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: Au EAM_Dynamo_ZhouJohnsonWadley_2004_Au__MO_468407568810_005 fcc [4.080054295063022] 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 11:41:14 -999.914194 1.6513 MDMin: 1 11:41:14 -1000.109126 1.2535 MDMin: 2 11:41:14 -1000.390503 0.4234 MDMin: 3 11:41:14 -1000.494161 0.1321 MDMin: 4 11:41:15 -1000.521408 0.1343 MDMin: 5 11:41:15 -1000.533056 0.0547 MDMin: 6 11:41:15 -1000.540823 0.0563 MDMin: 7 11:41:16 -1000.546960 0.0385 MDMin: 8 11:41:16 -1000.551338 0.0591 MDMin: 9 11:41:16 -1000.554038 0.0405 MDMin: 10 11:41:16 -1000.555743 0.0259 MDMin: 11 11:41:17 -1000.557238 0.0321 MDMin: 12 11:41:17 -1000.558771 0.0309 MDMin: 13 11:41:18 -1000.560103 0.0461 MDMin: 14 11:41:18 -1000.560894 0.0424 MDMin: 15 11:41:18 -1000.561436 0.0198 MDMin: 16 11:41:19 -1000.562088 0.0157 MDMin: 17 11:41:19 -1000.562857 0.0195 MDMin: 18 11:41:20 -1000.563639 0.0284 MDMin: 19 11:41:21 -1000.564215 0.0377 MDMin: 20 11:41:23 -1000.564506 0.0124 MDMin: 21 11:41:23 -1000.564855 0.0110 MDMin: 22 11:41:24 -1000.565287 0.0111 MDMin: 23 11:41:25 -1000.565773 0.0135 MDMin: 24 11:41:26 -1000.566221 0.0227 MDMin: 25 11:41:27 -1000.566460 0.0191 MDMin: 26 11:41:27 -1000.566588 0.0086 MDMin: 27 11:41:28 -1000.566777 0.0080 MDMin: 28 11:41:29 -1000.567018 0.0076 MDMin: 29 11:41:29 -1000.567299 0.0068 MDMin: 30 11:41:30 -1000.567598 0.0070 MDMin: 31 11:41:31 -1000.567868 0.0140 MDMin: 32 11:41:31 -1000.567965 0.0134 MDMin: 33 11:41:32 -1000.567978 0.0098 MDMin: 34 11:41:33 -1000.568019 0.0050 MDMin: 35 11:41:34 -1000.568084 0.0046 MDMin: 36 11:41:34 -1000.568158 0.0045 MDMin: 37 11:41:35 -1000.568259 0.0040 MDMin: 38 11:41:36 -1000.568364 0.0041 MDMin: 39 11:41:37 -1000.568452 0.0083 MDMin: 40 11:41:38 -1000.568486 0.0055 MDMin: 41 11:41:38 -1000.568497 0.0034 MDMin: 42 11:41:39 -1000.568518 0.0028 MDMin: 43 11:41:39 -1000.568547 0.0028 MDMin: 44 11:41:40 -1000.568579 0.0024 MDMin: 45 11:41:41 -1000.568611 0.0025 MDMin: 46 11:41:42 -1000.568647 0.0041 MDMin: 47 11:41:42 -1000.568664 0.0045 MDMin: 48 11:41:43 -1000.568670 0.0020 MDMin: 49 11:41:44 -1000.568681 0.0018 MDMin: 50 11:41:45 -1000.568693 0.0017 MDMin: 51 11:41:45 -1000.568706 0.0019 MDMin: 52 11:41:46 -1000.568723 0.0034 MDMin: 53 11:41:46 -1000.568733 0.0042 MDMin: 54 11:41:47 -1000.568736 0.0014 MDMin: 55 11:41:47 -1000.568743 0.0014 MDMin: 56 11:41:48 -1000.568750 0.0015 MDMin: 57 11:41:48 -1000.568759 0.0019 MDMin: 58 11:41:49 -1000.568770 0.0021 MDMin: 59 11:41:50 -1000.568777 0.0034 MDMin: 60 11:41:50 -1000.568779 0.0011 MDMin: 61 11:41:51 -1000.568783 0.0014 MDMin: 62 11:41:52 -1000.568786 0.0015 MDMin: 63 11:41:52 -1000.568792 0.0010 Optimization terminated successfully. Current function value: 1000.565224 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9999240797668563 Migration Energy: 0.5861827841121112 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:41:54 -1958.831508 1.6609 MDMin: 1 11:41:55 -1959.028575 1.2589 MDMin: 2 11:41:56 -1959.311910 0.4224 MDMin: 3 11:41:57 -1959.415937 0.1323 MDMin: 4 11:41:58 -1959.443317 0.1347 MDMin: 5 11:41:59 -1959.454998 0.0548 MDMin: 6 11:42:00 -1959.462693 0.0566 MDMin: 7 11:42:01 -1959.468656 0.0389 MDMin: 8 11:42:02 -1959.472722 0.0594 MDMin: 9 11:42:03 -1959.475151 0.0396 MDMin: 10 11:42:04 -1959.476659 0.0251 MDMin: 11 11:42:04 -1959.478044 0.0287 MDMin: 12 11:42:05 -1959.479483 0.0279 MDMin: 13 11:42:06 -1959.480739 0.0440 MDMin: 14 11:42:07 -1959.481477 0.0401 MDMin: 15 11:42:08 -1959.481972 0.0181 MDMin: 16 11:42:09 -1959.482579 0.0144 MDMin: 17 11:42:09 -1959.483318 0.0180 MDMin: 18 11:42:10 -1959.484087 0.0263 MDMin: 19 11:42:11 -1959.484696 0.0379 MDMin: 20 11:42:12 -1959.485009 0.0142 MDMin: 21 11:42:13 -1959.485354 0.0105 MDMin: 22 11:42:13 -1959.485796 0.0107 MDMin: 23 11:42:14 -1959.486300 0.0139 MDMin: 24 11:42:15 -1959.486795 0.0228 MDMin: 25 11:42:16 -1959.487115 0.0243 MDMin: 26 11:42:17 -1959.487281 0.0089 MDMin: 27 11:42:18 -1959.487511 0.0080 MDMin: 28 11:42:19 -1959.487810 0.0081 MDMin: 29 11:42:20 -1959.488159 0.0075 MDMin: 30 11:42:20 -1959.488525 0.0137 MDMin: 31 11:42:21 -1959.488800 0.0241 MDMin: 32 11:42:22 -1959.488878 0.0062 MDMin: 33 11:42:23 -1959.489014 0.0063 MDMin: 34 11:42:24 -1959.489187 0.0057 MDMin: 35 11:42:26 -1959.489373 0.0061 MDMin: 36 11:42:26 -1959.489585 0.0092 MDMin: 37 11:42:27 -1959.489746 0.0193 MDMin: 38 11:42:28 -1959.489793 0.0050 MDMin: 39 11:42:28 -1959.489870 0.0045 MDMin: 40 11:42:30 -1959.489971 0.0046 MDMin: 41 11:42:31 -1959.490089 0.0041 MDMin: 42 11:42:31 -1959.490204 0.0068 MDMin: 43 11:42:32 -1959.490310 0.0135 MDMin: 44 11:42:33 -1959.490341 0.0036 MDMin: 45 11:42:34 -1959.490386 0.0034 MDMin: 46 11:42:35 -1959.490444 0.0033 MDMin: 47 11:42:36 -1959.490514 0.0031 MDMin: 48 11:42:37 -1959.490590 0.0031 MDMin: 49 11:42:37 -1959.490658 0.0071 MDMin: 50 11:42:38 -1959.490692 0.0062 MDMin: 51 11:42:39 -1959.490701 0.0031 MDMin: 52 11:42:39 -1959.490719 0.0025 MDMin: 53 11:42:40 -1959.490745 0.0025 MDMin: 54 11:42:41 -1959.490777 0.0023 MDMin: 55 11:42:41 -1959.490811 0.0031 MDMin: 56 11:42:42 -1959.490842 0.0066 MDMin: 57 11:42:43 -1959.490858 0.0040 MDMin: 58 11:42:44 -1959.490868 0.0020 MDMin: 59 11:42:45 -1959.490883 0.0019 MDMin: 60 11:42:46 -1959.490901 0.0018 MDMin: 61 11:42:47 -1959.490924 0.0020 MDMin: 62 11:42:48 -1959.490949 0.0022 MDMin: 63 11:42:49 -1959.490971 0.0032 MDMin: 64 11:42:50 -1959.490982 0.0026 MDMin: 65 11:42:50 -1959.490986 0.0015 MDMin: 66 11:42:51 -1959.490994 0.0013 MDMin: 67 11:42:52 -1959.491005 0.0014 MDMin: 68 11:42:53 -1959.491016 0.0019 MDMin: 69 11:42:54 -1959.491029 0.0020 MDMin: 70 11:42:55 -1959.491039 0.0025 MDMin: 71 11:42:56 -1959.491046 0.0017 MDMin: 72 11:42:56 -1959.491050 0.0011 MDMin: 73 11:42:57 -1959.491055 0.0013 MDMin: 74 11:42:58 -1959.491060 0.0015 MDMin: 75 11:42:58 -1959.491068 0.0010 Optimization terminated successfully. Current function value: 1959.487471 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9976101684192145 Migration Energy: 0.5875235457390318 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:04 -3389.352236 1.6636 MDMin: 1 11:43:06 -3389.549923 1.2604 MDMin: 2 11:43:07 -3389.833825 0.4220 MDMin: 3 11:43:08 -3389.937894 0.1321 MDMin: 4 11:43:10 -3389.965209 0.1348 MDMin: 5 11:43:11 -3389.976871 0.0547 MDMin: 6 11:43:12 -3389.984605 0.0564 MDMin: 7 11:43:13 -3389.990567 0.0391 MDMin: 8 11:43:15 -3389.994618 0.0597 MDMin: 9 11:43:16 -3389.996993 0.0398 MDMin: 10 11:43:17 -3389.998439 0.0249 MDMin: 11 11:43:18 -3389.999775 0.0278 MDMin: 12 11:43:18 -3390.001176 0.0268 MDMin: 13 11:43:19 -3390.002370 0.0433 MDMin: 14 11:43:20 -3390.003069 0.0386 MDMin: 15 11:43:21 -3390.003531 0.0170 MDMin: 16 11:43:22 -3390.004100 0.0139 MDMin: 17 11:43:23 -3390.004796 0.0170 MDMin: 18 11:43:24 -3390.005516 0.0254 MDMin: 19 11:43:24 -3390.006081 0.0372 MDMin: 20 11:43:25 -3390.006362 0.0127 MDMin: 21 11:43:26 -3390.006686 0.0099 MDMin: 22 11:43:27 -3390.007098 0.0100 MDMin: 23 11:43:28 -3390.007572 0.0128 MDMin: 24 11:43:29 -3390.008055 0.0214 MDMin: 25 11:43:31 -3390.008361 0.0239 MDMin: 26 11:43:32 -3390.008513 0.0082 MDMin: 27 11:43:33 -3390.008731 0.0074 MDMin: 28 11:43:34 -3390.009021 0.0074 MDMin: 29 11:43:35 -3390.009362 0.0067 MDMin: 30 11:43:36 -3390.009725 0.0105 MDMin: 31 11:43:37 -3390.010040 0.0221 MDMin: 32 11:43:38 -3390.010146 0.0067 MDMin: 33 11:43:38 -3390.010256 0.0055 MDMin: 34 11:43:40 -3390.010404 0.0056 MDMin: 35 11:43:41 -3390.010580 0.0051 MDMin: 36 11:43:42 -3390.010788 0.0061 MDMin: 37 11:43:43 -3390.010990 0.0116 MDMin: 38 11:43:43 -3390.011103 0.0122 MDMin: 39 11:43:44 -3390.011152 0.0045 MDMin: 40 11:43:45 -3390.011232 0.0042 MDMin: 41 11:43:47 -3390.011342 0.0042 MDMin: 42 11:43:48 -3390.011467 0.0038 MDMin: 43 11:43:49 -3390.011612 0.0044 MDMin: 44 11:43:50 -3390.011752 0.0097 MDMin: 45 11:43:51 -3390.011824 0.0101 MDMin: 46 11:43:52 -3390.011846 0.0038 MDMin: 47 11:43:52 -3390.011893 0.0032 MDMin: 48 11:43:53 -3390.011951 0.0033 MDMin: 49 11:43:54 -3390.012027 0.0030 MDMin: 50 11:43:55 -3390.012114 0.0039 MDMin: 51 11:43:56 -3390.012184 0.0062 MDMin: 52 11:43:56 -3390.012225 0.0049 MDMin: 53 11:43:58 -3390.012249 0.0026 MDMin: 54 11:43:58 -3390.012284 0.0026 MDMin: 55 11:43:59 -3390.012329 0.0024 MDMin: 56 11:43:59 -3390.012383 0.0034 MDMin: 57 11:43:59 -3390.012435 0.0082 MDMin: 58 11:44:00 -3390.012465 0.0074 MDMin: 59 11:44:00 -3390.012476 0.0022 MDMin: 60 11:44:01 -3390.012500 0.0021 MDMin: 61 11:44:02 -3390.012527 0.0021 MDMin: 62 11:44:03 -3390.012561 0.0020 MDMin: 63 11:44:04 -3390.012601 0.0043 MDMin: 64 11:44:05 -3390.012631 0.0075 MDMin: 65 11:44:05 -3390.012643 0.0019 MDMin: 66 11:44:06 -3390.012660 0.0018 MDMin: 67 11:44:08 -3390.012683 0.0017 MDMin: 68 11:44:09 -3390.012710 0.0022 MDMin: 69 11:44:10 -3390.012736 0.0035 MDMin: 70 11:44:10 -3390.012768 0.0053 MDMin: 71 11:44:11 -3390.012792 0.0065 MDMin: 72 11:44:12 -3390.012804 0.0020 MDMin: 73 11:44:14 -3390.012816 0.0014 MDMin: 74 11:44:14 -3390.012831 0.0014 MDMin: 75 11:44:16 -3390.012848 0.0013 MDMin: 76 11:44:17 -3390.012866 0.0026 MDMin: 77 11:44:18 -3390.012882 0.0050 MDMin: 78 11:44:19 -3390.012888 0.0013 MDMin: 79 11:44:20 -3390.012895 0.0012 MDMin: 80 11:44:20 -3390.012904 0.0013 MDMin: 81 11:44:21 -3390.012913 0.0016 MDMin: 82 11:44:21 -3390.012925 0.0029 MDMin: 83 11:44:22 -3390.012933 0.0034 MDMin: 84 11:44:23 -3390.012937 0.0010 MDMin: 85 11:44:24 -3390.012943 0.0011 MDMin: 86 11:44:25 -3390.012949 0.0013 MDMin: 87 11:44:26 -3390.012957 0.0017 MDMin: 88 11:44:27 -3390.012966 0.0018 MDMin: 89 11:44:27 -3390.012973 0.0027 MDMin: 90 11:44:28 -3390.012978 0.0009 Optimization terminated successfully. Current function value: 3390.009365 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9969175378619184 Migration Energy: 0.5882223024314044 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5861827841121112, 0.9999240797668563] [5, 0.5875235457390318, 0.9976101684192145] [6, 0.5882223024314044, 0.9969175378619184] [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: [0.5861827841121112, 0.5875235457390318] Fitting Results: (array([ 0.58893025, -0.17583759]), 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: [0.5875235457390318, 0.5882223024314044] Fitting Results: (array([ 0.58918213, -0.20732341]), 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: [0.5861827841121112, 0.5875235457390318, 0.5882223024314044] Fitting Results: (array([ 0.58904103, -0.18384437]), array([3.43876309e-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: [0.9999240797668563, 0.9976101684192145] Fitting Results: (array([0.99518246, 0.30346378]), 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: [0.9976101684192145, 0.9969175378619184] Fitting Results: (array([0.99596612, 0.20550577]), 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: [0.9999240797668563, 0.9976101684192145, 0.9969175378619184] Fitting Results: (array([0.99552712, 0.27855326]), array([3.32852692e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5891821330527955, 0.00014110409343370822] Vacancy Formation Energy: [0.9959661222612372, 0.0004390000014705686] 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" 0.5891821330527955 "source-unit" "eV" "source-std-uncert-value" 0.00014110409343370822 } "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" 4.080054295063022 "source-unit" "angstrom" } "host-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "host-c" { "source-value" 4.080054295063022 "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" [ "Au" ] } } { "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" 0.9959661222612372 "source-unit" "eV" "source-std-uncert-value" 0.0004390000014705686 } "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" 4.080054295063022 "source-unit" "angstrom" } "host-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "host-c" { "source-value" 4.080054295063022 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.72002088194927 "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" 4.080054295063022 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080054295063022 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080054295063022 "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" [ "Au" ] } } ]