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_ErcolessiAdams_1994_Al__MO_123629422045_005 fcc [4.032082033157349] 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 16:31:42 -854.799211 1.6207 MDMin: 1 16:31:43 -854.991288 1.2782 MDMin: 2 16:31:44 -855.296600 0.5329 MDMin: 3 16:31:44 -855.417583 0.1620 MDMin: 4 16:31:45 -855.447075 0.1226 MDMin: 5 16:31:46 -855.463244 0.0939 MDMin: 6 16:31:46 -855.473189 0.0781 MDMin: 7 16:31:47 -855.478271 0.0674 MDMin: 8 16:31:47 -855.482353 0.0555 MDMin: 9 16:31:47 -855.484322 0.0519 MDMin: 10 16:31:48 -855.485930 0.0480 MDMin: 11 16:31:49 -855.487215 0.0603 MDMin: 12 16:31:49 -855.488040 0.0428 MDMin: 13 16:31:50 -855.488671 0.0256 MDMin: 14 16:31:51 -855.489332 0.0227 MDMin: 15 16:31:51 -855.490018 0.0207 MDMin: 16 16:31:52 -855.490625 0.0268 MDMin: 17 16:31:52 -855.491014 0.0227 MDMin: 18 16:31:53 -855.491253 0.0143 MDMin: 19 16:31:54 -855.491521 0.0130 MDMin: 20 16:31:54 -855.491819 0.0118 MDMin: 21 16:31:55 -855.492104 0.0106 MDMin: 22 16:31:56 -855.492329 0.0137 MDMin: 23 16:31:56 -855.492418 0.0083 MDMin: 24 16:31:57 -855.492521 0.0076 MDMin: 25 16:31:58 -855.492636 0.0069 MDMin: 26 16:31:58 -855.492775 0.0061 MDMin: 27 16:31:59 -855.492887 0.0058 MDMin: 28 16:31:59 -855.492955 0.0057 MDMin: 29 16:32:00 -855.492976 0.0045 MDMin: 30 16:32:00 -855.493009 0.0043 MDMin: 31 16:32:01 -855.493054 0.0038 MDMin: 32 16:32:02 -855.493098 0.0036 MDMin: 33 16:32:02 -855.493148 0.0038 MDMin: 34 16:32:03 -855.493176 0.0036 MDMin: 35 16:32:03 -855.493185 0.0025 MDMin: 36 16:32:04 -855.493201 0.0023 MDMin: 37 16:32:05 -855.493220 0.0021 MDMin: 38 16:32:06 -855.493241 0.0027 MDMin: 39 16:32:06 -855.493260 0.0036 MDMin: 40 16:32:07 -855.493274 0.0030 MDMin: 41 16:32:08 -855.493279 0.0017 MDMin: 42 16:32:09 -855.493287 0.0015 MDMin: 43 16:32:09 -855.493297 0.0013 MDMin: 44 16:32:11 -855.493308 0.0011 MDMin: 45 16:32:11 -855.493321 0.0021 MDMin: 46 16:32:12 -855.493329 0.0030 MDMin: 47 16:32:12 -855.493330 0.0017 MDMin: 48 16:32:13 -855.493333 0.0008 Optimization terminated successfully. Current function value: 855.487918 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6950900443919181 Migration Energy: 0.6169919047987378 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:32:14 -1674.638775 1.6221 MDMin: 1 16:32:14 -1674.831190 1.2791 MDMin: 2 16:32:14 -1675.136927 0.5327 MDMin: 3 16:32:15 -1675.258144 0.1626 MDMin: 4 16:32:15 -1675.287857 0.1231 MDMin: 5 16:32:15 -1675.304275 0.0945 MDMin: 6 16:32:15 -1675.314568 0.0788 MDMin: 7 16:32:15 -1675.320014 0.0724 MDMin: 8 16:32:16 -1675.324145 0.0596 MDMin: 9 16:32:17 -1675.326246 0.0531 MDMin: 10 16:32:17 -1675.327957 0.0472 MDMin: 11 16:32:18 -1675.329402 0.0593 MDMin: 12 16:32:19 -1675.330395 0.0486 MDMin: 13 16:32:20 -1675.331114 0.0260 MDMin: 14 16:32:20 -1675.331846 0.0233 MDMin: 15 16:32:22 -1675.332624 0.0206 MDMin: 16 16:32:23 -1675.333357 0.0262 MDMin: 17 16:32:24 -1675.333892 0.0271 MDMin: 18 16:32:25 -1675.334216 0.0152 MDMin: 19 16:32:26 -1675.334543 0.0135 MDMin: 20 16:32:26 -1675.334915 0.0124 MDMin: 21 16:32:27 -1675.335302 0.0114 MDMin: 22 16:32:29 -1675.335626 0.0153 MDMin: 23 16:32:30 -1675.335802 0.0099 MDMin: 24 16:32:31 -1675.335932 0.0082 MDMin: 25 16:32:32 -1675.336090 0.0075 MDMin: 26 16:32:33 -1675.336275 0.0069 MDMin: 27 16:32:34 -1675.336467 0.0065 MDMin: 28 16:32:35 -1675.336621 0.0095 MDMin: 29 16:32:35 -1675.336681 0.0051 MDMin: 30 16:32:36 -1675.336740 0.0046 MDMin: 31 16:32:37 -1675.336816 0.0042 MDMin: 32 16:32:38 -1675.336903 0.0038 MDMin: 33 16:32:39 -1675.336994 0.0038 MDMin: 34 16:32:40 -1675.337064 0.0060 MDMin: 35 16:32:40 -1675.337086 0.0028 MDMin: 36 16:32:41 -1675.337116 0.0026 MDMin: 37 16:32:43 -1675.337155 0.0024 MDMin: 38 16:32:44 -1675.337200 0.0021 MDMin: 39 16:32:46 -1675.337248 0.0020 MDMin: 40 16:32:47 -1675.337292 0.0035 MDMin: 41 16:32:48 -1675.337305 0.0018 MDMin: 42 16:32:49 -1675.337312 0.0014 MDMin: 43 16:32:50 -1675.337325 0.0013 MDMin: 44 16:32:51 -1675.337341 0.0012 MDMin: 45 16:32:52 -1675.337361 0.0011 MDMin: 46 16:32:52 -1675.337383 0.0010 MDMin: 47 16:32:53 -1675.337407 0.0016 MDMin: 48 16:32:54 -1675.337419 0.0020 MDMin: 49 16:32:55 -1675.337420 0.0015 MDMin: 50 16:32:56 -1675.337424 0.0007 Optimization terminated successfully. Current function value: 1675.332041 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6941395647352238 Migration Energy: 0.6138197307841438 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:32:59 -2897.677876 1.6240 MDMin: 1 16:33:00 -2897.870713 1.2803 MDMin: 2 16:33:02 -2898.176943 0.5327 MDMin: 3 16:33:03 -2898.298207 0.1629 MDMin: 4 16:33:04 -2898.327931 0.1233 MDMin: 5 16:33:05 -2898.344420 0.0946 MDMin: 6 16:33:06 -2898.354823 0.0787 MDMin: 7 16:33:07 -2898.360345 0.0730 MDMin: 8 16:33:08 -2898.364544 0.0605 MDMin: 9 16:33:09 -2898.366682 0.0532 MDMin: 10 16:33:10 -2898.368432 0.0471 MDMin: 11 16:33:10 -2898.369929 0.0595 MDMin: 12 16:33:12 -2898.370975 0.0502 MDMin: 13 16:33:13 -2898.371725 0.0261 MDMin: 14 16:33:13 -2898.372484 0.0234 MDMin: 15 16:33:14 -2898.373295 0.0207 MDMin: 16 16:33:15 -2898.374072 0.0261 MDMin: 17 16:33:16 -2898.374658 0.0281 MDMin: 18 16:33:17 -2898.375018 0.0155 MDMin: 19 16:33:18 -2898.375369 0.0136 MDMin: 20 16:33:19 -2898.375768 0.0126 MDMin: 21 16:33:20 -2898.376190 0.0114 MDMin: 22 16:33:21 -2898.376559 0.0151 MDMin: 23 16:33:23 -2898.376778 0.0115 MDMin: 24 16:33:24 -2898.376928 0.0084 MDMin: 25 16:33:25 -2898.377110 0.0077 MDMin: 26 16:33:26 -2898.377326 0.0071 MDMin: 27 16:33:27 -2898.377556 0.0067 MDMin: 28 16:33:29 -2898.377753 0.0096 MDMin: 29 16:33:29 -2898.377846 0.0059 MDMin: 30 16:33:30 -2898.377914 0.0049 MDMin: 31 16:33:31 -2898.378004 0.0045 MDMin: 32 16:33:32 -2898.378115 0.0042 MDMin: 33 16:33:33 -2898.378238 0.0038 MDMin: 34 16:33:34 -2898.378358 0.0046 MDMin: 35 16:33:35 -2898.378426 0.0050 MDMin: 36 16:33:36 -2898.378445 0.0030 MDMin: 37 16:33:37 -2898.378483 0.0028 MDMin: 38 16:33:38 -2898.378530 0.0025 MDMin: 39 16:33:39 -2898.378587 0.0023 MDMin: 40 16:33:40 -2898.378646 0.0024 MDMin: 41 16:33:41 -2898.378693 0.0031 MDMin: 42 16:33:42 -2898.378712 0.0018 MDMin: 43 16:33:43 -2898.378734 0.0016 MDMin: 44 16:33:43 -2898.378763 0.0015 MDMin: 45 16:33:44 -2898.378797 0.0014 MDMin: 46 16:33:45 -2898.378833 0.0014 MDMin: 47 16:33:46 -2898.378863 0.0020 MDMin: 48 16:33:46 -2898.378873 0.0011 MDMin: 49 16:33:48 -2898.378886 0.0010 MDMin: 50 16:33:50 -2898.378904 0.0010 Optimization terminated successfully. Current function value: 2898.373525 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6937878228222871 Migration Energy: 0.6126883550964521 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6169919047987378, 0.6950900443919181] [5, 0.6138197307841438, 0.6941395647352238] [6, 0.6126883550964521, 0.6937878228222871] [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: [0.6169919047987378, 0.6138197307841438] Fitting Results: (array([0.61049155, 0.41602282]), 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: [0.6138197307841438, 0.6126883550964521] Fitting Results: (array([0.61113427, 0.3356829 ]), 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: [0.6169919047987378, 0.6138197307841438, 0.6126883550964521] Fitting Results: (array([0.61077422, 0.39559254]), array([2.23890147e-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: [0.6950900443919181, 0.6941395647352238] Fitting Results: (array([0.69314234, 0.12465307]), 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: [0.6941395647352238, 0.6937878228222871] Fitting Results: (array([0.69330466, 0.10436299]), 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: [0.6950900443919181, 0.6941395647352238, 0.6937878228222871] Fitting Results: (array([0.69321373, 0.11949334]), array([1.42803828e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6111342676133594, 0.0003600443293961808] Vacancy Formation Energy: [0.6933046608539677, 9.093025506290431e-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" 0.6111342676133594 "source-unit" "eV" "source-std-uncert-value" 0.0003600443293961808 } "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" 4.032082033157349 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082033157349 "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" 0.6933046608539677 "source-unit" "eV" "source-std-uncert-value" 9.093025506290431e-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" 4.032082033157349 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082033157349 "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" -13.440000005253527 "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" 4.032082033157349 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082033157349 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082033157349 "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" ] } } ]