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_Zhou_Johnson_Pt__MO_102190350384_004 fcc [3.92008088678] 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 14:45:33 -1468.316641 2.0094 MDMin: 1 14:45:34 -1468.606204 1.4107 MDMin: 2 14:45:34 -1468.945285 0.2740 MDMin: 3 14:45:34 -1469.033569 0.1450 MDMin: 4 14:45:34 -1469.050908 0.0669 MDMin: 5 14:45:34 -1469.059771 0.0700 MDMin: 6 14:45:34 -1469.065348 0.0603 MDMin: 7 14:45:34 -1469.068118 0.0665 MDMin: 8 14:45:35 -1469.071378 0.0246 MDMin: 9 14:45:35 -1469.073071 0.0214 MDMin: 10 14:45:35 -1469.074814 0.0216 MDMin: 11 14:45:35 -1469.076229 0.0485 MDMin: 12 14:45:35 -1469.076617 0.0389 MDMin: 13 14:45:35 -1469.076735 0.0224 MDMin: 14 14:45:36 -1469.077022 0.0161 MDMin: 15 14:45:36 -1469.077335 0.0165 MDMin: 16 14:45:36 -1469.077595 0.0209 MDMin: 17 14:45:36 -1469.077778 0.0164 MDMin: 18 14:45:36 -1469.077909 0.0095 MDMin: 19 14:45:36 -1469.078028 0.0088 MDMin: 20 14:45:36 -1469.078132 0.0110 MDMin: 21 14:45:36 -1469.078257 0.0106 MDMin: 22 14:45:37 -1469.078309 0.0064 MDMin: 23 14:45:37 -1469.078384 0.0066 MDMin: 24 14:45:37 -1469.078456 0.0058 MDMin: 25 14:45:37 -1469.078527 0.0079 MDMin: 26 14:45:37 -1469.078547 0.0052 MDMin: 27 14:45:38 -1469.078570 0.0044 MDMin: 28 14:45:38 -1469.078624 0.0038 MDMin: 29 14:45:38 -1469.078671 0.0047 MDMin: 30 14:45:38 -1469.078694 0.0038 MDMin: 31 14:45:38 -1469.078710 0.0033 MDMin: 32 14:45:38 -1469.078742 0.0028 MDMin: 33 14:45:38 -1469.078779 0.0023 MDMin: 34 14:45:38 -1469.078795 0.0030 MDMin: 35 14:45:38 -1469.078848 0.0039 MDMin: 36 14:45:39 -1469.078850 0.0021 MDMin: 37 14:45:39 -1469.078856 0.0022 MDMin: 38 14:45:39 -1469.078861 0.0019 MDMin: 39 14:45:39 -1469.078867 0.0022 MDMin: 40 14:45:39 -1469.078875 0.0031 MDMin: 41 14:45:40 -1469.078886 0.0045 MDMin: 42 14:45:40 -1469.078882 0.0040 MDMin: 43 14:45:40 -1469.078887 0.0014 MDMin: 44 14:45:40 -1469.078885 0.0022 MDMin: 45 14:45:40 -1469.078891 0.0027 MDMin: 46 14:45:40 -1469.078896 0.0022 MDMin: 47 14:45:40 -1469.078899 0.0018 MDMin: 48 14:45:40 -1469.078902 0.0011 MDMin: 49 14:45:41 -1469.078906 0.0021 MDMin: 50 14:45:41 -1469.078910 0.0020 MDMin: 51 14:45:41 -1469.078912 0.0015 MDMin: 52 14:45:41 -1469.078914 0.0017 MDMin: 53 14:45:41 -1469.078917 0.0017 MDMin: 54 14:45:41 -1469.078918 0.0016 MDMin: 55 14:45:41 -1469.078921 0.0009 Optimization terminated successfully. Current function value: 1469.072898 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5474187566 Migration Energy: 0.729013939128 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 14:45:45 -2876.192381 2.0126 MDMin: 1 14:45:46 -2876.482804 1.4117 MDMin: 2 14:45:46 -2876.821830 0.2724 MDMin: 3 14:45:46 -2876.909939 0.1483 MDMin: 4 14:45:47 -2876.927438 0.0676 MDMin: 5 14:45:47 -2876.936213 0.0710 MDMin: 6 14:45:47 -2876.941857 0.0619 MDMin: 7 14:45:48 -2876.944336 0.0717 MDMin: 8 14:45:48 -2876.947914 0.0244 MDMin: 9 14:45:49 -2876.949721 0.0215 MDMin: 10 14:45:49 -2876.951757 0.0219 MDMin: 11 14:45:49 -2876.953364 0.0422 MDMin: 12 14:45:50 -2876.953940 0.0413 MDMin: 13 14:45:50 -2876.954040 0.0234 MDMin: 14 14:45:50 -2876.954436 0.0156 MDMin: 15 14:45:51 -2876.954851 0.0160 MDMin: 16 14:45:51 -2876.955216 0.0205 MDMin: 17 14:45:51 -2876.955459 0.0179 MDMin: 18 14:45:52 -2876.955661 0.0112 MDMin: 19 14:45:52 -2876.955908 0.0105 MDMin: 20 14:45:52 -2876.956125 0.0123 MDMin: 21 14:45:52 -2876.956355 0.0141 MDMin: 22 14:45:52 -2876.956501 0.0089 MDMin: 23 14:45:52 -2876.956645 0.0074 MDMin: 24 14:45:53 -2876.956808 0.0074 MDMin: 25 14:45:53 -2876.956939 0.0103 MDMin: 26 14:45:53 -2876.957023 0.0086 MDMin: 27 14:45:54 -2876.957086 0.0052 MDMin: 28 14:45:54 -2876.957190 0.0051 MDMin: 29 14:45:54 -2876.957275 0.0055 MDMin: 30 14:45:55 -2876.957347 0.0085 MDMin: 31 14:45:55 -2876.957377 0.0043 MDMin: 32 14:45:55 -2876.957435 0.0037 MDMin: 33 14:45:55 -2876.957490 0.0038 MDMin: 34 14:45:56 -2876.957557 0.0052 MDMin: 35 14:45:56 -2876.957589 0.0045 MDMin: 36 14:45:56 -2876.957629 0.0027 MDMin: 37 14:45:56 -2876.957653 0.0031 MDMin: 38 14:45:57 -2876.957687 0.0034 MDMin: 39 14:45:57 -2876.957726 0.0036 MDMin: 40 14:45:57 -2876.957756 0.0048 MDMin: 41 14:45:57 -2876.957761 0.0024 MDMin: 42 14:45:58 -2876.957772 0.0021 MDMin: 43 14:45:58 -2876.957784 0.0017 MDMin: 44 14:45:58 -2876.957783 0.0017 MDMin: 45 14:45:59 -2876.957770 0.0017 MDMin: 46 14:45:59 -2876.957773 0.0023 MDMin: 47 14:45:59 -2876.957782 0.0018 MDMin: 48 14:46:00 -2876.957802 0.0020 MDMin: 49 14:46:00 -2876.957810 0.0025 MDMin: 50 14:46:01 -2876.957817 0.0025 MDMin: 51 14:46:01 -2876.957835 0.0013 MDMin: 52 14:46:01 -2876.957840 0.0020 MDMin: 53 14:46:01 -2876.957833 0.0022 MDMin: 54 14:46:02 -2876.957839 0.0023 MDMin: 55 14:46:02 -2876.957855 0.0021 MDMin: 56 14:46:03 -2876.957848 0.0011 MDMin: 57 14:46:03 -2876.957852 0.0020 MDMin: 58 14:46:03 -2876.957856 0.0021 MDMin: 59 14:46:04 -2876.957860 0.0010 MDMin: 60 14:46:04 -2876.957863 0.0020 MDMin: 61 14:46:04 -2876.957867 0.0021 MDMin: 62 14:46:05 -2876.957871 0.0009 Optimization terminated successfully. Current function value: 2876.951843 Iterations: 15 Function evaluations: 30 Formation Energy: 1.54848240183 Migration Energy: 0.728364391079 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:46:11 -4976.464607 2.0142 MDMin: 1 14:46:12 -4976.755423 1.4122 MDMin: 2 14:46:13 -4977.094565 0.2717 MDMin: 3 14:46:13 -4977.182548 0.1498 MDMin: 4 14:46:14 -4977.200105 0.0676 MDMin: 5 14:46:14 -4977.209008 0.0724 MDMin: 6 14:46:15 -4977.214778 0.0634 MDMin: 7 14:46:15 -4977.217215 0.0706 MDMin: 8 14:46:16 -4977.220365 0.0242 MDMin: 9 14:46:17 -4977.221977 0.0219 MDMin: 10 14:46:17 -4977.223733 0.0219 MDMin: 11 14:46:18 -4977.225467 0.0455 MDMin: 12 14:46:19 -4977.226226 0.0411 MDMin: 13 14:46:19 -4977.226361 0.0210 MDMin: 14 14:46:19 -4977.226928 0.0154 MDMin: 15 14:46:20 -4977.227397 0.0174 MDMin: 16 14:46:20 -4977.228092 0.0236 MDMin: 17 14:46:21 -4977.228494 0.0162 MDMin: 18 14:46:21 -4977.228594 0.0101 MDMin: 19 14:46:22 -4977.228817 0.0109 MDMin: 20 14:46:22 -4977.229006 0.0133 MDMin: 21 14:46:23 -4977.229214 0.0156 MDMin: 22 14:46:23 -4977.229378 0.0076 MDMin: 23 14:46:23 -4977.229550 0.0071 MDMin: 24 14:46:24 -4977.229818 0.0078 MDMin: 25 14:46:25 -4977.230126 0.0114 MDMin: 26 14:46:25 -4977.230304 0.0075 MDMin: 27 14:46:26 -4977.230403 0.0057 MDMin: 28 14:46:27 -4977.230514 0.0052 MDMin: 29 14:46:27 -4977.230671 0.0062 MDMin: 30 14:46:27 -4977.230782 0.0082 MDMin: 31 14:46:28 -4977.230848 0.0046 MDMin: 32 14:46:29 -4977.230967 0.0041 MDMin: 33 14:46:29 -4977.231100 0.0044 MDMin: 34 14:46:30 -4977.231224 0.0051 MDMin: 35 14:46:30 -4977.231290 0.0050 MDMin: 36 14:46:31 -4977.231317 0.0032 MDMin: 37 14:46:31 -4977.231326 0.0030 MDMin: 38 14:46:31 -4977.231425 0.0031 MDMin: 39 14:46:32 -4977.231496 0.0042 MDMin: 40 14:46:33 -4977.231557 0.0049 MDMin: 41 14:46:33 -4977.231567 0.0035 MDMin: 42 14:46:34 -4977.231590 0.0028 MDMin: 43 14:46:34 -4977.231610 0.0023 MDMin: 44 14:46:35 -4977.231591 0.0024 MDMin: 45 14:46:35 -4977.231625 0.0027 MDMin: 46 14:46:36 -4977.231645 0.0029 MDMin: 47 14:46:36 -4977.231672 0.0023 MDMin: 48 14:46:37 -4977.231697 0.0022 MDMin: 49 14:46:37 -4977.231698 0.0024 MDMin: 50 14:46:38 -4977.231714 0.0028 MDMin: 51 14:46:38 -4977.231730 0.0016 MDMin: 52 14:46:39 -4977.231746 0.0021 MDMin: 53 14:46:40 -4977.231788 0.0015 MDMin: 54 14:46:40 -4977.231799 0.0013 MDMin: 55 14:46:41 -4977.231815 0.0022 MDMin: 56 14:46:42 -4977.231824 0.0021 MDMin: 57 14:46:42 -4977.231831 0.0012 MDMin: 58 14:46:43 -4977.231831 0.0021 MDMin: 59 14:46:43 -4977.231858 0.0025 MDMin: 60 14:46:44 -4977.231879 0.0011 MDMin: 61 14:46:44 -4977.231908 0.0020 MDMin: 62 14:46:45 -4977.231900 0.0017 MDMin: 63 14:46:45 -4977.231894 0.0010 Optimization terminated successfully. Current function value: 4977.225890 Iterations: 15 Function evaluations: 30 Formation Energy: 1.55444207075 Migration Energy: 0.72740228456 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7290139391279808, 1.547418756597608] [5, 0.7283643910791398, 1.5484824018276413] [6, 0.7274022845595027, 1.5544420707456084] [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: [0.7290139391279808, 0.7283643910791398] Fitting Results: (array([0.7276829 , 0.08518663]), 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: [0.7283643910791398, 0.7274022845595027] Fitting Results: (array([0.72608071, 0.28546018]), 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: [0.7290139391279808, 0.7283643910791398, 0.7274022845595027] Fitting Results: (array([0.72697824, 0.13611578]), array([1.39129528e-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: [1.547418756597608, 1.5484824018276413] Fitting Results: (array([ 1.54959836, -0.13949446]), 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: [1.5484824018276413, 1.5544420707456084] Fitting Results: (array([ 1.56262843, -1.76825342]), 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: [1.547418756597608, 1.5484824018276413, 1.5544420707456084] Fitting Results: (array([ 1.55532913, -0.5536845 ]), array([9.20207502e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7260807096698914, 0.0008975328236150842] Vacancy Formation Energy: [1.5626284291494095, 0.007299302903166008] FIRE Uncertainty: 2.01988768822e-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" 0.7260807096698914 "source-unit" "eV" "source-std-uncert-value" 0.0008975328236150842 } "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" 3.92008088678 "source-unit" "angstrom" } "host-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "host-c" { "source-value" 3.92008088678 "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" 1.5626284291494095 "source-unit" "eV" "source-std-uncert-value" 0.007299302903166008 } "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" 3.92008088678 "source-unit" "angstrom" } "host-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "host-c" { "source-value" 3.92008088678 "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" -23.079989496849823 "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" 3.92008088678 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.92008088678 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.92008088678 "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" ] } } ]