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: Pt EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001 fcc [3.9200812876224522] 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 13:16:06 -1468.321802 2.008935 MDMin: 1 13:16:07 -1468.611216 1.410571 MDMin: 2 13:16:08 -1468.950109 0.273797 MDMin: 3 13:16:08 -1469.038350 0.145497 MDMin: 4 13:16:09 -1469.055679 0.067248 MDMin: 5 13:16:10 -1469.064540 0.070115 MDMin: 6 13:16:11 -1469.070078 0.060382 MDMin: 7 13:16:12 -1469.072763 0.067044 MDMin: 8 13:16:13 -1469.076025 0.023990 MDMin: 9 13:16:14 -1469.077679 0.021383 MDMin: 10 13:16:15 -1469.079414 0.021299 MDMin: 11 13:16:16 -1469.080840 0.044585 MDMin: 12 13:16:17 -1469.081307 0.049039 MDMin: 13 13:16:17 -1469.081399 0.027535 MDMin: 14 13:16:18 -1469.081674 0.019711 MDMin: 15 13:16:19 -1469.081912 0.015640 MDMin: 16 13:16:20 -1469.082128 0.017017 MDMin: 17 13:16:20 -1469.082306 0.017878 MDMin: 18 13:16:20 -1469.082434 0.011039 MDMin: 19 13:16:21 -1469.082540 0.008772 MDMin: 20 13:16:21 -1469.082644 0.008772 MDMin: 21 13:16:21 -1469.082751 0.009267 MDMin: 22 13:16:22 -1469.082816 0.007712 MDMin: 23 13:16:22 -1469.082865 0.006093 MDMin: 24 13:16:23 -1469.082926 0.006000 MDMin: 25 13:16:23 -1469.082975 0.005535 MDMin: 26 13:16:23 -1469.083022 0.005556 MDMin: 27 13:16:24 -1469.083048 0.004318 MDMin: 28 13:16:24 -1469.083076 0.004650 MDMin: 29 13:16:25 -1469.083107 0.004078 MDMin: 30 13:16:25 -1469.083139 0.004303 MDMin: 31 13:16:25 -1469.083152 0.003775 MDMin: 32 13:16:26 -1469.083165 0.003197 MDMin: 33 13:16:26 -1469.083185 0.003333 MDMin: 34 13:16:27 -1469.083200 0.003431 MDMin: 35 13:16:27 -1469.083213 0.002397 MDMin: 36 13:16:27 -1469.083220 0.002213 MDMin: 37 13:16:28 -1469.083229 0.002680 MDMin: 38 13:16:28 -1469.083240 0.003075 MDMin: 39 13:16:28 -1469.083254 0.002302 MDMin: 40 13:16:29 -1469.083259 0.002289 MDMin: 41 13:16:29 -1469.083263 0.001635 MDMin: 42 13:16:30 -1469.083268 0.002349 MDMin: 43 13:16:30 -1469.083275 0.002931 MDMin: 44 13:16:31 -1469.083284 0.001842 MDMin: 45 13:16:31 -1469.083289 0.001813 MDMin: 46 13:16:32 -1469.083293 0.001516 MDMin: 47 13:16:32 -1469.083296 0.001926 MDMin: 48 13:16:33 -1469.083300 0.001983 MDMin: 49 13:16:33 -1469.083304 0.002155 MDMin: 50 13:16:34 -1469.083307 0.001959 MDMin: 51 13:16:34 -1469.083310 0.000997 Optimization terminated successfully. Current function value: 1469.077300 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5426828163165283 Migration Energy: 0.7293476720176386 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:16:40 -2876.202376 2.012323 MDMin: 1 13:16:41 -2876.492710 1.411530 MDMin: 2 13:16:41 -2876.831693 0.272084 MDMin: 3 13:16:42 -2876.919559 0.148529 MDMin: 4 13:16:42 -2876.937111 0.067814 MDMin: 5 13:16:42 -2876.946085 0.070906 MDMin: 6 13:16:43 -2876.951775 0.061823 MDMin: 7 13:16:43 -2876.954393 0.072178 MDMin: 8 13:16:44 -2876.957793 0.023920 MDMin: 9 13:16:44 -2876.959493 0.021526 MDMin: 10 13:16:45 -2876.961326 0.021831 MDMin: 11 13:16:45 -2876.962909 0.045435 MDMin: 12 13:16:45 -2876.963521 0.053934 MDMin: 13 13:16:46 -2876.963648 0.030192 MDMin: 14 13:16:46 -2876.964016 0.021507 MDMin: 15 13:16:47 -2876.964359 0.018351 MDMin: 16 13:16:47 -2876.964674 0.021514 MDMin: 17 13:16:48 -2876.964956 0.022185 MDMin: 18 13:16:48 -2876.965155 0.013567 MDMin: 19 13:16:48 -2876.965331 0.012014 MDMin: 20 13:16:49 -2876.965520 0.012503 MDMin: 21 13:16:49 -2876.965703 0.013158 MDMin: 22 13:16:50 -2876.965825 0.011612 MDMin: 23 13:16:50 -2876.965923 0.008035 MDMin: 24 13:16:50 -2876.966040 0.007272 MDMin: 25 13:16:51 -2876.966146 0.008964 MDMin: 26 13:16:51 -2876.966241 0.009274 MDMin: 27 13:16:52 -2876.966302 0.005597 MDMin: 28 13:16:52 -2876.966363 0.005204 MDMin: 29 13:16:52 -2876.966433 0.005275 MDMin: 30 13:16:53 -2876.966503 0.007581 MDMin: 31 13:16:53 -2876.966541 0.004719 MDMin: 32 13:16:54 -2876.966573 0.003722 MDMin: 33 13:16:54 -2876.966616 0.003896 MDMin: 34 13:16:54 -2876.966656 0.004699 MDMin: 35 13:16:55 -2876.966693 0.004829 MDMin: 36 13:16:55 -2876.966712 0.002701 MDMin: 37 13:16:56 -2876.966734 0.003237 MDMin: 38 13:16:56 -2876.966760 0.003014 MDMin: 39 13:16:57 -2876.966790 0.003630 MDMin: 40 13:16:57 -2876.966804 0.002969 MDMin: 41 13:16:57 -2876.966814 0.002173 MDMin: 42 13:16:58 -2876.966828 0.002591 MDMin: 43 13:16:58 -2876.966844 0.003348 MDMin: 44 13:16:59 -2876.966865 0.003185 MDMin: 45 13:16:59 -2876.966876 0.002284 MDMin: 46 13:17:00 -2876.966880 0.001584 MDMin: 47 13:17:00 -2876.966888 0.002518 MDMin: 48 13:17:00 -2876.966898 0.003186 MDMin: 49 13:17:01 -2876.966911 0.003147 MDMin: 50 13:17:01 -2876.966919 0.003509 MDMin: 51 13:17:02 -2876.966923 0.001710 MDMin: 52 13:17:02 -2876.966928 0.001018 MDMin: 53 13:17:02 -2876.966934 0.001941 MDMin: 54 13:17:03 -2876.966942 0.003010 MDMin: 55 13:17:03 -2876.966949 0.001190 MDMin: 56 13:17:04 -2876.966952 0.000920 Optimization terminated successfully. Current function value: 2876.960930 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5389812056591836 Migration Energy: 0.7287778381232783 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:17:10 -4976.481856 2.013952 MDMin: 1 13:17:11 -4976.772627 1.412053 MDMin: 2 13:17:11 -4977.111689 0.271395 MDMin: 3 13:17:12 -4977.199337 0.149803 MDMin: 4 13:17:12 -4977.216961 0.067815 MDMin: 5 13:17:13 -4977.226003 0.070796 MDMin: 6 13:17:13 -4977.231776 0.062063 MDMin: 7 13:17:14 -4977.234348 0.073180 MDMin: 8 13:17:14 -4977.237817 0.023947 MDMin: 9 13:17:15 -4977.239529 0.021730 MDMin: 10 13:17:15 -4977.241364 0.021826 MDMin: 11 13:17:15 -4977.242952 0.043090 MDMin: 12 13:17:16 -4977.243639 0.055978 MDMin: 13 13:17:16 -4977.243781 0.031476 MDMin: 14 13:17:17 -4977.244176 0.022013 MDMin: 15 13:17:17 -4977.244535 0.018438 MDMin: 16 13:17:18 -4977.244883 0.021778 MDMin: 17 13:17:18 -4977.245201 0.023341 MDMin: 18 13:17:19 -4977.245424 0.014678 MDMin: 19 13:17:19 -4977.245618 0.012551 MDMin: 20 13:17:20 -4977.245848 0.012762 MDMin: 21 13:17:20 -4977.246058 0.013599 MDMin: 22 13:17:20 -4977.246215 0.013055 MDMin: 23 13:17:21 -4977.246344 0.008604 MDMin: 24 13:17:21 -4977.246479 0.007516 MDMin: 25 13:17:22 -4977.246624 0.009084 MDMin: 26 13:17:22 -4977.246755 0.009995 MDMin: 27 13:17:23 -4977.246837 0.006432 MDMin: 28 13:17:23 -4977.246918 0.005514 MDMin: 29 13:17:24 -4977.247021 0.005910 MDMin: 30 13:17:24 -4977.247110 0.007428 MDMin: 31 13:17:25 -4977.247181 0.006057 MDMin: 32 13:17:25 -4977.247233 0.004093 MDMin: 33 13:17:26 -4977.247292 0.004467 MDMin: 34 13:17:26 -4977.247360 0.004469 MDMin: 35 13:17:27 -4977.247424 0.005625 MDMin: 36 13:17:27 -4977.247457 0.003536 MDMin: 37 13:17:27 -4977.247491 0.003473 MDMin: 38 13:17:28 -4977.247536 0.003247 MDMin: 39 13:17:28 -4977.247580 0.004028 MDMin: 40 13:17:29 -4977.247616 0.003333 MDMin: 41 13:17:29 -4977.247637 0.002720 MDMin: 42 13:17:30 -4977.247661 0.002819 MDMin: 43 13:17:30 -4977.247694 0.002962 MDMin: 44 13:17:31 -4977.247728 0.003617 MDMin: 45 13:17:31 -4977.247744 0.002586 MDMin: 46 13:17:32 -4977.247758 0.001926 MDMin: 47 13:17:32 -4977.247776 0.002361 MDMin: 48 13:17:32 -4977.247798 0.003111 MDMin: 49 13:17:33 -4977.247823 0.002455 MDMin: 50 13:17:33 -4977.247833 0.002218 MDMin: 51 13:17:34 -4977.247841 0.001652 MDMin: 52 13:17:34 -4977.247853 0.002446 MDMin: 53 13:17:35 -4977.247868 0.003194 MDMin: 54 13:17:35 -4977.247885 0.002478 MDMin: 55 13:17:36 -4977.247893 0.001933 MDMin: 56 13:17:36 -4977.247898 0.001425 MDMin: 57 13:17:37 -4977.247906 0.002353 MDMin: 58 13:17:37 -4977.247916 0.003067 MDMin: 59 13:17:37 -4977.247928 0.002757 MDMin: 60 13:17:38 -4977.247937 0.002458 MDMin: 61 13:17:38 -4977.247940 0.001555 MDMin: 62 13:17:39 -4977.247946 0.000908 Optimization terminated successfully. Current function value: 4977.241920 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5373966800298149 Migration Energy: 0.7284154798626332 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7293476720176386, 1.5426828163165283] [5, 0.7287778381232783, 1.5389812056591836] [6, 0.7284154798626332, 1.5373966800298149] [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: [0.7293476720176386, 0.7287778381232783] Fitting Results: (array([0.72817998, 0.07473231]), 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: [0.7287778381232783, 0.7284154798626332] Fitting Results: (array([0.72791773, 0.10751289]), 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: [0.7293476720176386, 0.7287778381232783, 0.7284154798626332] Fitting Results: (array([0.72806464, 0.08306835]), array([3.72739406e-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: [1.5426828163165283, 1.5389812056591836] Fitting Results: (array([1.53509755, 0.48545714]), 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: [1.5389812056591836, 1.5373966800298149] Fitting Results: (array([1.53522013, 0.47013398]), 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: [1.5426828163165283, 1.5389812056591836, 1.5373966800298149] Fitting Results: (array([1.53515146, 0.48156049]), array([8.14457942e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7279177349991097, 0.00014693565113660395] Vacancy Formation Energy: [1.535220133835627, 6.870205278371462e-05] FIRE Uncertainty: 2.0683046386693604e-06 [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" 0.7279177349991097 "source-unit" "eV" "source-std-uncert-value" 0.00014693565113660395 } "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" 3.9200812876224522 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200812876224522 "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" [ "Pt" ] } } { "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" 1.535220133835627 "source-unit" "eV" "source-std-uncert-value" 6.870205278371462e-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" 3.9200812876224522 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200812876224522 "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" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.07998949024642 "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" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200812876224522 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200812876224522 "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" [ "Pt" ] } } ]