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_SongMendelev_2021_AlSm__MO_722733117926_000 fcc [4.044527357816695] 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 16:35:53 -842.880069 1.3516 MDMin: 1 16:35:53 -843.015586 1.0978 MDMin: 2 16:35:54 -843.249239 0.5144 MDMin: 3 16:35:56 -843.361079 0.1552 MDMin: 4 16:35:57 -843.394696 0.1287 MDMin: 5 16:36:00 -843.408040 0.0705 MDMin: 6 16:36:01 -843.415125 0.0598 MDMin: 7 16:36:02 -843.419505 0.0478 MDMin: 8 16:36:03 -843.422970 0.0371 MDMin: 9 16:36:05 -843.425501 0.0488 MDMin: 10 16:36:06 -843.426924 0.0403 MDMin: 11 16:36:07 -843.427494 0.0219 MDMin: 12 16:36:09 -843.428126 0.0196 MDMin: 13 16:36:10 -843.428809 0.0214 MDMin: 14 16:36:11 -843.429422 0.0315 MDMin: 15 16:36:12 -843.429751 0.0277 MDMin: 16 16:36:12 -843.429900 0.0112 MDMin: 17 16:36:14 -843.430124 0.0102 MDMin: 18 16:36:15 -843.430400 0.0089 MDMin: 19 16:36:16 -843.430696 0.0075 MDMin: 20 16:36:17 -843.430968 0.0106 MDMin: 21 16:36:18 -843.431096 0.0150 MDMin: 22 16:36:20 -843.431109 0.0101 MDMin: 23 16:36:22 -843.431148 0.0047 MDMin: 24 16:36:23 -843.431207 0.0043 MDMin: 25 16:36:24 -843.431279 0.0038 MDMin: 26 16:36:25 -843.431357 0.0032 MDMin: 27 16:36:26 -843.431426 0.0064 MDMin: 28 16:36:28 -843.431451 0.0054 MDMin: 29 16:36:29 -843.431456 0.0032 MDMin: 30 16:36:30 -843.431470 0.0022 MDMin: 31 16:36:31 -843.431489 0.0020 MDMin: 32 16:36:32 -843.431511 0.0018 MDMin: 33 16:36:33 -843.431536 0.0016 MDMin: 34 16:36:35 -843.431558 0.0029 MDMin: 35 16:36:36 -843.431566 0.0019 MDMin: 36 16:36:36 -843.431569 0.0011 MDMin: 37 16:36:38 -843.431575 0.0011 MDMin: 38 16:36:39 -843.431583 0.0010 Optimization terminated successfully. Current function value: 843.428350 Iterations: 15 Function evaluations: 30 Formation Energy: 0.44100944065860403 Migration Energy: 0.649420394916433 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:47 -1650.968374 1.3535 MDMin: 1 16:36:48 -1651.104208 1.0989 MDMin: 2 16:36:50 -1651.338126 0.5140 MDMin: 3 16:36:52 -1651.449649 0.1552 MDMin: 4 16:36:53 -1651.483166 0.1288 MDMin: 5 16:36:54 -1651.496830 0.0708 MDMin: 6 16:36:56 -1651.504231 0.0598 MDMin: 7 16:36:57 -1651.508938 0.0478 MDMin: 8 16:36:59 -1651.512690 0.0374 MDMin: 9 16:37:00 -1651.515512 0.0496 MDMin: 10 16:37:02 -1651.517179 0.0431 MDMin: 11 16:37:04 -1651.517889 0.0229 MDMin: 12 16:37:06 -1651.518633 0.0203 MDMin: 13 16:37:08 -1651.519434 0.0244 MDMin: 14 16:37:09 -1651.520156 0.0342 MDMin: 15 16:37:11 -1651.520582 0.0294 MDMin: 16 16:37:12 -1651.520822 0.0119 MDMin: 17 16:37:13 -1651.521131 0.0107 MDMin: 18 16:37:14 -1651.521507 0.0095 MDMin: 19 16:37:16 -1651.521906 0.0109 MDMin: 20 16:37:19 -1651.522232 0.0196 MDMin: 21 16:37:20 -1651.522351 0.0081 MDMin: 22 16:37:21 -1651.522458 0.0064 MDMin: 23 16:37:23 -1651.522598 0.0058 MDMin: 24 16:37:24 -1651.522763 0.0054 MDMin: 25 16:37:25 -1651.522937 0.0061 MDMin: 26 16:37:27 -1651.523078 0.0114 MDMin: 27 16:37:28 -1651.523122 0.0040 MDMin: 28 16:37:29 -1651.523167 0.0035 MDMin: 29 16:37:30 -1651.523227 0.0032 MDMin: 30 16:37:33 -1651.523296 0.0030 MDMin: 31 16:37:34 -1651.523368 0.0034 MDMin: 32 16:37:36 -1651.523425 0.0069 MDMin: 33 16:37:37 -1651.523442 0.0020 MDMin: 34 16:37:38 -1651.523463 0.0018 MDMin: 35 16:37:39 -1651.523489 0.0017 MDMin: 36 16:37:40 -1651.523520 0.0016 MDMin: 37 16:37:42 -1651.523553 0.0020 MDMin: 38 16:37:43 -1651.523578 0.0046 MDMin: 39 16:37:45 -1651.523583 0.0011 MDMin: 40 16:37:46 -1651.523593 0.0014 MDMin: 41 16:37:47 -1651.523603 0.0015 MDMin: 42 16:37:49 -1651.523618 0.0011 MDMin: 43 16:37:49 -1651.523629 0.0019 MDMin: 44 16:37:50 -1651.523637 0.0017 MDMin: 45 16:37:51 -1651.523640 0.0007 Optimization terminated successfully. Current function value: 1651.520386 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4402771390500675 Migration Energy: 0.6466758692872645 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:59 -2856.477610 1.3537 MDMin: 1 16:38:00 -2856.613478 1.0990 MDMin: 2 16:38:01 -2856.847399 0.5138 MDMin: 3 16:38:02 -2856.958853 0.1552 MDMin: 4 16:38:02 -2856.992301 0.1288 MDMin: 5 16:38:04 -2857.005964 0.0708 MDMin: 6 16:38:05 -2857.013404 0.0598 MDMin: 7 16:38:06 -2857.018182 0.0477 MDMin: 8 16:38:07 -2857.022022 0.0375 MDMin: 9 16:38:08 -2857.024944 0.0497 MDMin: 10 16:38:09 -2857.026701 0.0440 MDMin: 11 16:38:11 -2857.027470 0.0231 MDMin: 12 16:38:12 -2857.028260 0.0204 MDMin: 13 16:38:13 -2857.029112 0.0253 MDMin: 14 16:38:13 -2857.029888 0.0349 MDMin: 15 16:38:14 -2857.030366 0.0305 MDMin: 16 16:38:15 -2857.030646 0.0123 MDMin: 17 16:38:16 -2857.030995 0.0114 MDMin: 18 16:38:17 -2857.031418 0.0103 MDMin: 19 16:38:19 -2857.031866 0.0122 MDMin: 20 16:38:19 -2857.032231 0.0200 MDMin: 21 16:38:20 -2857.032380 0.0088 MDMin: 22 16:38:21 -2857.032522 0.0072 MDMin: 23 16:38:22 -2857.032705 0.0067 MDMin: 24 16:38:22 -2857.032920 0.0063 MDMin: 25 16:38:23 -2857.033142 0.0077 MDMin: 26 16:38:24 -2857.033306 0.0113 MDMin: 27 16:38:25 -2857.033362 0.0045 MDMin: 28 16:38:25 -2857.033441 0.0042 MDMin: 29 16:38:26 -2857.033544 0.0039 MDMin: 30 16:38:27 -2857.033662 0.0035 MDMin: 31 16:38:28 -2857.033787 0.0033 MDMin: 32 16:38:29 -2857.033897 0.0051 MDMin: 33 16:38:30 -2857.033929 0.0029 MDMin: 34 16:38:30 -2857.033949 0.0023 MDMin: 35 16:38:31 -2857.033981 0.0022 MDMin: 36 16:38:31 -2857.034018 0.0020 MDMin: 37 16:38:32 -2857.034067 0.0018 MDMin: 38 16:38:32 -2857.034121 0.0016 MDMin: 39 16:38:33 -2857.034166 0.0026 MDMin: 40 16:38:34 -2857.034199 0.0048 MDMin: 41 16:38:35 -2857.034202 0.0035 MDMin: 42 16:38:35 -2857.034211 0.0011 MDMin: 43 16:38:36 -2857.034225 0.0011 MDMin: 44 16:38:36 -2857.034243 0.0011 MDMin: 45 16:38:37 -2857.034261 0.0014 MDMin: 46 16:38:37 -2857.034282 0.0031 MDMin: 47 16:38:38 -2857.034298 0.0064 MDMin: 48 16:38:38 -2857.034301 0.0026 MDMin: 49 16:38:38 -2857.034307 0.0013 MDMin: 50 16:38:39 -2857.034314 0.0011 MDMin: 51 16:38:39 -2857.034321 0.0013 MDMin: 52 16:38:40 -2857.034329 0.0016 MDMin: 53 16:38:40 -2857.034336 0.0016 MDMin: 54 16:38:41 -2857.034342 0.0011 MDMin: 55 16:38:41 -2857.034346 0.0011 MDMin: 56 16:38:42 -2857.034351 0.0012 MDMin: 57 16:38:42 -2857.034356 0.0014 MDMin: 58 16:38:42 -2857.034363 0.0015 MDMin: 59 16:38:43 -2857.034367 0.0014 MDMin: 60 16:38:43 -2857.034371 0.0006 Optimization terminated successfully. Current function value: 2857.031097 Iterations: 15 Function evaluations: 30 Formation Energy: 0.43998617398210627 Migration Energy: 0.6454159981562952 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.649420394916433, 0.44100944065860403] [5, 0.6466758692872645, 0.4402771390500675] [6, 0.6454159981562952, 0.43998617398210627] [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: [0.649420394916433, 0.6466758692872645] Fitting Results: (array([0.64379637, 0.35993779]), 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: [0.6466758692872645, 0.6454159981562952] Fitting Results: (array([0.64368541, 0.37380792]), 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: [0.649420394916433, 0.6466758692872645, 0.6454159981562952] Fitting Results: (array([0.64374757, 0.36346493]), array([6.67318603e-10]), 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: [0.44100944065860403, 0.4402771390500675] Fitting Results: (array([0.43950882, 0.09603956]), 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: [0.4402771390500675, 0.43998617398210627] Fitting Results: (array([0.4395865 , 0.08633029]), 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: [0.44100944065860403, 0.4402771390500675, 0.43998617398210627] Fitting Results: (array([0.43954298, 0.09357051]), array([3.26997495e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6436854059434256, 6.215915482810086e-05] Vacancy Formation Energy: [0.4395864966909508, 4.3512165507908485e-05] 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" 0.6436854059434256 "source-unit" "eV" "source-std-uncert-value" 6.215915482810086e-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" 4.044527357816695 "source-unit" "angstrom" } "host-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "host-c" { "source-value" 4.044527357816695 "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" 0.4395864966909508 "source-unit" "eV" "source-std-uncert-value" 4.3512165507908485e-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" 4.044527357816695 "source-unit" "angstrom" } "host-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "host-c" { "source-value" 4.044527357816695 "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" -13.247353415439878 "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" 4.044527357816695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044527357816695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044527357816695 "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" ] } } ]