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_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005 fcc [3.9200808867812147] 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 12:11:36 -1468.316632 2.0093 MDMin: 1 12:11:36 -1468.606174 1.4107 MDMin: 2 12:11:37 -1468.945261 0.2740 MDMin: 3 12:11:37 -1469.033567 0.1451 MDMin: 4 12:11:39 -1469.050909 0.0668 MDMin: 5 12:11:39 -1469.059771 0.0700 MDMin: 6 12:11:41 -1469.065348 0.0603 MDMin: 7 12:11:42 -1469.068118 0.0665 MDMin: 8 12:11:42 -1469.071378 0.0246 MDMin: 9 12:11:43 -1469.073071 0.0214 MDMin: 10 12:11:44 -1469.074814 0.0216 MDMin: 11 12:11:44 -1469.076229 0.0484 MDMin: 12 12:11:45 -1469.076619 0.0391 MDMin: 13 12:11:46 -1469.076736 0.0224 MDMin: 14 12:11:47 -1469.077023 0.0162 MDMin: 15 12:11:48 -1469.077335 0.0166 MDMin: 16 12:11:49 -1469.077595 0.0209 MDMin: 17 12:11:50 -1469.077779 0.0164 MDMin: 18 12:11:51 -1469.077910 0.0095 MDMin: 19 12:11:51 -1469.078029 0.0088 MDMin: 20 12:11:52 -1469.078133 0.0110 MDMin: 21 12:11:53 -1469.078258 0.0106 MDMin: 22 12:11:54 -1469.078309 0.0064 MDMin: 23 12:11:54 -1469.078384 0.0066 MDMin: 24 12:11:55 -1469.078456 0.0058 MDMin: 25 12:11:56 -1469.078527 0.0079 MDMin: 26 12:11:57 -1469.078546 0.0052 MDMin: 27 12:11:58 -1469.078570 0.0045 MDMin: 28 12:11:59 -1469.078613 0.0045 MDMin: 29 12:12:00 -1469.078666 0.0046 MDMin: 30 12:12:01 -1469.078688 0.0036 MDMin: 31 12:12:02 -1469.078711 0.0031 MDMin: 32 12:12:03 -1469.078742 0.0027 MDMin: 33 12:12:04 -1469.078779 0.0023 MDMin: 34 12:12:05 -1469.078811 0.0028 MDMin: 35 12:12:06 -1469.078858 0.0051 MDMin: 36 12:12:07 -1469.078864 0.0036 MDMin: 37 12:12:08 -1469.078875 0.0019 MDMin: 38 12:12:09 -1469.078878 0.0016 MDMin: 39 12:12:09 -1469.078883 0.0021 MDMin: 40 12:12:10 -1469.078883 0.0028 MDMin: 41 12:12:11 -1469.078886 0.0016 MDMin: 42 12:12:11 -1469.078884 0.0018 MDMin: 43 12:12:12 -1469.078887 0.0015 MDMin: 44 12:12:14 -1469.078890 0.0019 MDMin: 45 12:12:15 -1469.078896 0.0010 MDMin: 46 12:12:16 -1469.078900 0.0019 MDMin: 47 12:12:16 -1469.078904 0.0018 MDMin: 48 12:12:18 -1469.078906 0.0014 MDMin: 49 12:12:19 -1469.078908 0.0018 MDMin: 50 12:12:19 -1469.078911 0.0009 Optimization terminated successfully. Current function value: 1469.072893 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5474206052585942 Migration Energy: 0.7290164965870645 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:12:21 -2876.192698 2.0119 MDMin: 1 12:12:21 -2876.482942 1.4112 MDMin: 2 12:12:23 -2876.821834 0.2723 MDMin: 3 12:12:24 -2876.909954 0.1482 MDMin: 4 12:12:25 -2876.927443 0.0676 MDMin: 5 12:12:25 -2876.936214 0.0725 MDMin: 6 12:12:26 -2876.941894 0.0631 MDMin: 7 12:12:28 -2876.944362 0.0685 MDMin: 8 12:12:29 -2876.947879 0.0243 MDMin: 9 12:12:30 -2876.949690 0.0217 MDMin: 10 12:12:31 -2876.951766 0.0230 MDMin: 11 12:12:32 -2876.953325 0.0499 MDMin: 12 12:12:33 -2876.953861 0.0410 MDMin: 13 12:12:34 -2876.953978 0.0205 MDMin: 14 12:12:35 -2876.954372 0.0152 MDMin: 15 12:12:36 -2876.954872 0.0182 MDMin: 16 12:12:38 -2876.955289 0.0258 MDMin: 17 12:12:39 -2876.955441 0.0159 MDMin: 18 12:12:40 -2876.955648 0.0099 MDMin: 19 12:12:42 -2876.955927 0.0105 MDMin: 20 12:12:43 -2876.956175 0.0134 MDMin: 21 12:12:44 -2876.956387 0.0157 MDMin: 22 12:12:46 -2876.956501 0.0069 MDMin: 23 12:12:47 -2876.956668 0.0063 MDMin: 24 12:12:48 -2876.956855 0.0072 MDMin: 25 12:12:50 -2876.956993 0.0123 MDMin: 26 12:12:50 -2876.957070 0.0069 MDMin: 27 12:12:52 -2876.957162 0.0049 MDMin: 28 12:12:53 -2876.957226 0.0043 MDMin: 29 12:12:54 -2876.957324 0.0050 MDMin: 30 12:12:55 -2876.957398 0.0094 MDMin: 31 12:12:57 -2876.957438 0.0039 MDMin: 32 12:12:59 -2876.957478 0.0035 MDMin: 33 12:13:00 -2876.957538 0.0037 MDMin: 34 12:13:01 -2876.957618 0.0047 MDMin: 35 12:13:01 -2876.957650 0.0051 MDMin: 36 12:13:02 -2876.957666 0.0026 MDMin: 37 12:13:03 -2876.957689 0.0023 MDMin: 38 12:13:04 -2876.957711 0.0028 MDMin: 39 12:13:05 -2876.957734 0.0037 MDMin: 40 12:13:06 -2876.957757 0.0021 MDMin: 41 12:13:06 -2876.957768 0.0024 MDMin: 42 12:13:08 -2876.957780 0.0027 MDMin: 43 12:13:09 -2876.957786 0.0020 MDMin: 44 12:13:11 -2876.957770 0.0022 MDMin: 45 12:13:12 -2876.957776 0.0019 MDMin: 46 12:13:13 -2876.957786 0.0016 MDMin: 47 12:13:14 -2876.957804 0.0022 MDMin: 48 12:13:15 -2876.957819 0.0018 MDMin: 49 12:13:16 -2876.957838 0.0020 MDMin: 50 12:13:17 -2876.957841 0.0016 MDMin: 51 12:13:17 -2876.957834 0.0019 MDMin: 52 12:13:18 -2876.957840 0.0025 MDMin: 53 12:13:19 -2876.957858 0.0025 MDMin: 54 12:13:21 -2876.957851 0.0011 MDMin: 55 12:13:21 -2876.957853 0.0020 MDMin: 56 12:13:22 -2876.957859 0.0011 MDMin: 57 12:13:22 -2876.957863 0.0019 MDMin: 58 12:13:23 -2876.957867 0.0018 MDMin: 59 12:13:24 -2876.957870 0.0018 MDMin: 60 12:13:25 -2876.957873 0.0020 MDMin: 61 12:13:26 -2876.957877 0.0009 Optimization terminated successfully. Current function value: 2876.951845 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5484839271634883 Migration Energy: 0.728360880881155 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:29 -4976.464860 2.0135 MDMin: 1 12:13:30 -4976.755527 1.4118 MDMin: 2 12:13:32 -4977.094556 0.2716 MDMin: 3 12:13:32 -4977.182572 0.1497 MDMin: 4 12:13:33 -4977.200081 0.0676 MDMin: 5 12:13:33 -4977.208997 0.0724 MDMin: 6 12:13:33 -4977.214745 0.0634 MDMin: 7 12:13:34 -4977.217220 0.0696 MDMin: 8 12:13:36 -4977.220377 0.0242 MDMin: 9 12:13:37 -4977.221979 0.0219 MDMin: 10 12:13:38 -4977.223755 0.0220 MDMin: 11 12:13:39 -4977.225446 0.0447 MDMin: 12 12:13:41 -4977.226211 0.0406 MDMin: 13 12:13:43 -4977.226360 0.0207 MDMin: 14 12:13:44 -4977.226906 0.0152 MDMin: 15 12:13:44 -4977.227419 0.0171 MDMin: 16 12:13:45 -4977.228110 0.0234 MDMin: 17 12:13:47 -4977.228510 0.0159 MDMin: 18 12:13:47 -4977.228603 0.0101 MDMin: 19 12:13:49 -4977.228842 0.0108 MDMin: 20 12:13:50 -4977.229018 0.0132 MDMin: 21 12:13:50 -4977.229226 0.0155 MDMin: 22 12:13:51 -4977.229394 0.0074 MDMin: 23 12:13:53 -4977.229566 0.0071 MDMin: 24 12:13:54 -4977.229829 0.0076 MDMin: 25 12:13:55 -4977.230147 0.0113 MDMin: 26 12:13:56 -4977.230319 0.0073 MDMin: 27 12:13:56 -4977.230410 0.0056 MDMin: 28 12:13:57 -4977.230529 0.0050 MDMin: 29 12:13:57 -4977.230691 0.0060 MDMin: 30 12:13:57 -4977.230812 0.0080 MDMin: 31 12:13:57 -4977.230871 0.0045 MDMin: 32 12:13:58 -4977.230984 0.0042 MDMin: 33 12:13:58 -4977.231102 0.0043 MDMin: 34 12:13:58 -4977.231231 0.0048 MDMin: 35 12:13:58 -4977.231313 0.0049 MDMin: 36 12:13:59 -4977.231334 0.0031 MDMin: 37 12:13:59 -4977.231334 0.0033 MDMin: 38 12:14:00 -4977.231435 0.0036 MDMin: 39 12:14:01 -4977.231513 0.0047 MDMin: 40 12:14:02 -4977.231612 0.0093 MDMin: 41 12:14:03 -4977.231602 0.0023 MDMin: 42 12:14:04 -4977.231616 0.0022 MDMin: 43 12:14:04 -4977.231589 0.0027 MDMin: 44 12:14:06 -4977.231640 0.0036 MDMin: 45 12:14:08 -4977.231685 0.0056 MDMin: 46 12:14:08 -4977.231694 0.0030 MDMin: 47 12:14:09 -4977.231708 0.0028 MDMin: 48 12:14:10 -4977.231723 0.0016 MDMin: 49 12:14:11 -4977.231750 0.0020 MDMin: 50 12:14:13 -4977.231797 0.0027 MDMin: 51 12:14:14 -4977.231806 0.0015 MDMin: 52 12:14:15 -4977.231811 0.0020 MDMin: 53 12:14:16 -4977.231828 0.0014 MDMin: 54 12:14:17 -4977.231836 0.0019 MDMin: 55 12:14:18 -4977.231843 0.0027 MDMin: 56 12:14:20 -4977.231866 0.0016 MDMin: 57 12:14:20 -4977.231884 0.0012 MDMin: 58 12:14:21 -4977.231903 0.0010 MDMin: 59 12:14:22 -4977.231900 0.0012 MDMin: 60 12:14:23 -4977.231906 0.0022 MDMin: 61 12:14:24 -4977.231921 0.0011 MDMin: 62 12:14:24 -4977.231937 0.0022 MDMin: 63 12:14:26 -4977.231913 0.0026 MDMin: 64 12:14:26 -4977.231933 0.0017 MDMin: 65 12:14:27 -4977.231939 0.0018 MDMin: 66 12:14:28 -4977.231955 0.0006 Optimization terminated successfully. Current function value: 4977.225932 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5544440845242207 Migration Energy: 0.7273574243554322 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7290164965870645, 1.5474206052585942] [5, 0.728360880881155, 1.5484839271634883] [6, 0.7273574243554322, 1.5544440845242207] [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: [0.7290164965870645, 0.728360880881155] Fitting Results: (array([0.72767302, 0.08598239]), 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: [0.728360880881155, 0.7273574243554322] Fitting Results: (array([0.72597905, 0.29772886]), 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: [0.7290164965870645, 0.728360880881155, 0.7273574243554322] Fitting Results: (array([0.72692799, 0.13982908]), array([1.55526536e-07]), 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: [1.5474206052585942, 1.5484839271634883] Fitting Results: (array([ 1.54959954, -0.13945205]), 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: [1.5484839271634883, 1.5544440845242207] Fitting Results: (array([ 1.56263111, -1.76839834]), 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: [1.5474206052585942, 1.5484839271634883, 1.5544440845242207] Fitting Results: (array([ 1.55533097, -0.55368973]), array([9.20419183e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7259790500069119, 0.0009489443281224252] Vacancy Formation Energy: [1.562631113865886, 0.007300142126827502] 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" 0.7259790500069119 "source-unit" "eV" "source-std-uncert-value" 0.0009489443281224252 } "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" 3.9200808867812147 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200808867812147 "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" 1.562631113865886 "source-unit" "eV" "source-std-uncert-value" 0.007300142126827502 } "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" 3.9200808867812147 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200808867812147 "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" -23.07998949684959 "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" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200808867812147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200808867812147 "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" ] } } ]