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: Al EAM_Dynamo_Winey_Kubota_Al__MO_149316865608_004 fcc [4.02484538406] 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 12:26:26 -672.964616 1.5332 MDMin: 1 12:26:26 -673.140754 1.2453 MDMin: 2 12:26:26 -673.437419 0.5376 MDMin: 3 12:26:26 -673.562230 0.1559 MDMin: 4 12:26:26 -673.587713 0.1083 MDMin: 5 12:26:26 -673.601029 0.0576 MDMin: 6 12:26:26 -673.609709 0.0613 MDMin: 7 12:26:26 -673.614183 0.0460 MDMin: 8 12:26:26 -673.617140 0.0268 MDMin: 9 12:26:27 -673.618864 0.0237 MDMin: 10 12:26:27 -673.620674 0.0200 MDMin: 11 12:26:27 -673.622310 0.0166 MDMin: 12 12:26:27 -673.623415 0.0222 MDMin: 13 12:26:27 -673.624071 0.0174 MDMin: 14 12:26:27 -673.624316 0.0111 MDMin: 15 12:26:27 -673.624602 0.0103 MDMin: 16 12:26:27 -673.624950 0.0091 MDMin: 17 12:26:27 -673.625297 0.0078 MDMin: 18 12:26:27 -673.625624 0.0120 MDMin: 19 12:26:28 -673.625771 0.0152 MDMin: 20 12:26:28 -673.625796 0.0095 MDMin: 21 12:26:28 -673.625857 0.0053 MDMin: 22 12:26:28 -673.625925 0.0049 MDMin: 23 12:26:28 -673.626013 0.0043 MDMin: 24 12:26:28 -673.626091 0.0049 MDMin: 25 12:26:28 -673.626156 0.0064 MDMin: 26 12:26:28 -673.626175 0.0032 MDMin: 27 12:26:28 -673.626199 0.0031 MDMin: 28 12:26:29 -673.626230 0.0027 MDMin: 29 12:26:29 -673.626265 0.0025 MDMin: 30 12:26:29 -673.626293 0.0034 MDMin: 31 12:26:29 -673.626309 0.0044 MDMin: 32 12:26:29 -673.626311 0.0031 MDMin: 33 12:26:29 -673.626317 0.0017 MDMin: 34 12:26:29 -673.626324 0.0018 MDMin: 35 12:26:29 -673.626332 0.0016 MDMin: 36 12:26:29 -673.626343 0.0015 MDMin: 37 12:26:29 -673.626351 0.0017 MDMin: 38 12:26:30 -673.626358 0.0018 MDMin: 39 12:26:30 -673.626359 0.0012 MDMin: 40 12:26:30 -673.626361 0.0012 MDMin: 41 12:26:30 -673.626363 0.0010 MDMin: 42 12:26:30 -673.626367 0.0011 MDMin: 43 12:26:30 -673.626369 0.0011 MDMin: 44 12:26:30 -673.626373 0.0014 MDMin: 45 12:26:30 -673.626374 0.0008 Optimization terminated successfully. Current function value: 673.625049 Iterations: 15 Function evaluations: 30 Formation Energy: 0.665400871384 Migration Energy: 0.434352359703 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:26:32 -1318.584026 1.5334 MDMin: 1 12:26:33 -1318.760240 1.2452 MDMin: 2 12:26:33 -1319.056872 0.5367 MDMin: 3 12:26:33 -1319.181526 0.1556 MDMin: 4 12:26:33 -1319.206971 0.1079 MDMin: 5 12:26:33 -1319.220412 0.0578 MDMin: 6 12:26:34 -1319.229345 0.0614 MDMin: 7 12:26:34 -1319.234128 0.0469 MDMin: 8 12:26:34 -1319.237276 0.0300 MDMin: 9 12:26:34 -1319.239146 0.0241 MDMin: 10 12:26:35 -1319.241095 0.0205 MDMin: 11 12:26:35 -1319.242930 0.0173 MDMin: 12 12:26:35 -1319.244346 0.0231 MDMin: 13 12:26:35 -1319.245139 0.0249 MDMin: 14 12:26:35 -1319.245490 0.0117 MDMin: 15 12:26:36 -1319.245888 0.0108 MDMin: 16 12:26:36 -1319.246334 0.0096 MDMin: 17 12:26:36 -1319.246829 0.0085 MDMin: 18 12:26:36 -1319.247276 0.0142 MDMin: 19 12:26:37 -1319.247551 0.0180 MDMin: 20 12:26:37 -1319.247632 0.0063 MDMin: 21 12:26:37 -1319.247772 0.0058 MDMin: 22 12:26:37 -1319.247939 0.0053 MDMin: 23 12:26:37 -1319.248126 0.0058 MDMin: 24 12:26:38 -1319.248289 0.0092 MDMin: 25 12:26:38 -1319.248381 0.0083 MDMin: 26 12:26:38 -1319.248420 0.0039 MDMin: 27 12:26:38 -1319.248478 0.0038 MDMin: 28 12:26:38 -1319.248551 0.0033 MDMin: 29 12:26:38 -1319.248635 0.0036 MDMin: 30 12:26:39 -1319.248713 0.0052 MDMin: 31 12:26:39 -1319.248767 0.0088 MDMin: 32 12:26:39 -1319.248778 0.0041 MDMin: 33 12:26:39 -1319.248799 0.0024 MDMin: 34 12:26:39 -1319.248823 0.0026 MDMin: 35 12:26:40 -1319.248851 0.0020 MDMin: 36 12:26:40 -1319.248878 0.0028 MDMin: 37 12:26:40 -1319.248901 0.0029 MDMin: 38 12:26:40 -1319.248911 0.0019 MDMin: 39 12:26:40 -1319.248922 0.0015 MDMin: 40 12:26:40 -1319.248934 0.0015 MDMin: 41 12:26:41 -1319.248948 0.0017 MDMin: 42 12:26:41 -1319.248961 0.0028 MDMin: 43 12:26:41 -1319.248968 0.0022 MDMin: 44 12:26:41 -1319.248972 0.0011 MDMin: 45 12:26:41 -1319.248977 0.0012 MDMin: 46 12:26:42 -1319.248984 0.0010 MDMin: 47 12:26:42 -1319.248992 0.0011 MDMin: 48 12:26:42 -1319.248999 0.0016 MDMin: 49 12:26:42 -1319.249004 0.0017 MDMin: 50 12:26:42 -1319.249005 0.0009 Optimization terminated successfully. Current function value: 1319.247707 Iterations: 15 Function evaluations: 30 Formation Energy: 0.664240916694 Migration Energy: 0.431881272148 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:26:46 -2281.720313 1.5343 MDMin: 1 12:26:46 -2281.896741 1.2458 MDMin: 2 12:26:46 -2282.193611 0.5365 MDMin: 3 12:26:47 -2282.318213 0.1555 MDMin: 4 12:26:47 -2282.343600 0.1075 MDMin: 5 12:26:47 -2282.357068 0.0576 MDMin: 6 12:26:47 -2282.366086 0.0615 MDMin: 7 12:26:48 -2282.370920 0.0474 MDMin: 8 12:26:48 -2282.374057 0.0301 MDMin: 9 12:26:48 -2282.376009 0.0242 MDMin: 10 12:26:49 -2282.378012 0.0206 MDMin: 11 12:26:49 -2282.379919 0.0174 MDMin: 12 12:26:49 -2282.381418 0.0234 MDMin: 13 12:26:50 -2282.382279 0.0263 MDMin: 14 12:26:50 -2282.382684 0.0118 MDMin: 15 12:26:50 -2282.383120 0.0109 MDMin: 16 12:26:50 -2282.383625 0.0097 MDMin: 17 12:26:51 -2282.384176 0.0087 MDMin: 18 12:26:51 -2282.384696 0.0142 MDMin: 19 12:26:51 -2282.385027 0.0185 MDMin: 20 12:26:52 -2282.385132 0.0063 MDMin: 21 12:26:52 -2282.385309 0.0063 MDMin: 22 12:26:52 -2282.385519 0.0056 MDMin: 23 12:26:53 -2282.385764 0.0062 MDMin: 24 12:26:53 -2282.385991 0.0101 MDMin: 25 12:26:53 -2282.386139 0.0137 MDMin: 26 12:26:53 -2282.386185 0.0045 MDMin: 27 12:26:54 -2282.386262 0.0043 MDMin: 28 12:26:54 -2282.386362 0.0040 MDMin: 29 12:26:54 -2282.386474 0.0043 MDMin: 30 12:26:55 -2282.386584 0.0071 MDMin: 31 12:26:55 -2282.386655 0.0089 MDMin: 32 12:26:55 -2282.386678 0.0033 MDMin: 33 12:26:56 -2282.386719 0.0028 MDMin: 34 12:26:56 -2282.386769 0.0030 MDMin: 35 12:26:56 -2282.386831 0.0027 MDMin: 36 12:26:56 -2282.386890 0.0043 MDMin: 37 12:26:57 -2282.386935 0.0062 MDMin: 38 12:26:57 -2282.386946 0.0022 MDMin: 39 12:26:57 -2282.386967 0.0023 MDMin: 40 12:26:58 -2282.386993 0.0018 MDMin: 41 12:26:58 -2282.387022 0.0023 MDMin: 42 12:26:58 -2282.387051 0.0028 MDMin: 43 12:26:59 -2282.387068 0.0027 MDMin: 44 12:26:59 -2282.387077 0.0015 MDMin: 45 12:26:59 -2282.387088 0.0015 MDMin: 46 12:26:59 -2282.387103 0.0014 MDMin: 47 12:27:00 -2282.387121 0.0013 MDMin: 48 12:27:00 -2282.387140 0.0018 MDMin: 49 12:27:00 -2282.387155 0.0026 MDMin: 50 12:27:01 -2282.387162 0.0012 MDMin: 51 12:27:01 -2282.387166 0.0010 MDMin: 52 12:27:01 -2282.387174 0.0010 MDMin: 53 12:27:02 -2282.387181 0.0010 Optimization terminated successfully. Current function value: 2282.385893 Iterations: 15 Function evaluations: 30 Formation Energy: 0.66373973445 Migration Energy: 0.430777012722 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.43435235970298436, 0.6654008713841222] [5, 0.431881272147848, 0.6642409166938705] [6, 0.43077701272159175, 0.663739734450246] [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: [0.43435235970298436, 0.431881272147848] Fitting Results: (array([0.42928866, 0.32407706]), 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: [0.431881272147848, 0.43077701272159175] Fitting Results: (array([0.42926017, 0.32763741]), 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: [0.43435235970298436, 0.431881272147848, 0.43077701272159175] Fitting Results: (array([0.42927613, 0.32498245]), array([4.39702495e-11]), 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: [0.6654008713841222, 0.6642409166938705] Fitting Results: (array([0.66302392, 0.15212521]), 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: [0.6642409166938705, 0.663739734450246] Fitting Results: (array([0.6630513 , 0.14870242]), 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: [0.6654008713841222, 0.6642409166938705, 0.663739734450246] Fitting Results: (array([0.66303596, 0.1512548 ]), array([4.06378242e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.42926017285036083, 5.486800481588502e-05] Vacancy Formation Energy: [0.6630512973024102, 4.0170436617417626e-05] FIRE Uncertainty: 3.71264304704e-05 [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" 0.42926017285036083 "source-unit" "eV" "source-std-uncert-value" 5.486800481588502e-05 } "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" 4.02484538406 "source-unit" "angstrom" } "host-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "host-c" { "source-value" 4.02484538406 "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" [ "Al" ] } } { "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" 0.6630512973024102 "source-unit" "eV" "source-std-uncert-value" 4.0170436617417626e-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" 4.02484538406 "source-unit" "angstrom" } "host-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "host-c" { "source-value" 4.02484538406 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.58391846863875 "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" 4.02484538406 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.02484538406 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.02484538406 "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" [ "Al" ] } } ]