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_2004NISTretabulation_Au__MO_684444719999_000 fcc [4.080053400993348] 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 11:41:16 -999.914167 1.6513 MDMin: 1 11:41:17 -1000.109099 1.2535 MDMin: 2 11:41:17 -1000.390472 0.4235 MDMin: 3 11:41:18 -1000.494127 0.1322 MDMin: 4 11:41:20 -1000.521374 0.1340 MDMin: 5 11:41:20 -1000.533029 0.0547 MDMin: 6 11:41:21 -1000.540803 0.0560 MDMin: 7 11:41:22 -1000.546948 0.0383 MDMin: 8 11:41:23 -1000.551333 0.0572 MDMin: 9 11:41:24 -1000.554044 0.0463 MDMin: 10 11:41:25 -1000.555765 0.0277 MDMin: 11 11:41:25 -1000.557278 0.0301 MDMin: 12 11:41:26 -1000.558835 0.0314 MDMin: 13 11:41:27 -1000.560206 0.0466 MDMin: 14 11:41:27 -1000.561021 0.0420 MDMin: 15 11:41:28 -1000.561539 0.0175 MDMin: 16 11:41:29 -1000.562169 0.0148 MDMin: 17 11:41:29 -1000.562923 0.0174 MDMin: 18 11:41:30 -1000.563708 0.0242 MDMin: 19 11:41:30 -1000.564311 0.0357 MDMin: 20 11:41:31 -1000.564601 0.0125 MDMin: 21 11:41:32 -1000.564928 0.0110 MDMin: 22 11:41:33 -1000.565340 0.0109 MDMin: 23 11:41:33 -1000.565807 0.0127 MDMin: 24 11:41:34 -1000.566246 0.0214 MDMin: 25 11:41:35 -1000.566496 0.0202 MDMin: 26 11:41:36 -1000.566619 0.0084 MDMin: 27 11:41:36 -1000.566802 0.0079 MDMin: 28 11:41:37 -1000.567039 0.0075 MDMin: 29 11:41:38 -1000.567315 0.0068 MDMin: 30 11:41:38 -1000.567609 0.0065 MDMin: 31 11:41:39 -1000.567894 0.0080 MDMin: 32 11:41:40 -1000.568047 0.0193 MDMin: 33 11:41:40 -1000.568060 0.0144 MDMin: 34 11:41:41 -1000.568097 0.0046 MDMin: 35 11:41:42 -1000.568162 0.0043 MDMin: 36 11:41:43 -1000.568241 0.0042 MDMin: 37 11:41:43 -1000.568330 0.0039 MDMin: 38 11:41:44 -1000.568415 0.0065 MDMin: 39 11:41:45 -1000.568460 0.0073 MDMin: 40 11:41:46 -1000.568472 0.0034 MDMin: 41 11:41:47 -1000.568496 0.0030 MDMin: 42 11:41:48 -1000.568526 0.0027 MDMin: 43 11:41:49 -1000.568556 0.0027 MDMin: 44 11:41:50 -1000.568595 0.0029 MDMin: 45 11:41:51 -1000.568625 0.0046 MDMin: 46 11:41:52 -1000.568636 0.0021 MDMin: 47 11:41:53 -1000.568647 0.0020 MDMin: 48 11:41:54 -1000.568665 0.0018 MDMin: 49 11:41:55 -1000.568684 0.0019 MDMin: 50 11:41:56 -1000.568699 0.0020 MDMin: 51 11:41:57 -1000.568716 0.0026 MDMin: 52 11:41:57 -1000.568722 0.0015 MDMin: 53 11:41:59 -1000.568729 0.0014 MDMin: 54 11:42:00 -1000.568737 0.0015 MDMin: 55 11:42:02 -1000.568746 0.0019 MDMin: 56 11:42:02 -1000.568755 0.0031 MDMin: 57 11:42:03 -1000.568760 0.0015 MDMin: 58 11:42:04 -1000.568763 0.0014 MDMin: 59 11:42:04 -1000.568767 0.0013 MDMin: 60 11:42:05 -1000.568773 0.0011 MDMin: 61 11:42:06 -1000.568778 0.0012 MDMin: 62 11:42:07 -1000.568784 0.0016 MDMin: 63 11:42:08 -1000.568788 0.0012 MDMin: 64 11:42:10 -1000.568790 0.0009 Optimization terminated successfully. Current function value: 1000.565221 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9999053562268045 Migration Energy: 0.5861583507409023 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:16 -1958.831420 1.6610 MDMin: 1 11:42:17 -1959.028495 1.2590 MDMin: 2 11:42:18 -1959.311833 0.4225 MDMin: 3 11:42:20 -1959.415855 0.1323 MDMin: 4 11:42:20 -1959.443233 0.1346 MDMin: 5 11:42:21 -1959.454923 0.0549 MDMin: 6 11:42:22 -1959.462627 0.0565 MDMin: 7 11:42:23 -1959.468600 0.0389 MDMin: 8 11:42:24 -1959.472676 0.0587 MDMin: 9 11:42:25 -1959.475118 0.0439 MDMin: 10 11:42:26 -1959.476644 0.0261 MDMin: 11 11:42:27 -1959.478042 0.0285 MDMin: 12 11:42:28 -1959.479499 0.0305 MDMin: 13 11:42:30 -1959.480773 0.0458 MDMin: 14 11:42:31 -1959.481512 0.0397 MDMin: 15 11:42:33 -1959.481995 0.0165 MDMin: 16 11:42:34 -1959.482595 0.0139 MDMin: 17 11:42:35 -1959.483330 0.0167 MDMin: 18 11:42:36 -1959.484105 0.0235 MDMin: 19 11:42:37 -1959.484736 0.0363 MDMin: 20 11:42:37 -1959.485051 0.0149 MDMin: 21 11:42:38 -1959.485384 0.0105 MDMin: 22 11:42:39 -1959.485812 0.0105 MDMin: 23 11:42:40 -1959.486305 0.0132 MDMin: 24 11:42:41 -1959.486799 0.0217 MDMin: 25 11:42:42 -1959.487134 0.0254 MDMin: 26 11:42:43 -1959.487300 0.0089 MDMin: 27 11:42:44 -1959.487525 0.0080 MDMin: 28 11:42:45 -1959.487820 0.0080 MDMin: 29 11:42:46 -1959.488163 0.0076 MDMin: 30 11:42:46 -1959.488523 0.0140 MDMin: 31 11:42:47 -1959.488787 0.0233 MDMin: 32 11:42:48 -1959.488865 0.0063 MDMin: 33 11:42:49 -1959.489002 0.0062 MDMin: 34 11:42:49 -1959.489174 0.0058 MDMin: 35 11:42:50 -1959.489374 0.0060 MDMin: 36 11:42:52 -1959.489570 0.0089 MDMin: 37 11:42:53 -1959.489737 0.0194 MDMin: 38 11:42:54 -1959.489784 0.0049 MDMin: 39 11:42:55 -1959.489861 0.0045 MDMin: 40 11:42:56 -1959.489963 0.0045 MDMin: 41 11:42:57 -1959.490082 0.0041 MDMin: 42 11:42:58 -1959.490210 0.0056 MDMin: 43 11:42:59 -1959.490319 0.0131 MDMin: 44 11:42:59 -1959.490360 0.0056 MDMin: 45 11:43:01 -1959.490390 0.0034 MDMin: 46 11:43:02 -1959.490433 0.0033 MDMin: 47 11:43:02 -1959.490490 0.0031 MDMin: 48 11:43:03 -1959.490557 0.0030 MDMin: 49 11:43:05 -1959.490624 0.0028 MDMin: 50 11:43:05 -1959.490697 0.0049 MDMin: 51 11:43:06 -1959.490743 0.0091 MDMin: 52 11:43:06 -1959.490752 0.0049 MDMin: 53 11:43:07 -1959.490770 0.0024 MDMin: 54 11:43:08 -1959.490790 0.0021 MDMin: 55 11:43:09 -1959.490815 0.0022 MDMin: 56 11:43:10 -1959.490841 0.0029 MDMin: 57 11:43:11 -1959.490869 0.0057 MDMin: 58 11:43:11 -1959.490882 0.0036 MDMin: 59 11:43:12 -1959.490891 0.0018 MDMin: 60 11:43:13 -1959.490904 0.0017 MDMin: 61 11:43:15 -1959.490920 0.0017 MDMin: 62 11:43:16 -1959.490941 0.0016 MDMin: 63 11:43:17 -1959.490960 0.0024 MDMin: 64 11:43:19 -1959.490974 0.0048 MDMin: 65 11:43:20 -1959.490978 0.0014 MDMin: 66 11:43:20 -1959.490987 0.0014 MDMin: 67 11:43:21 -1959.490998 0.0013 MDMin: 68 11:43:22 -1959.491008 0.0014 MDMin: 69 11:43:23 -1959.491020 0.0023 MDMin: 70 11:43:23 -1959.491033 0.0038 MDMin: 71 11:43:25 -1959.491038 0.0014 MDMin: 72 11:43:27 -1959.491041 0.0011 MDMin: 73 11:43:28 -1959.491046 0.0014 MDMin: 74 11:43:29 -1959.491052 0.0016 MDMin: 75 11:43:30 -1959.491060 0.0011 MDMin: 76 11:43:31 -1959.491066 0.0012 MDMin: 77 11:43:33 -1959.491072 0.0018 MDMin: 78 11:43:34 -1959.491075 0.0010 Optimization terminated successfully. Current function value: 1959.487475 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9975874846647912 Migration Energy: 0.5874519594760841 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:39 -3389.352099 1.6636 MDMin: 1 11:43:40 -3389.549786 1.2604 MDMin: 2 11:43:41 -3389.833685 0.4222 MDMin: 3 11:43:42 -3389.937747 0.1321 MDMin: 4 11:43:43 -3389.965059 0.1347 MDMin: 5 11:43:44 -3389.976727 0.0547 MDMin: 6 11:43:45 -3389.984473 0.0563 MDMin: 7 11:43:46 -3389.990439 0.0391 MDMin: 8 11:43:47 -3389.994501 0.0593 MDMin: 9 11:43:48 -3389.996892 0.0439 MDMin: 10 11:43:50 -3389.998354 0.0260 MDMin: 11 11:43:51 -3389.999705 0.0280 MDMin: 12 11:43:53 -3390.001119 0.0302 MDMin: 13 11:43:54 -3390.002332 0.0456 MDMin: 14 11:43:54 -3390.003026 0.0385 MDMin: 15 11:43:54 -3390.003479 0.0157 MDMin: 16 11:43:55 -3390.004042 0.0135 MDMin: 17 11:43:56 -3390.004734 0.0159 MDMin: 18 11:43:57 -3390.005466 0.0226 MDMin: 19 11:43:58 -3390.006055 0.0360 MDMin: 20 11:43:59 -3390.006339 0.0136 MDMin: 21 11:44:00 -3390.006651 0.0100 MDMin: 22 11:44:02 -3390.007053 0.0099 MDMin: 23 11:44:03 -3390.007517 0.0123 MDMin: 24 11:44:04 -3390.007998 0.0205 MDMin: 25 11:44:05 -3390.008317 0.0248 MDMin: 26 11:44:06 -3390.008471 0.0082 MDMin: 27 11:44:06 -3390.008689 0.0074 MDMin: 28 11:44:07 -3390.008975 0.0074 MDMin: 29 11:44:08 -3390.009314 0.0068 MDMin: 30 11:44:09 -3390.009663 0.0121 MDMin: 31 11:44:10 -3390.009950 0.0224 MDMin: 32 11:44:11 -3390.010042 0.0060 MDMin: 33 11:44:12 -3390.010173 0.0056 MDMin: 34 11:44:14 -3390.010347 0.0055 MDMin: 35 11:44:15 -3390.010545 0.0051 MDMin: 36 11:44:16 -3390.010776 0.0060 MDMin: 37 11:44:17 -3390.010996 0.0131 MDMin: 38 11:44:18 -3390.011102 0.0122 MDMin: 39 11:44:19 -3390.011141 0.0048 MDMin: 40 11:44:21 -3390.011217 0.0042 MDMin: 41 11:44:22 -3390.011314 0.0042 MDMin: 42 11:44:24 -3390.011436 0.0039 MDMin: 43 11:44:25 -3390.011561 0.0053 MDMin: 44 11:44:26 -3390.011681 0.0097 MDMin: 45 11:44:27 -3390.011740 0.0064 MDMin: 46 11:44:28 -3390.011780 0.0033 MDMin: 47 11:44:29 -3390.011834 0.0033 MDMin: 48 11:44:30 -3390.011906 0.0031 MDMin: 49 11:44:32 -3390.011988 0.0032 MDMin: 50 11:44:33 -3390.012081 0.0055 MDMin: 51 11:44:34 -3390.012151 0.0117 MDMin: 52 11:44:36 -3390.012169 0.0029 MDMin: 53 11:44:37 -3390.012202 0.0026 MDMin: 54 11:44:38 -3390.012245 0.0027 MDMin: 55 11:44:39 -3390.012294 0.0036 MDMin: 56 11:44:40 -3390.012348 0.0066 MDMin: 57 11:44:41 -3390.012380 0.0061 MDMin: 58 11:44:42 -3390.012396 0.0023 MDMin: 59 11:44:42 -3390.012423 0.0022 MDMin: 60 11:44:43 -3390.012454 0.0022 MDMin: 61 11:44:44 -3390.012491 0.0021 MDMin: 62 11:44:45 -3390.012538 0.0029 MDMin: 63 11:44:46 -3390.012576 0.0060 MDMin: 64 11:44:46 -3390.012593 0.0020 MDMin: 65 11:44:47 -3390.012607 0.0019 MDMin: 66 11:44:47 -3390.012627 0.0018 MDMin: 67 11:44:48 -3390.012654 0.0018 MDMin: 68 11:44:49 -3390.012680 0.0018 MDMin: 69 11:44:50 -3390.012709 0.0028 MDMin: 70 11:44:51 -3390.012730 0.0036 MDMin: 71 11:44:52 -3390.012739 0.0015 MDMin: 72 11:44:53 -3390.012752 0.0015 MDMin: 73 11:44:55 -3390.012769 0.0014 MDMin: 74 11:44:55 -3390.012789 0.0020 MDMin: 75 11:44:56 -3390.012812 0.0023 MDMin: 76 11:44:57 -3390.012830 0.0034 MDMin: 77 11:44:58 -3390.012846 0.0070 MDMin: 78 11:44:59 -3390.012851 0.0027 MDMin: 79 11:45:00 -3390.012858 0.0016 MDMin: 80 11:45:01 -3390.012866 0.0015 MDMin: 81 11:45:01 -3390.012875 0.0019 MDMin: 82 11:45:02 -3390.012885 0.0026 MDMin: 83 11:45:02 -3390.012893 0.0027 MDMin: 84 11:45:03 -3390.012897 0.0014 MDMin: 85 11:45:04 -3390.012904 0.0011 MDMin: 86 11:45:04 -3390.012909 0.0013 MDMin: 87 11:45:05 -3390.012917 0.0015 MDMin: 88 11:45:05 -3390.012923 0.0020 MDMin: 89 11:45:06 -3390.012930 0.0019 MDMin: 90 11:45:07 -3390.012934 0.0011 MDMin: 91 11:45:08 -3390.012939 0.0009 Optimization terminated successfully. Current function value: 3390.009327 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9968918225686139 Migration Energy: 0.5881294867986071 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5861583507409023, 0.9999053562268045] [5, 0.5874519594760841, 0.9975874846647912] [6, 0.5881294867986071, 0.9968918225686139] [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: [0.5861583507409023, 0.5874519594760841] Fitting Results: (array([ 0.58880919, -0.1696536 ]), 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: [0.5874519594760841, 0.5881294867986071] Fitting Results: (array([ 0.58906016, -0.20102459]), 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: [0.5861583507409023, 0.5874519594760841, 0.5881294867986071] Fitting Results: (array([ 0.58891957, -0.17763118]), array([3.41372444e-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: [0.9999053562268045, 0.9975874846647912] Fitting Results: (array([0.99515562, 0.30398316]), 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: [0.9975874846647912, 0.9968918225686139] Fitting Results: (array([0.99593624, 0.20640524]), 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: [0.9999053562268045, 0.9975874846647912, 0.9968918225686139] Fitting Results: (array([0.99549895, 0.27916929]), array([3.30274644e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5890601561976774, 0.00014058944458861244] Vacancy Formation Energy: [0.9959362427661727, 0.0004372966003002299] 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" 0.5890601561976774 "source-unit" "eV" "source-std-uncert-value" 0.00014058944458861244 } "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" 4.080053400993348 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053400993348 "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" 0.9959362427661727 "source-unit" "eV" "source-std-uncert-value" 0.0004372966003002299 } "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" 4.080053400993348 "source-unit" "angstrom" } "host-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "host-c" { "source-value" 4.080053400993348 "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" -15.72002015464725 "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" 4.080053400993348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080053400993348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080053400993348 "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" ] } } ]