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: Pb EAM_Dynamo_WangZhuXiang_2018pot2_Pb__MO_961101070310_000 fcc [4.989170035719873] 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 11:36:53 -519.278880 0.7460 MDMin: 1 11:36:54 -519.321951 0.6791 MDMin: 2 11:36:55 -519.420262 0.4766 MDMin: 3 11:36:55 -519.505592 0.2365 MDMin: 4 11:36:56 -519.547716 0.0500 MDMin: 5 11:36:57 -519.557331 0.0278 MDMin: 6 11:36:58 -519.558604 0.0127 MDMin: 7 11:36:58 -519.559262 0.0110 MDMin: 8 11:36:59 -519.559762 0.0088 MDMin: 9 11:37:00 -519.560125 0.0065 MDMin: 10 11:37:01 -519.560327 0.0064 MDMin: 11 11:37:01 -519.560378 0.0050 MDMin: 12 11:37:02 -519.560390 0.0045 MDMin: 13 11:37:02 -519.560417 0.0033 MDMin: 14 11:37:03 -519.560432 0.0028 MDMin: 15 11:37:04 -519.560447 0.0025 MDMin: 16 11:37:05 -519.560461 0.0021 MDMin: 17 11:37:06 -519.560474 0.0017 MDMin: 18 11:37:06 -519.560485 0.0013 MDMin: 19 11:37:07 -519.560494 0.0016 MDMin: 20 11:37:07 -519.560497 0.0016 MDMin: 21 11:37:08 -519.560497 0.0013 MDMin: 22 11:37:09 -519.560498 0.0008 Optimization terminated successfully. Current function value: 519.558658 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6861485465695978 Migration Energy: 0.32854662721297245 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:37:11 -1017.391671 0.7505 MDMin: 1 11:37:12 -1017.435271 0.6841 MDMin: 2 11:37:12 -1017.535220 0.4829 MDMin: 3 11:37:13 -1017.622556 0.2400 MDMin: 4 11:37:14 -1017.665469 0.0512 MDMin: 5 11:37:15 -1017.675395 0.0288 MDMin: 6 11:37:15 -1017.676732 0.0131 MDMin: 7 11:37:16 -1017.677425 0.0114 MDMin: 8 11:37:17 -1017.677988 0.0090 MDMin: 9 11:37:19 -1017.678425 0.0067 MDMin: 10 11:37:20 -1017.678706 0.0060 MDMin: 11 11:37:20 -1017.678800 0.0043 MDMin: 12 11:37:21 -1017.678806 0.0037 MDMin: 13 11:37:22 -1017.678819 0.0035 MDMin: 14 11:37:22 -1017.678840 0.0031 MDMin: 15 11:37:23 -1017.678864 0.0028 MDMin: 16 11:37:24 -1017.678889 0.0024 MDMin: 17 11:37:24 -1017.678913 0.0020 MDMin: 18 11:37:25 -1017.678935 0.0015 MDMin: 19 11:37:26 -1017.678950 0.0013 MDMin: 20 11:37:27 -1017.678954 0.0013 MDMin: 21 11:37:28 -1017.678955 0.0010 MDMin: 22 11:37:29 -1017.678956 0.0009 Optimization terminated successfully. Current function value: 1017.677121 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6853182162259372 Migration Energy: 0.32816087881610656 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:37:34 -1760.484358 0.7505 MDMin: 1 11:37:35 -1760.527963 0.6843 MDMin: 2 11:37:36 -1760.628007 0.4837 MDMin: 3 11:37:37 -1760.715636 0.2407 MDMin: 4 11:37:38 -1760.758688 0.0515 MDMin: 5 11:37:39 -1760.768777 0.0292 MDMin: 6 11:37:40 -1760.770202 0.0134 MDMin: 7 11:37:41 -1760.770908 0.0115 MDMin: 8 11:37:42 -1760.771501 0.0090 MDMin: 9 11:37:43 -1760.771966 0.0066 MDMin: 10 11:37:44 -1760.772261 0.0051 MDMin: 11 11:37:45 -1760.772340 0.0040 MDMin: 12 11:37:46 -1760.772355 0.0038 MDMin: 13 11:37:48 -1760.772379 0.0035 MDMin: 14 11:37:49 -1760.772409 0.0031 MDMin: 15 11:37:50 -1760.772445 0.0028 MDMin: 16 11:37:51 -1760.772480 0.0023 MDMin: 17 11:37:52 -1760.772516 0.0019 MDMin: 18 11:37:53 -1760.772545 0.0016 MDMin: 19 11:37:54 -1760.772569 0.0021 MDMin: 20 11:37:55 -1760.772580 0.0025 MDMin: 21 11:37:56 -1760.772581 0.0023 MDMin: 22 11:37:57 -1760.772584 0.0017 MDMin: 23 11:37:58 -1760.772587 0.0009 Optimization terminated successfully. Current function value: 1760.770753 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6849539759464278 Migration Energy: 0.3278358267546082 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.32854662721297245, 0.6861485465695978] [5, 0.32816087881610656, 0.6853182162259372] [6, 0.3278358267546082, 0.6849539759464278] [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: [0.32854662721297245, 0.32816087881610656] Fitting Results: (array([0.32775616, 0.05058995]), 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: [0.32816087881610656, 0.3278358267546082] Fitting Results: (array([0.32738933, 0.09644402]), 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: [0.32854662721297245, 0.32816087881610656, 0.3278358267546082] Fitting Results: (array([0.32759482, 0.06225055]), array([7.29336269e-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: [0.6861485465695978, 0.6853182162259372] Fitting Results: (array([0.68444705, 0.10889578]), 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: [0.6853182162259372, 0.6849539759464278] Fitting Results: (array([0.68445365, 0.10807129]), 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: [0.6861485465695978, 0.6853182162259372, 0.6849539759464278] Fitting Results: (array([0.68444995, 0.10868612]), array([2.35800124e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3273893266701325, 0.00020549553507126506] Vacancy Formation Energy: [0.6844536458921568, 3.694966447365111e-06] 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" 0.3273893266701325 "source-unit" "eV" "source-std-uncert-value" 0.00020549553507126506 } "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" 4.989170035719873 "source-unit" "angstrom" } "host-b" { "source-value" 4.989170035719873 "source-unit" "angstrom" } "host-c" { "source-value" 4.989170035719873 "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" [ "Pb" ] } } { "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" 0.6844536458921568 "source-unit" "eV" "source-std-uncert-value" 3.694966447365111e-06 } "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" 4.989170035719873 "source-unit" "angstrom" } "host-b" { "source-value" 4.989170035719873 "source-unit" "angstrom" } "host-c" { "source-value" 4.989170035719873 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.165856514413507 "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" 4.989170035719873 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.989170035719873 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.989170035719873 "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" [ "Pb" ] } } ]