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_Olsson_2010_Au__MO_228280943430_000 fcc [4.080000007152559] 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 11:41:17 -969.209939 1.9176 MDMin: 1 11:41:19 -969.464360 1.3618 MDMin: 2 11:41:20 -969.770714 0.3612 MDMin: 3 11:41:20 -969.855821 0.1206 MDMin: 4 11:41:21 -969.875280 0.1209 MDMin: 5 11:41:22 -969.884865 0.0574 MDMin: 6 11:41:23 -969.892031 0.0674 MDMin: 7 11:41:24 -969.897240 0.0565 MDMin: 8 11:41:25 -969.900330 0.0738 MDMin: 9 11:41:25 -969.902043 0.0501 MDMin: 10 11:41:26 -969.903561 0.0306 MDMin: 11 11:41:27 -969.905082 0.0421 MDMin: 12 11:41:28 -969.906431 0.0584 MDMin: 13 11:41:29 -969.907337 0.0458 MDMin: 14 11:41:29 -969.907947 0.0302 MDMin: 15 11:41:30 -969.908585 0.0235 MDMin: 16 11:41:31 -969.909294 0.0241 MDMin: 17 11:41:31 -969.909985 0.0386 MDMin: 18 11:41:32 -969.910531 0.0395 MDMin: 19 11:41:33 -969.910870 0.0195 MDMin: 20 11:41:33 -969.911215 0.0150 MDMin: 21 11:41:34 -969.911614 0.0147 MDMin: 22 11:41:34 -969.912058 0.0230 MDMin: 23 11:41:35 -969.912427 0.0319 MDMin: 24 11:41:35 -969.912643 0.0200 MDMin: 25 11:41:35 -969.912821 0.0099 MDMin: 26 11:41:35 -969.913026 0.0085 MDMin: 27 11:41:35 -969.913279 0.0104 MDMin: 28 11:41:36 -969.913521 0.0180 MDMin: 29 11:41:37 -969.913698 0.0227 MDMin: 30 11:41:38 -969.913781 0.0066 MDMin: 31 11:41:38 -969.913880 0.0059 MDMin: 32 11:41:38 -969.914008 0.0058 MDMin: 33 11:41:39 -969.914155 0.0068 MDMin: 34 11:41:40 -969.914289 0.0145 MDMin: 35 11:41:41 -969.914371 0.0151 MDMin: 36 11:41:42 -969.914397 0.0046 MDMin: 37 11:41:43 -969.914442 0.0042 MDMin: 38 11:41:44 -969.914501 0.0038 MDMin: 39 11:41:44 -969.914568 0.0045 MDMin: 40 11:41:45 -969.914632 0.0081 MDMin: 41 11:41:46 -969.914675 0.0096 MDMin: 42 11:41:47 -969.914691 0.0030 MDMin: 43 11:41:48 -969.914714 0.0027 MDMin: 44 11:41:49 -969.914744 0.0026 MDMin: 45 11:41:49 -969.914779 0.0033 MDMin: 46 11:41:50 -969.914811 0.0057 MDMin: 47 11:41:51 -969.914835 0.0061 MDMin: 48 11:41:52 -969.914842 0.0022 MDMin: 49 11:41:52 -969.914853 0.0019 MDMin: 50 11:41:53 -969.914867 0.0020 MDMin: 51 11:41:53 -969.914883 0.0026 MDMin: 52 11:41:54 -969.914897 0.0036 MDMin: 53 11:41:55 -969.914909 0.0036 MDMin: 54 11:41:56 -969.914915 0.0014 MDMin: 55 11:41:57 -969.914921 0.0016 MDMin: 56 11:41:57 -969.914928 0.0020 MDMin: 57 11:41:58 -969.914937 0.0025 MDMin: 58 11:41:59 -969.914944 0.0026 MDMin: 59 11:42:00 -969.914949 0.0013 MDMin: 60 11:42:00 -969.914953 0.0015 MDMin: 61 11:42:01 -969.914958 0.0017 MDMin: 62 11:42:01 -969.914963 0.0022 MDMin: 63 11:42:02 -969.914968 0.0024 MDMin: 64 11:42:03 -969.914973 0.0012 MDMin: 65 11:42:04 -969.914975 0.0012 MDMin: 66 11:42:05 -969.914978 0.0015 MDMin: 67 11:42:06 -969.914982 0.0017 MDMin: 68 11:42:06 -969.914984 0.0016 MDMin: 69 11:42:07 -969.914987 0.0008 Optimization terminated successfully. Current function value: 969.910951 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9673920482188123 Migration Energy: 0.6716567634128978 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:09 -1898.843704 1.9309 MDMin: 1 11:42:09 -1899.101437 1.3688 MDMin: 2 11:42:10 -1899.410321 0.3605 MDMin: 3 11:42:11 -1899.495965 0.1205 MDMin: 4 11:42:12 -1899.515704 0.1227 MDMin: 5 11:42:13 -1899.525329 0.0574 MDMin: 6 11:42:15 -1899.532422 0.0684 MDMin: 7 11:42:16 -1899.537461 0.0570 MDMin: 8 11:42:17 -1899.540341 0.0730 MDMin: 9 11:42:18 -1899.541895 0.0476 MDMin: 10 11:42:19 -1899.543307 0.0297 MDMin: 11 11:42:20 -1899.544721 0.0408 MDMin: 12 11:42:21 -1899.545957 0.0578 MDMin: 13 11:42:21 -1899.546772 0.0432 MDMin: 14 11:42:22 -1899.547326 0.0278 MDMin: 15 11:42:24 -1899.547925 0.0222 MDMin: 16 11:42:25 -1899.548596 0.0232 MDMin: 17 11:42:25 -1899.549265 0.0378 MDMin: 18 11:42:26 -1899.549797 0.0393 MDMin: 19 11:42:27 -1899.550131 0.0195 MDMin: 20 11:42:28 -1899.550468 0.0148 MDMin: 21 11:42:29 -1899.550890 0.0141 MDMin: 22 11:42:30 -1899.551344 0.0227 MDMin: 23 11:42:31 -1899.551750 0.0325 MDMin: 24 11:42:31 -1899.552011 0.0234 MDMin: 25 11:42:31 -1899.552209 0.0102 MDMin: 26 11:42:31 -1899.552444 0.0086 MDMin: 27 11:42:31 -1899.552737 0.0103 MDMin: 28 11:42:31 -1899.553033 0.0176 MDMin: 29 11:42:32 -1899.553290 0.0253 MDMin: 30 11:42:32 -1899.553422 0.0111 MDMin: 31 11:42:33 -1899.553548 0.0066 MDMin: 32 11:42:33 -1899.553712 0.0064 MDMin: 33 11:42:34 -1899.553897 0.0079 MDMin: 34 11:42:36 -1899.554095 0.0141 MDMin: 35 11:42:37 -1899.554234 0.0179 MDMin: 36 11:42:37 -1899.554307 0.0055 MDMin: 37 11:42:38 -1899.554393 0.0046 MDMin: 38 11:42:39 -1899.554500 0.0047 MDMin: 39 11:42:39 -1899.554628 0.0050 MDMin: 40 11:42:40 -1899.554751 0.0117 MDMin: 41 11:42:41 -1899.554837 0.0174 MDMin: 42 11:42:42 -1899.554868 0.0036 MDMin: 43 11:42:42 -1899.554917 0.0036 MDMin: 44 11:42:43 -1899.554983 0.0033 MDMin: 45 11:42:44 -1899.555057 0.0035 MDMin: 46 11:42:45 -1899.555137 0.0084 MDMin: 47 11:42:46 -1899.555195 0.0154 MDMin: 48 11:42:46 -1899.555219 0.0029 MDMin: 49 11:42:47 -1899.555249 0.0026 MDMin: 50 11:42:48 -1899.555287 0.0026 MDMin: 51 11:42:48 -1899.555331 0.0033 MDMin: 52 11:42:49 -1899.555374 0.0059 MDMin: 53 11:42:50 -1899.555405 0.0054 MDMin: 54 11:42:51 -1899.555420 0.0021 MDMin: 55 11:42:52 -1899.555439 0.0021 MDMin: 56 11:42:53 -1899.555462 0.0021 MDMin: 57 11:42:53 -1899.555489 0.0031 MDMin: 58 11:42:54 -1899.555514 0.0074 MDMin: 59 11:42:55 -1899.555530 0.0057 MDMin: 60 11:42:56 -1899.555538 0.0017 MDMin: 61 11:42:57 -1899.555549 0.0016 MDMin: 62 11:42:58 -1899.555564 0.0020 MDMin: 63 11:42:59 -1899.555579 0.0027 MDMin: 64 11:43:00 -1899.555597 0.0043 MDMin: 65 11:43:01 -1899.555607 0.0036 MDMin: 66 11:43:01 -1899.555613 0.0013 MDMin: 67 11:43:02 -1899.555621 0.0016 MDMin: 68 11:43:03 -1899.555630 0.0020 MDMin: 69 11:43:04 -1899.555643 0.0029 MDMin: 70 11:43:05 -1899.555652 0.0041 MDMin: 71 11:43:05 -1899.555663 0.0028 MDMin: 72 11:43:07 -1899.555668 0.0014 MDMin: 73 11:43:07 -1899.555673 0.0011 MDMin: 74 11:43:08 -1899.555678 0.0015 MDMin: 75 11:43:09 -1899.555684 0.0020 MDMin: 76 11:43:10 -1899.555690 0.0022 MDMin: 77 11:43:11 -1899.555694 0.0014 MDMin: 78 11:43:12 -1899.555697 0.0014 MDMin: 79 11:43:13 -1899.555701 0.0009 Optimization terminated successfully. Current function value: 1899.551641 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9655453402308467 Migration Energy: 0.6728132820812789 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:15 -3285.682602 1.9341 MDMin: 1 11:43:16 -3285.941132 1.3705 MDMin: 2 11:43:16 -3286.250558 0.3602 MDMin: 3 11:43:17 -3286.336197 0.1206 MDMin: 4 11:43:18 -3286.355916 0.1227 MDMin: 5 11:43:20 -3286.365570 0.0575 MDMin: 6 11:43:21 -3286.372692 0.0687 MDMin: 7 11:43:23 -3286.377736 0.0574 MDMin: 8 11:43:24 -3286.380596 0.0732 MDMin: 9 11:43:25 -3286.382122 0.0471 MDMin: 10 11:43:26 -3286.383514 0.0297 MDMin: 11 11:43:26 -3286.384901 0.0407 MDMin: 12 11:43:28 -3286.386094 0.0578 MDMin: 13 11:43:29 -3286.386862 0.0419 MDMin: 14 11:43:30 -3286.387383 0.0264 MDMin: 15 11:43:32 -3286.387954 0.0215 MDMin: 16 11:43:33 -3286.388588 0.0226 MDMin: 17 11:43:35 -3286.389218 0.0375 MDMin: 18 11:43:36 -3286.389705 0.0380 MDMin: 19 11:43:37 -3286.390004 0.0174 MDMin: 20 11:43:38 -3286.390319 0.0137 MDMin: 21 11:43:39 -3286.390716 0.0135 MDMin: 22 11:43:39 -3286.391141 0.0221 MDMin: 23 11:43:40 -3286.391520 0.0323 MDMin: 24 11:43:42 -3286.391756 0.0219 MDMin: 25 11:43:42 -3286.391939 0.0096 MDMin: 26 11:43:43 -3286.392161 0.0080 MDMin: 27 11:43:44 -3286.392438 0.0097 MDMin: 28 11:43:44 -3286.392724 0.0168 MDMin: 29 11:43:45 -3286.392976 0.0249 MDMin: 30 11:43:46 -3286.393105 0.0116 MDMin: 31 11:43:47 -3286.393229 0.0063 MDMin: 32 11:43:48 -3286.393388 0.0062 MDMin: 33 11:43:49 -3286.393573 0.0073 MDMin: 34 11:43:50 -3286.393775 0.0132 MDMin: 35 11:43:51 -3286.393932 0.0186 MDMin: 36 11:43:52 -3286.394018 0.0072 MDMin: 37 11:43:53 -3286.394105 0.0042 MDMin: 38 11:43:54 -3286.394217 0.0046 MDMin: 39 11:43:55 -3286.394349 0.0057 MDMin: 40 11:43:55 -3286.394483 0.0120 MDMin: 41 11:43:56 -3286.394581 0.0176 MDMin: 42 11:43:57 -3286.394626 0.0036 MDMin: 43 11:43:58 -3286.394686 0.0035 MDMin: 44 11:43:58 -3286.394766 0.0033 MDMin: 45 11:43:58 -3286.394861 0.0036 MDMin: 46 11:43:59 -3286.394962 0.0071 MDMin: 47 11:43:59 -3286.395045 0.0117 MDMin: 48 11:44:00 -3286.395087 0.0035 MDMin: 49 11:44:00 -3286.395127 0.0028 MDMin: 50 11:44:02 -3286.395180 0.0028 MDMin: 51 11:44:03 -3286.395241 0.0055 MDMin: 52 11:44:04 -3286.395302 0.0129 MDMin: 53 11:44:05 -3286.395336 0.0099 MDMin: 54 11:44:06 -3286.395353 0.0023 MDMin: 55 11:44:07 -3286.395380 0.0022 MDMin: 56 11:44:08 -3286.395417 0.0021 MDMin: 57 11:44:10 -3286.395463 0.0029 MDMin: 58 11:44:10 -3286.395513 0.0047 MDMin: 59 11:44:11 -3286.395557 0.0113 MDMin: 60 11:44:12 -3286.395584 0.0056 MDMin: 61 11:44:13 -3286.395597 0.0018 MDMin: 62 11:44:13 -3286.395616 0.0018 MDMin: 63 11:44:14 -3286.395642 0.0021 MDMin: 64 11:44:15 -3286.395671 0.0030 MDMin: 65 11:44:15 -3286.395703 0.0053 MDMin: 66 11:44:17 -3286.395723 0.0066 MDMin: 67 11:44:18 -3286.395733 0.0016 MDMin: 68 11:44:19 -3286.395747 0.0016 MDMin: 69 11:44:20 -3286.395764 0.0020 MDMin: 70 11:44:21 -3286.395787 0.0029 MDMin: 71 11:44:21 -3286.395807 0.0045 MDMin: 72 11:44:22 -3286.395827 0.0061 MDMin: 73 11:44:22 -3286.395836 0.0013 MDMin: 74 11:44:23 -3286.395845 0.0012 MDMin: 75 11:44:24 -3286.395858 0.0016 MDMin: 76 11:44:25 -3286.395871 0.0023 MDMin: 77 11:44:26 -3286.395887 0.0039 MDMin: 78 11:44:26 -3286.395899 0.0059 MDMin: 79 11:44:26 -3286.395903 0.0011 MDMin: 80 11:44:27 -3286.395909 0.0016 MDMin: 81 11:44:28 -3286.395918 0.0017 MDMin: 82 11:44:30 -3286.395928 0.0012 MDMin: 83 11:44:30 -3286.395939 0.0018 MDMin: 84 11:44:31 -3286.395948 0.0026 MDMin: 85 11:44:31 -3286.395953 0.0012 MDMin: 86 11:44:31 -3286.395958 0.0009 Optimization terminated successfully. Current function value: 3286.391886 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9647377503420103 Migration Energy: 0.6733762607636891 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6716567634128978, 0.9673920482188123] [5, 0.6728132820812789, 0.9655453402308467] [6, 0.6733762607636891, 0.9647377503420103] [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: [0.6716567634128978, 0.6728132820812789] Fitting Results: (array([ 0.67402668, -0.15167458]), 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: [0.6728132820812789, 0.6733762607636891] Fitting Results: (array([ 0.67414958, -0.16703763]), 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: [0.6716567634128978, 0.6728132820812789, 0.6733762607636891] Fitting Results: (array([ 0.67408073, -0.15558137]), array([8.18704377e-10]), 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: [0.9673920482188123, 0.9655453402308467] Fitting Results: (array([0.96360781, 0.24219121]), 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: [0.9655453402308467, 0.9647377503420103] Fitting Results: (array([0.96362842, 0.23961458]), 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: [0.9673920482188123, 0.9655453402308467, 0.9647377503420103] Fitting Results: (array([0.96361688, 0.24153598]), array([2.30290467e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.674149583129637, 6.884969819154207e-05] Vacancy Formation Energy: [0.9636284235716307, 1.154719407692184e-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" 0.674149583129637 "source-unit" "eV" "source-std-uncert-value" 6.884969819154207e-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" 4.080000007152559 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000007152559 "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" 0.9636284235716307 "source-unit" "eV" "source-std-uncert-value" 1.154719407692184e-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" 4.080000007152559 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000007152559 "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" -15.239999999979233 "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" 4.080000007152559 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000007152559 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000007152559 "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" ] } } ]