862.560859 0.0123 MDMin: 13 20:50:40 -2862.562010 0.0320 MDMin: 14 20:50:40 -2862.562552 0.0450 MDMin: 15 20:50:41 -2862.562622 0.0289 MDMin: 16 20:50:41 -2862.562783 0.0090 MDMin: 17 20:50:41 -2862.563023 0.0073 MDMin: 18 20:50:42 -2862.563315 0.0068 MDMin: 19 20:50:42 -2862.563651 0.0063 MDMin: 20 20:50:42 -2862.564016 0.0062 MDMin: 21 20:50:43 -2862.564388 0.0085 MDMin: 22 20:50:43 -2862.564699 0.0202 MDMin: 23 20:50:43 -2862.564827 0.0104 MDMin: 24 20:50:44 -2862.564925 0.0047 MDMin: 25 20:50:45 -2862.565049 0.0047 MDMin: 26 20:50:45 -2862.565199 0.0044 MDMin: 27 20:50:45 -2862.565371 0.0044 MDMin: 28 20:50:46 -2862.565556 0.0061 MDMin: 29 20:50:46 -2862.565727 0.0098 MDMin: 30 20:50:46 -2862.565827 0.0087 MDMin: 31 20:50:47 -2862.565882 0.0036 MDMin: 32 20:50:47 -2862.565956 0.0035 MDMin: 33 20:50:47 -2862.566049 0.0034 MDMin: 34 20:50:48 -2862.566157 0.0032 MDMin: 35 20:50:48 -2862.566275 0.0031 MDMin: 36 20:50:49 -2862.566409 0.0030 MDMin: 37 20:50:49 -2862.566547 0.0035 MDMin: 38 20:50:49 -2862.566660 0.0089 MDMin: 39 20:50:49 -2862.566699 0.0026 MDMin: 40 20:50:50 -2862.566738 0.0025 MDMin: 41 20:50:50 -2862.566787 0.0024 MDMin: 42 20:50:51 -2862.566844 0.0023 MDMin: 43 20:50:51 -2862.566909 0.0022 MDMin: 44 20:50:52 -2862.566982 0.0022 MDMin: 45 20:50:52 -2862.567054 0.0051 MDMin: 46 20:50:52 -2862.567100 0.0090 MDMin: 47 20:50:53 -2862.567112 0.0025 MDMin: 48 20:50:53 -2862.567135 0.0019 MDMin: 49 20:50:53 -2862.567164 0.0019 MDMin: 50 20:50:54 -2862.567196 0.0018 MDMin: 51 20:50:54 -2862.567235 0.0018 MDMin: 52 20:50:54 -2862.567275 0.0031 MDMin: 53 20:50:55 -2862.567308 0.0048 MDMin: 54 20:50:55 -2862.567326 0.0022 MDMin: 55 20:50:55 -2862.567343 0.0016 MDMin: 56 20:50:56 -2862.567362 0.0016 MDMin: 57 20:50:56 -2862.567387 0.0015 MDMin: 58 20:50:56 -2862.567413 0.0015 MDMin: 59 20:50:57 -2862.567444 0.0019 MDMin: 60 20:50:57 -2862.567470 0.0032 MDMin: 61 20:50:57 -2862.567488 0.0029 MDMin: 62 20:50:58 -2862.567497 0.0014 MDMin: 63 20:50:58 -2862.567510 0.0013 MDMin: 64 20:50:59 -2862.567525 0.0013 MDMin: 65 20:50:59 -2862.567544 0.0013 MDMin: 66 20:50:59 -2862.567563 0.0015 MDMin: 67 20:51:00 -2862.567585 0.0021 MDMin: 68 20:51:00 -2862.567603 0.0029 MDMin: 69 20:51:00 -2862.567614 0.0016 MDMin: 70 20:51:01 -2862.567620 0.0011 MDMin: 71 20:51:01 -2862.567628 0.0011 MDMin: 72 20:51:01 -2862.567639 0.0010 MDMin: 73 20:51:02 -2862.567651 0.0012 MDMin: 74 20:51:02 -2862.567664 0.0015 MDMin: 75 20:51:02 -2862.567677 0.0019 MDMin: 76 20:51:03 -2862.567687 0.0024 MDMin: 77 20:51:03 -2862.567692 0.0009 Optimization terminated successfully. Current function value: 2862.565384 Iterations: 15 Function evaluations: 30 Formation Energy: 0.717451486052 Migration Energy: 0.424927549793 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4242287475384501, 0.7180565425057921] [5, 0.42465970495072725, 0.7176361540507514] [6, 0.4249275497927556, 0.7174514860521413] [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: [0.4242287475384501, 0.42465970495072725] Fitting Results: (array([ 0.42511186, -0.056519 ]), 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: [0.42465970495072725, 0.4249275497927556] Fitting Results: (array([ 0.42529547, -0.07947045]), 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: [0.4242287475384501, 0.42465970495072725, 0.4249275497927556] Fitting Results: (array([ 0.42519261, -0.06235551]), array([1.82722537e-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: [0.7180565425057921, 0.7176361540507514] Fitting Results: (array([0.71719509, 0.05513291]), 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: [0.7176361540507514, 0.7174514860521413] Fitting Results: (array([0.71719782, 0.0547916 ]), 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: [0.7180565425057921, 0.7176361540507514, 0.7174514860521413] Fitting Results: (array([0.71719629, 0.05504612]), array([4.04078237e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.42529546853180555, 0.00010677592950673903] Vacancy Formation Energy: [0.7171978212188858, 2.032769602450204e-05] FIRE Uncertainty: 2.02700671252e-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" 0.42529546853180555 "source-unit" "eV" "source-std-uncert-value" 0.00010677592950673903 } "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" 4.04976353794 "source-unit" "angstrom" } "host-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-c" { "source-value" 4.04976353794 "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" [ "Al" ] } } { "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" 0.7171978212188858 "source-unit" "eV" "source-std-uncert-value" 2.032769602450204e-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" 4.04976353794 "source-unit" "angstrom" } "host-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "host-c" { "source-value" 4.04976353794 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.273268888186099 "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" 4.04976353794 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04976353794 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04976353794 "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" [ "Al" ] } } ]