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_2004NISTretabulation_Pt__MO_601539325066_000 fcc [3.9200811892747867] 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 12:11:32 -1468.316693 2.0090 MDMin: 1 12:11:32 -1468.606160 1.4106 MDMin: 2 12:11:32 -1468.945191 0.2739 MDMin: 3 12:11:33 -1469.033478 0.1455 MDMin: 4 12:11:33 -1469.050845 0.0672 MDMin: 5 12:11:33 -1469.059730 0.0703 MDMin: 6 12:11:33 -1469.065304 0.0604 MDMin: 7 12:11:33 -1469.068073 0.0671 MDMin: 8 12:11:33 -1469.071362 0.0240 MDMin: 9 12:11:33 -1469.073056 0.0214 MDMin: 10 12:11:33 -1469.074803 0.0214 MDMin: 11 12:11:33 -1469.076246 0.0458 MDMin: 12 12:11:34 -1469.076677 0.0479 MDMin: 13 12:11:35 -1469.076782 0.0269 MDMin: 14 12:11:36 -1469.077065 0.0195 MDMin: 15 12:11:36 -1469.077331 0.0161 MDMin: 16 12:11:36 -1469.077577 0.0177 MDMin: 17 12:11:37 -1469.077784 0.0179 MDMin: 18 12:11:38 -1469.077912 0.0108 MDMin: 19 12:11:40 -1469.078011 0.0090 MDMin: 20 12:11:41 -1469.078082 0.0094 MDMin: 21 12:11:41 -1469.078212 0.0095 MDMin: 22 12:11:42 -1469.078289 0.0073 MDMin: 23 12:11:43 -1469.078351 0.0061 MDMin: 24 12:11:43 -1469.078416 0.0055 MDMin: 25 12:11:44 -1469.078482 0.0058 MDMin: 26 12:11:45 -1469.078504 0.0053 MDMin: 27 12:11:46 -1469.078532 0.0044 MDMin: 28 12:11:47 -1469.078560 0.0047 MDMin: 29 12:11:47 -1469.078606 0.0041 MDMin: 30 12:11:48 -1469.078649 0.0043 MDMin: 31 12:11:49 -1469.078676 0.0031 MDMin: 32 12:11:50 -1469.078693 0.0028 MDMin: 33 12:11:51 -1469.078717 0.0034 MDMin: 34 12:11:52 -1469.078753 0.0032 MDMin: 35 12:11:54 -1469.078761 0.0027 MDMin: 36 12:11:54 -1469.078769 0.0025 MDMin: 37 12:11:55 -1469.078778 0.0026 MDMin: 38 12:11:56 -1469.078802 0.0033 MDMin: 39 12:11:58 -1469.078827 0.0037 MDMin: 40 12:11:58 -1469.078833 0.0020 MDMin: 41 12:12:00 -1469.078848 0.0022 MDMin: 42 12:12:01 -1469.078858 0.0014 MDMin: 43 12:12:02 -1469.078864 0.0019 MDMin: 44 12:12:03 -1469.078871 0.0015 MDMin: 45 12:12:04 -1469.078867 0.0019 MDMin: 46 12:12:05 -1469.078865 0.0020 MDMin: 47 12:12:05 -1469.078869 0.0024 MDMin: 48 12:12:06 -1469.078869 0.0011 MDMin: 49 12:12:07 -1469.078873 0.0017 MDMin: 50 12:12:08 -1469.078878 0.0011 MDMin: 51 12:12:09 -1469.078881 0.0020 MDMin: 52 12:12:10 -1469.078883 0.0012 MDMin: 53 12:12:11 -1469.078887 0.0020 MDMin: 54 12:12:12 -1469.078889 0.0016 MDMin: 55 12:12:14 -1469.078892 0.0010 Optimization terminated successfully. Current function value: 1469.072864 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5473470134511444 Migration Energy: 0.72899785967752 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:12:16 -2876.192580 2.0118 MDMin: 1 12:12:17 -2876.482809 1.4112 MDMin: 2 12:12:19 -2876.821659 0.2721 MDMin: 3 12:12:21 -2876.909755 0.1484 MDMin: 4 12:12:21 -2876.927281 0.0680 MDMin: 5 12:12:22 -2876.936065 0.0726 MDMin: 6 12:12:23 -2876.941805 0.0631 MDMin: 7 12:12:25 -2876.944289 0.0701 MDMin: 8 12:12:26 -2876.947759 0.0239 MDMin: 9 12:12:27 -2876.949587 0.0218 MDMin: 10 12:12:28 -2876.951651 0.0241 MDMin: 11 12:12:29 -2876.953260 0.0556 MDMin: 12 12:12:31 -2876.953822 0.0509 MDMin: 13 12:12:32 -2876.953926 0.0275 MDMin: 14 12:12:34 -2876.954318 0.0197 MDMin: 15 12:12:34 -2876.954771 0.0208 MDMin: 16 12:12:36 -2876.955121 0.0263 MDMin: 17 12:12:37 -2876.955337 0.0210 MDMin: 18 12:12:38 -2876.955522 0.0113 MDMin: 19 12:12:39 -2876.955793 0.0120 MDMin: 20 12:12:41 -2876.956045 0.0148 MDMin: 21 12:12:41 -2876.956222 0.0150 MDMin: 22 12:12:43 -2876.956369 0.0084 MDMin: 23 12:12:44 -2876.956547 0.0074 MDMin: 24 12:12:45 -2876.956708 0.0083 MDMin: 25 12:12:47 -2876.956850 0.0110 MDMin: 26 12:12:48 -2876.956912 0.0077 MDMin: 27 12:12:49 -2876.956991 0.0054 MDMin: 28 12:12:49 -2876.957117 0.0052 MDMin: 29 12:12:50 -2876.957175 0.0063 MDMin: 30 12:12:52 -2876.957245 0.0086 MDMin: 31 12:12:53 -2876.957302 0.0040 MDMin: 32 12:12:54 -2876.957350 0.0040 MDMin: 33 12:12:55 -2876.957387 0.0038 MDMin: 34 12:12:56 -2876.957482 0.0062 MDMin: 35 12:12:57 -2876.957534 0.0043 MDMin: 36 12:12:58 -2876.957549 0.0031 MDMin: 37 12:12:58 -2876.957572 0.0030 MDMin: 38 12:12:59 -2876.957605 0.0035 MDMin: 39 12:13:01 -2876.957652 0.0060 MDMin: 40 12:13:02 -2876.957675 0.0122 MDMin: 41 12:13:04 -2876.957700 0.0059 MDMin: 42 12:13:05 -2876.957708 0.0019 MDMin: 43 12:13:07 -2876.957684 0.0022 MDMin: 44 12:13:08 -2876.957705 0.0027 MDMin: 45 12:13:09 -2876.957721 0.0022 MDMin: 46 12:13:11 -2876.957733 0.0026 MDMin: 47 12:13:12 -2876.957737 0.0017 MDMin: 48 12:13:13 -2876.957752 0.0019 MDMin: 49 12:13:14 -2876.957760 0.0011 MDMin: 50 12:13:15 -2876.957770 0.0017 MDMin: 51 12:13:16 -2876.957776 0.0014 MDMin: 52 12:13:18 -2876.957786 0.0019 MDMin: 53 12:13:18 -2876.957779 0.0010 MDMin: 54 12:13:20 -2876.957784 0.0008 Optimization terminated successfully. Current function value: 2876.951761 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5483874064593692 Migration Energy: 0.7283040475308553 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:26 -4976.464547 2.0135 MDMin: 1 12:13:28 -4976.755186 1.4117 MDMin: 2 12:13:29 -4977.094211 0.2714 MDMin: 3 12:13:29 -4977.182194 0.1497 MDMin: 4 12:13:30 -4977.199727 0.0679 MDMin: 5 12:13:31 -4977.208716 0.0725 MDMin: 6 12:13:33 -4977.214506 0.0633 MDMin: 7 12:13:34 -4977.216917 0.0710 MDMin: 8 12:13:35 -4977.220015 0.0239 MDMin: 9 12:13:36 -4977.221787 0.0220 MDMin: 10 12:13:38 -4977.223476 0.0227 MDMin: 11 12:13:40 -4977.225209 0.0530 MDMin: 12 12:13:41 -4977.225990 0.0557 MDMin: 13 12:13:43 -4977.226144 0.0305 MDMin: 14 12:13:44 -4977.226705 0.0214 MDMin: 15 12:13:45 -4977.227130 0.0207 MDMin: 16 12:13:46 -4977.227775 0.0252 MDMin: 17 12:13:48 -4977.228214 0.0229 MDMin: 18 12:13:49 -4977.228341 0.0133 MDMin: 19 12:13:50 -4977.228579 0.0132 MDMin: 20 12:13:51 -4977.228720 0.0145 MDMin: 21 12:13:52 -4977.228912 0.0151 MDMin: 22 12:13:54 -4977.229137 0.0112 MDMin: 23 12:13:55 -4977.229278 0.0084 MDMin: 24 12:13:57 -4977.229527 0.0085 MDMin: 25 12:13:58 -4977.229752 0.0103 MDMin: 26 12:14:00 -4977.229972 0.0092 MDMin: 27 12:14:02 -4977.230132 0.0062 MDMin: 28 12:14:03 -4977.230216 0.0056 MDMin: 29 12:14:03 -4977.230399 0.0064 MDMin: 30 12:14:05 -4977.230493 0.0080 MDMin: 31 12:14:06 -4977.230554 0.0054 MDMin: 32 12:14:08 -4977.230677 0.0042 MDMin: 33 12:14:10 -4977.230805 0.0048 MDMin: 34 12:14:11 -4977.230897 0.0052 MDMin: 35 12:14:12 -4977.230994 0.0053 MDMin: 36 12:14:13 -4977.231030 0.0034 MDMin: 37 12:14:14 -4977.231085 0.0035 MDMin: 38 12:14:15 -4977.231125 0.0031 MDMin: 39 12:14:17 -4977.231202 0.0047 MDMin: 40 12:14:18 -4977.231212 0.0028 MDMin: 41 12:14:19 -4977.231224 0.0027 MDMin: 42 12:14:20 -4977.231279 0.0028 MDMin: 43 12:14:22 -4977.231327 0.0031 MDMin: 44 12:14:23 -4977.231385 0.0034 MDMin: 45 12:14:24 -4977.231400 0.0022 MDMin: 46 12:14:25 -4977.231391 0.0023 MDMin: 47 12:14:26 -4977.231427 0.0028 MDMin: 48 12:14:27 -4977.231475 0.0036 MDMin: 49 12:14:29 -4977.231482 0.0023 MDMin: 50 12:14:29 -4977.231478 0.0023 MDMin: 51 12:14:30 -4977.231490 0.0023 MDMin: 52 12:14:31 -4977.231509 0.0032 MDMin: 53 12:14:33 -4977.231556 0.0047 MDMin: 54 12:14:34 -4977.231572 0.0027 MDMin: 55 12:14:35 -4977.231564 0.0013 MDMin: 56 12:14:36 -4977.231568 0.0012 MDMin: 57 12:14:37 -4977.231579 0.0025 MDMin: 58 12:14:38 -4977.231611 0.0042 MDMin: 59 12:14:39 -4977.231610 0.0038 MDMin: 60 12:14:40 -4977.231627 0.0012 MDMin: 61 12:14:41 -4977.231645 0.0009 Optimization terminated successfully. Current function value: 4977.225640 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5543627995630231 Migration Energy: 0.7273206115069115 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.72899785967752, 1.5473470134511444] [5, 0.7283040475308553, 1.5483874064593692] [6, 0.7273206115069115, 1.5543627995630231] [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: [0.72899785967752, 0.7283040475308553] Fitting Results: (array([0.72757611, 0.09099176]), 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: [0.7283040475308553, 0.7273206115069115] Fitting Results: (array([0.72596974, 0.29178871]), 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: [0.72899785967752, 0.7283040475308553, 0.7273206115069115] Fitting Results: (array([0.72686961, 0.14205401]), array([1.39857697e-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: [1.5473470134511444, 1.5483874064593692] Fitting Results: (array([ 1.54947897, -0.13644498]), 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: [1.5483874064593692, 1.5543627995630231] Fitting Results: (array([ 1.56257076, -1.77291883]), 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: [1.5473470134511444, 1.5483874064593692, 1.5543627995630231] Fitting Results: (array([ 1.55523688, -0.55259691]), array([9.28945582e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7259697378476484, 0.0008998739324124205] Vacancy Formation Energy: [1.562570757122987, 0.007333876992386301] 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" 0.7259697378476484 "source-unit" "eV" "source-std-uncert-value" 0.0008998739324124205 } "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" 3.9200811892747867 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200811892747867 "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" 1.562570757122987 "source-unit" "eV" "source-std-uncert-value" 0.007333876992386301 } "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" 3.9200811892747867 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200811892747867 "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" -23.079987592683455 "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" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200811892747867 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200811892747867 "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" ] } } ]