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: Ag EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Ag__MO_505250810900_000 fcc [4.089642539620402] 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 12:02:50 -724.335913 1.7160 MDMin: 1 12:02:51 -724.548399 1.3132 MDMin: 2 12:02:51 -724.860960 0.4557 MDMin: 3 12:02:51 -724.980552 0.1438 MDMin: 4 12:02:51 -725.010529 0.1413 MDMin: 5 12:02:51 -725.022819 0.0595 MDMin: 6 12:02:52 -725.031042 0.0569 MDMin: 7 12:02:52 -725.037722 0.0413 MDMin: 8 12:02:52 -725.042584 0.0574 MDMin: 9 12:02:53 -725.045540 0.0463 MDMin: 10 12:02:53 -725.047442 0.0255 MDMin: 11 12:02:53 -725.049157 0.0245 MDMin: 12 12:02:54 -725.050979 0.0279 MDMin: 13 12:02:54 -725.052616 0.0473 MDMin: 14 12:02:54 -725.053554 0.0421 MDMin: 15 12:02:54 -725.054056 0.0156 MDMin: 16 12:02:55 -725.054745 0.0152 MDMin: 17 12:02:55 -725.055607 0.0146 MDMin: 18 12:02:55 -725.056535 0.0232 MDMin: 19 12:02:55 -725.057250 0.0331 MDMin: 20 12:02:56 -725.057522 0.0124 MDMin: 21 12:02:57 -725.057878 0.0118 MDMin: 22 12:02:57 -725.058345 0.0114 MDMin: 23 12:02:58 -725.058879 0.0123 MDMin: 24 12:02:59 -725.059382 0.0178 MDMin: 25 12:02:59 -725.059628 0.0180 MDMin: 26 12:03:01 -725.059732 0.0088 MDMin: 27 12:03:01 -725.059916 0.0086 MDMin: 28 12:03:02 -725.060144 0.0079 MDMin: 29 12:03:03 -725.060431 0.0078 MDMin: 30 12:03:03 -725.060716 0.0120 MDMin: 31 12:03:04 -725.060873 0.0154 MDMin: 32 12:03:04 -725.060907 0.0077 MDMin: 33 12:03:05 -725.060989 0.0059 MDMin: 34 12:03:06 -725.061084 0.0059 MDMin: 35 12:03:06 -725.061193 0.0057 MDMin: 36 12:03:07 -725.061310 0.0073 MDMin: 37 12:03:07 -725.061393 0.0078 MDMin: 38 12:03:08 -725.061434 0.0047 MDMin: 39 12:03:08 -725.061487 0.0042 MDMin: 40 12:03:09 -725.061551 0.0042 MDMin: 41 12:03:10 -725.061617 0.0040 MDMin: 42 12:03:10 -725.061687 0.0065 MDMin: 43 12:03:11 -725.061721 0.0049 MDMin: 44 12:03:11 -725.061736 0.0031 MDMin: 45 12:03:12 -725.061762 0.0030 MDMin: 46 12:03:12 -725.061792 0.0027 MDMin: 47 12:03:13 -725.061835 0.0026 MDMin: 48 12:03:14 -725.061877 0.0023 MDMin: 49 12:03:14 -725.061910 0.0041 MDMin: 50 12:03:15 -725.061930 0.0044 MDMin: 51 12:03:16 -725.061933 0.0032 MDMin: 52 12:03:16 -725.061941 0.0018 MDMin: 53 12:03:17 -725.061952 0.0018 MDMin: 54 12:03:17 -725.061967 0.0017 MDMin: 55 12:03:18 -725.061980 0.0017 MDMin: 56 12:03:18 -725.061993 0.0030 MDMin: 57 12:03:18 -725.062001 0.0042 MDMin: 58 12:03:19 -725.062003 0.0023 MDMin: 59 12:03:20 -725.062007 0.0014 MDMin: 60 12:03:21 -725.062013 0.0012 MDMin: 61 12:03:21 -725.062019 0.0015 MDMin: 62 12:03:22 -725.062023 0.0017 MDMin: 63 12:03:23 -725.062028 0.0016 MDMin: 64 12:03:23 -725.062032 0.0010 MDMin: 65 12:03:24 -725.062035 0.0011 MDMin: 66 12:03:24 -725.062038 0.0014 MDMin: 67 12:03:25 -725.062043 0.0015 MDMin: 68 12:03:25 -725.062047 0.0018 MDMin: 69 12:03:26 -725.062050 0.0014 MDMin: 70 12:03:26 -725.062053 0.0008 Optimization terminated successfully. Current function value: 725.058582 Iterations: 15 Function evaluations: 30 Formation Energy: 1.098674312593971 Migration Energy: 0.5926470661524945 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:03:31 -1419.734194 1.7186 MDMin: 1 12:03:31 -1419.947281 1.3145 MDMin: 2 12:03:32 -1420.260272 0.4548 MDMin: 3 12:03:32 -1420.379713 0.1433 MDMin: 4 12:03:32 -1420.409590 0.1410 MDMin: 5 12:03:33 -1420.421928 0.0594 MDMin: 6 12:03:34 -1420.430134 0.0571 MDMin: 7 12:03:35 -1420.436699 0.0422 MDMin: 8 12:03:36 -1420.441269 0.0588 MDMin: 9 12:03:37 -1420.443961 0.0437 MDMin: 10 12:03:38 -1420.445674 0.0246 MDMin: 11 12:03:39 -1420.447311 0.0237 MDMin: 12 12:03:39 -1420.449037 0.0274 MDMin: 13 12:03:41 -1420.450572 0.0469 MDMin: 14 12:03:42 -1420.451436 0.0405 MDMin: 15 12:03:43 -1420.451912 0.0147 MDMin: 16 12:03:43 -1420.452583 0.0143 MDMin: 17 12:03:45 -1420.453426 0.0138 MDMin: 18 12:03:46 -1420.454358 0.0229 MDMin: 19 12:03:47 -1420.455120 0.0346 MDMin: 20 12:03:48 -1420.455439 0.0123 MDMin: 21 12:03:49 -1420.455797 0.0115 MDMin: 22 12:03:49 -1420.456269 0.0113 MDMin: 23 12:03:50 -1420.456835 0.0124 MDMin: 24 12:03:51 -1420.457396 0.0187 MDMin: 25 12:03:52 -1420.457763 0.0240 MDMin: 26 12:03:52 -1420.457923 0.0093 MDMin: 27 12:03:53 -1420.458175 0.0087 MDMin: 28 12:03:54 -1420.458490 0.0085 MDMin: 29 12:03:56 -1420.458893 0.0078 MDMin: 30 12:03:57 -1420.459331 0.0083 MDMin: 31 12:03:57 -1420.459760 0.0159 MDMin: 32 12:03:58 -1420.459953 0.0150 MDMin: 33 12:03:59 -1420.459982 0.0105 MDMin: 34 12:04:00 -1420.460068 0.0062 MDMin: 35 12:04:00 -1420.460198 0.0060 MDMin: 36 12:04:02 -1420.460367 0.0057 MDMin: 37 12:04:02 -1420.460557 0.0054 MDMin: 38 12:04:03 -1420.460756 0.0050 MDMin: 39 12:04:04 -1420.460953 0.0117 MDMin: 40 12:04:05 -1420.461016 0.0080 MDMin: 41 12:04:06 -1420.461046 0.0044 MDMin: 42 12:04:08 -1420.461104 0.0043 MDMin: 43 12:04:09 -1420.461184 0.0041 MDMin: 44 12:04:11 -1420.461275 0.0039 MDMin: 45 12:04:12 -1420.461368 0.0070 MDMin: 46 12:04:13 -1420.461444 0.0115 MDMin: 47 12:04:13 -1420.461462 0.0034 MDMin: 48 12:04:14 -1420.461500 0.0034 MDMin: 49 12:04:15 -1420.461546 0.0032 MDMin: 50 12:04:16 -1420.461598 0.0043 MDMin: 51 12:04:17 -1420.461637 0.0065 MDMin: 52 12:04:18 -1420.461663 0.0033 MDMin: 53 12:04:18 -1420.461687 0.0028 MDMin: 54 12:04:19 -1420.461714 0.0028 MDMin: 55 12:04:21 -1420.461748 0.0027 MDMin: 56 12:04:22 -1420.461784 0.0036 MDMin: 57 12:04:23 -1420.461810 0.0043 MDMin: 58 12:04:24 -1420.461824 0.0024 MDMin: 59 12:04:25 -1420.461841 0.0022 MDMin: 60 12:04:26 -1420.461864 0.0022 MDMin: 61 12:04:28 -1420.461888 0.0022 MDMin: 62 12:04:29 -1420.461912 0.0028 MDMin: 63 12:04:30 -1420.461926 0.0027 MDMin: 64 12:04:31 -1420.461935 0.0018 MDMin: 65 12:04:33 -1420.461947 0.0017 MDMin: 66 12:04:34 -1420.461961 0.0017 MDMin: 67 12:04:35 -1420.461981 0.0016 MDMin: 68 12:04:36 -1420.462000 0.0019 MDMin: 69 12:04:37 -1420.462015 0.0033 MDMin: 70 12:04:38 -1420.462020 0.0014 MDMin: 71 12:04:38 -1420.462029 0.0014 MDMin: 72 12:04:39 -1420.462040 0.0015 MDMin: 73 12:04:40 -1420.462051 0.0019 MDMin: 74 12:04:41 -1420.462062 0.0018 MDMin: 75 12:04:42 -1420.462070 0.0019 MDMin: 76 12:04:43 -1420.462072 0.0012 MDMin: 77 12:04:44 -1420.462078 0.0012 MDMin: 78 12:04:44 -1420.462084 0.0011 MDMin: 79 12:04:45 -1420.462091 0.0015 MDMin: 80 12:04:46 -1420.462101 0.0023 MDMin: 81 12:04:47 -1420.462109 0.0025 MDMin: 82 12:04:49 -1420.462113 0.0013 MDMin: 83 12:04:50 -1420.462115 0.0009 Optimization terminated successfully. Current function value: 1420.458624 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0982815127961203 Migration Energy: 0.5929057841130998 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:04:55 -2457.133656 1.7185 MDMin: 1 12:04:57 -2457.346738 1.3143 MDMin: 2 12:04:58 -2457.659626 0.4545 MDMin: 3 12:04:59 -2457.778877 0.1430 MDMin: 4 12:05:00 -2457.808629 0.1405 MDMin: 5 12:05:02 -2457.820937 0.0592 MDMin: 6 12:05:02 -2457.829198 0.0571 MDMin: 7 12:05:03 -2457.835719 0.0422 MDMin: 8 12:05:04 -2457.840250 0.0589 MDMin: 9 12:05:05 -2457.842888 0.0435 MDMin: 10 12:05:06 -2457.844552 0.0247 MDMin: 11 12:05:07 -2457.846128 0.0236 MDMin: 12 12:05:08 -2457.847795 0.0274 MDMin: 13 12:05:09 -2457.849307 0.0470 MDMin: 14 12:05:10 -2457.850114 0.0389 MDMin: 15 12:05:12 -2457.850577 0.0144 MDMin: 16 12:05:12 -2457.851219 0.0141 MDMin: 17 12:05:13 -2457.852041 0.0135 MDMin: 18 12:05:15 -2457.852921 0.0224 MDMin: 19 12:05:16 -2457.853646 0.0338 MDMin: 20 12:05:18 -2457.853949 0.0117 MDMin: 21 12:05:18 -2457.854287 0.0110 MDMin: 22 12:05:20 -2457.854734 0.0108 MDMin: 23 12:05:20 -2457.855264 0.0120 MDMin: 24 12:05:21 -2457.855807 0.0182 MDMin: 25 12:05:23 -2457.856148 0.0227 MDMin: 26 12:05:24 -2457.856304 0.0088 MDMin: 27 12:05:25 -2457.856547 0.0082 MDMin: 28 12:05:26 -2457.856882 0.0079 MDMin: 29 12:05:27 -2457.857268 0.0073 MDMin: 30 12:05:28 -2457.857685 0.0075 MDMin: 31 12:05:30 -2457.858135 0.0118 MDMin: 32 12:05:32 -2457.858388 0.0196 MDMin: 33 12:05:33 -2457.858419 0.0108 MDMin: 34 12:05:34 -2457.858512 0.0058 MDMin: 35 12:05:35 -2457.858646 0.0056 MDMin: 36 12:05:35 -2457.858822 0.0054 MDMin: 37 12:05:36 -2457.859035 0.0052 MDMin: 38 12:05:37 -2457.859256 0.0055 MDMin: 39 12:05:38 -2457.859446 0.0105 MDMin: 40 12:05:40 -2457.859505 0.0045 MDMin: 41 12:05:41 -2457.859585 0.0044 MDMin: 42 12:05:41 -2457.859692 0.0043 MDMin: 43 12:05:43 -2457.859821 0.0042 MDMin: 44 12:05:44 -2457.859958 0.0078 MDMin: 45 12:05:45 -2457.860056 0.0141 MDMin: 46 12:05:47 -2457.860090 0.0036 MDMin: 47 12:05:48 -2457.860151 0.0036 MDMin: 48 12:05:49 -2457.860227 0.0034 MDMin: 49 12:05:49 -2457.860309 0.0034 MDMin: 50 12:05:50 -2457.860406 0.0075 MDMin: 51 12:05:51 -2457.860478 0.0124 MDMin: 52 12:05:52 -2457.860500 0.0031 MDMin: 53 12:05:54 -2457.860542 0.0029 MDMin: 54 12:05:56 -2457.860594 0.0029 MDMin: 55 12:05:56 -2457.860655 0.0043 MDMin: 56 12:05:58 -2457.860710 0.0069 MDMin: 57 12:05:59 -2457.860743 0.0058 MDMin: 58 12:06:00 -2457.860763 0.0026 MDMin: 59 12:06:01 -2457.860794 0.0025 MDMin: 60 12:06:02 -2457.860835 0.0024 MDMin: 61 12:06:03 -2457.860881 0.0024 MDMin: 62 12:06:04 -2457.860932 0.0037 MDMin: 63 12:06:05 -2457.860960 0.0051 MDMin: 64 12:06:06 -2457.860971 0.0021 MDMin: 65 12:06:06 -2457.860992 0.0021 MDMin: 66 12:06:07 -2457.861017 0.0020 MDMin: 67 12:06:08 -2457.861050 0.0020 MDMin: 68 12:06:09 -2457.861087 0.0027 MDMin: 69 12:06:10 -2457.861112 0.0043 MDMin: 70 12:06:11 -2457.861122 0.0017 MDMin: 71 12:06:11 -2457.861136 0.0017 MDMin: 72 12:06:12 -2457.861156 0.0016 MDMin: 73 12:06:13 -2457.861183 0.0016 MDMin: 74 12:06:13 -2457.861209 0.0016 MDMin: 75 12:06:14 -2457.861235 0.0031 MDMin: 76 12:06:15 -2457.861254 0.0053 MDMin: 77 12:06:16 -2457.861257 0.0030 MDMin: 78 12:06:17 -2457.861264 0.0014 MDMin: 79 12:06:17 -2457.861272 0.0014 MDMin: 80 12:06:18 -2457.861282 0.0014 MDMin: 81 12:06:19 -2457.861294 0.0017 MDMin: 82 12:06:20 -2457.861307 0.0024 MDMin: 83 12:06:21 -2457.861314 0.0024 MDMin: 84 12:06:22 -2457.861319 0.0012 MDMin: 85 12:06:23 -2457.861325 0.0012 MDMin: 86 12:06:23 -2457.861335 0.0011 MDMin: 87 12:06:23 -2457.861344 0.0012 MDMin: 88 12:06:24 -2457.861354 0.0019 MDMin: 89 12:06:25 -2457.861363 0.0025 MDMin: 90 12:06:26 -2457.861366 0.0010 MDMin: 91 12:06:27 -2457.861371 0.0010 MDMin: 92 12:06:28 -2457.861377 0.0010 Optimization terminated successfully. Current function value: 2457.857873 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0987071022150303 Migration Energy: 0.5930942786917512 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5926470661524945, 1.098674312593971] [5, 0.5929057841130998, 1.0982815127961203] [6, 0.5930942786917512, 1.0987071022150303] [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: [0.5926470661524945, 0.5929057841130998] Fitting Results: (array([ 0.59317723, -0.03393022]), 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: [0.5929057841130998, 0.5930942786917512] Fitting Results: (array([ 0.5933532 , -0.05592696]), 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: [0.5926470661524945, 0.5929057841130998, 0.5930942786917512] Fitting Results: (array([ 0.59325462, -0.03952395]), array([1.67837391e-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: [1.098674312593971, 1.0982815127961203] Fitting Results: (array([1.09786939, 0.05151473]), 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: [1.0982815127961203, 1.0987071022150303] Fitting Results: (array([ 1.0992917 , -0.12627378]), 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: [1.098674312593971, 1.0982815127961203, 1.0987071022150303] Fitting Results: (array([1.09849494, 0.00630348]), array([1.09642649e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5933531998162724, 9.857864515616654e-05] Vacancy Formation Energy: [1.0992917030651816, 0.0007967613251658179] 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" 0.5933531998162724 "source-unit" "eV" "source-std-uncert-value" 9.857864515616654e-05 } "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" 4.089642539620402 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642539620402 "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" [ "Ag" ] } } { "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" 1.0992917030651816 "source-unit" "eV" "source-std-uncert-value" 0.0007967613251658179 } "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" 4.089642539620402 "source-unit" "angstrom" } "host-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "host-c" { "source-value" 4.089642539620402 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.399998488711962 "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" 4.089642539620402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.089642539620402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.089642539620402 "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" [ "Ag" ] } } ]