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_LiuAdams_1998_AlMg__MO_019873715786_000 fcc [4.03203821182251] 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 16:35:49 -854.815850 1.5716 MDMin: 1 16:35:49 -854.997044 1.2417 MDMin: 2 16:35:49 -855.286797 0.5084 MDMin: 3 16:35:49 -855.400485 0.1567 MDMin: 4 16:35:49 -855.425938 0.1123 MDMin: 5 16:35:49 -855.439048 0.0890 MDMin: 6 16:35:49 -855.447158 0.0711 MDMin: 7 16:35:51 -855.451218 0.0621 MDMin: 8 16:35:52 -855.454308 0.0490 MDMin: 9 16:35:53 -855.455863 0.0527 MDMin: 10 16:35:54 -855.457254 0.0532 MDMin: 11 16:35:55 -855.458315 0.0648 MDMin: 12 16:35:57 -855.458905 0.0403 MDMin: 13 16:35:59 -855.459436 0.0311 MDMin: 14 16:36:01 -855.460045 0.0275 MDMin: 15 16:36:03 -855.460686 0.0272 MDMin: 16 16:36:05 -855.461212 0.0324 MDMin: 17 16:36:07 -855.461497 0.0215 MDMin: 18 16:36:08 -855.461747 0.0191 MDMin: 19 16:36:10 -855.462049 0.0173 MDMin: 20 16:36:12 -855.462388 0.0164 MDMin: 21 16:36:12 -855.462695 0.0171 MDMin: 22 16:36:14 -855.462863 0.0151 MDMin: 23 16:36:16 -855.462965 0.0117 MDMin: 24 16:36:18 -855.463105 0.0109 MDMin: 25 16:36:19 -855.463279 0.0098 MDMin: 26 16:36:20 -855.463469 0.0094 MDMin: 27 16:36:21 -855.463633 0.0118 MDMin: 28 16:36:22 -855.463688 0.0078 MDMin: 29 16:36:24 -855.463730 0.0066 MDMin: 30 16:36:25 -855.463790 0.0061 MDMin: 31 16:36:26 -855.463866 0.0055 MDMin: 32 16:36:28 -855.463951 0.0051 MDMin: 33 16:36:29 -855.464035 0.0057 MDMin: 34 16:36:31 -855.464079 0.0078 MDMin: 35 16:36:32 -855.464084 0.0060 MDMin: 36 16:36:33 -855.464099 0.0035 MDMin: 37 16:36:34 -855.464120 0.0033 MDMin: 38 16:36:35 -855.464149 0.0030 MDMin: 39 16:36:36 -855.464182 0.0027 MDMin: 40 16:36:37 -855.464218 0.0025 MDMin: 41 16:36:39 -855.464250 0.0042 MDMin: 42 16:36:41 -855.464256 0.0018 MDMin: 43 16:36:42 -855.464266 0.0017 MDMin: 44 16:36:43 -855.464279 0.0016 MDMin: 45 16:36:44 -855.464296 0.0014 MDMin: 46 16:36:45 -855.464314 0.0014 MDMin: 47 16:36:45 -855.464331 0.0026 MDMin: 48 16:36:46 -855.464334 0.0010 MDMin: 49 16:36:47 -855.464340 0.0010 Optimization terminated successfully. Current function value: 855.459442 Iterations: 15 Function evaluations: 30 Formation Energy: 0.683765837372448 Migration Energy: 0.6481269446518354 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:51 -1674.648150 1.5723 MDMin: 1 16:36:52 -1674.829522 1.2420 MDMin: 2 16:36:53 -1675.119390 0.5079 MDMin: 3 16:36:54 -1675.233060 0.1566 MDMin: 4 16:36:55 -1675.258629 0.1133 MDMin: 5 16:36:57 -1675.272009 0.0899 MDMin: 6 16:36:58 -1675.280526 0.0717 MDMin: 7 16:36:59 -1675.284978 0.0628 MDMin: 8 16:37:00 -1675.288308 0.0497 MDMin: 9 16:37:01 -1675.290039 0.0550 MDMin: 10 16:37:02 -1675.291559 0.0526 MDMin: 11 16:37:03 -1675.292779 0.0655 MDMin: 12 16:37:04 -1675.293517 0.0478 MDMin: 13 16:37:05 -1675.294122 0.0322 MDMin: 14 16:37:07 -1675.294807 0.0286 MDMin: 15 16:37:08 -1675.295546 0.0275 MDMin: 16 16:37:10 -1675.296204 0.0334 MDMin: 17 16:37:11 -1675.296612 0.0264 MDMin: 18 16:37:12 -1675.296910 0.0199 MDMin: 19 16:37:12 -1675.297268 0.0182 MDMin: 20 16:37:13 -1675.297687 0.0172 MDMin: 21 16:37:13 -1675.298109 0.0184 MDMin: 22 16:37:14 -1675.298403 0.0242 MDMin: 23 16:37:15 -1675.298543 0.0123 MDMin: 24 16:37:17 -1675.298725 0.0115 MDMin: 25 16:37:18 -1675.298957 0.0104 MDMin: 26 16:37:19 -1675.299218 0.0106 MDMin: 27 16:37:20 -1675.299463 0.0159 MDMin: 28 16:37:20 -1675.299580 0.0148 MDMin: 29 16:37:21 -1675.299625 0.0075 MDMin: 30 16:37:22 -1675.299708 0.0067 MDMin: 31 16:37:23 -1675.299816 0.0065 MDMin: 32 16:37:24 -1675.299941 0.0061 MDMin: 33 16:37:27 -1675.300064 0.0095 MDMin: 34 16:37:28 -1675.300138 0.0121 MDMin: 35 16:37:30 -1675.300158 0.0050 MDMin: 36 16:37:31 -1675.300198 0.0045 MDMin: 37 16:37:33 -1675.300249 0.0041 MDMin: 38 16:37:33 -1675.300306 0.0046 MDMin: 39 16:37:35 -1675.300361 0.0064 MDMin: 40 16:37:36 -1675.300394 0.0062 MDMin: 41 16:37:37 -1675.300411 0.0029 MDMin: 42 16:37:39 -1675.300436 0.0028 MDMin: 43 16:37:39 -1675.300468 0.0025 MDMin: 44 16:37:41 -1675.300506 0.0025 MDMin: 45 16:37:42 -1675.300546 0.0036 MDMin: 46 16:37:44 -1675.300575 0.0074 MDMin: 47 16:37:45 -1675.300580 0.0030 MDMin: 48 16:37:46 -1675.300592 0.0020 MDMin: 49 16:37:47 -1675.300606 0.0019 MDMin: 50 16:37:48 -1675.300621 0.0018 MDMin: 51 16:37:50 -1675.300638 0.0023 MDMin: 52 16:37:51 -1675.300651 0.0028 MDMin: 53 16:37:52 -1675.300660 0.0017 MDMin: 54 16:37:53 -1675.300668 0.0013 MDMin: 55 16:37:54 -1675.300678 0.0013 MDMin: 56 16:37:54 -1675.300691 0.0013 MDMin: 57 16:37:55 -1675.300703 0.0020 MDMin: 58 16:37:56 -1675.300711 0.0020 MDMin: 59 16:37:57 -1675.300716 0.0009 Optimization terminated successfully. Current function value: 1675.295739 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6826494844672197 Migration Energy: 0.644654412336422 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:38:01 -2897.676142 1.5721 MDMin: 1 16:38:02 -2897.857483 1.2418 MDMin: 2 16:38:03 -2898.147257 0.5075 MDMin: 3 16:38:04 -2898.260898 0.1569 MDMin: 4 16:38:05 -2898.286471 0.1135 MDMin: 5 16:38:05 -2898.299864 0.0902 MDMin: 6 16:38:06 -2898.308432 0.0719 MDMin: 7 16:38:06 -2898.312972 0.0627 MDMin: 8 16:38:07 -2898.316354 0.0499 MDMin: 9 16:38:08 -2898.318145 0.0556 MDMin: 10 16:38:09 -2898.319711 0.0527 MDMin: 11 16:38:10 -2898.320989 0.0659 MDMin: 12 16:38:11 -2898.321781 0.0500 MDMin: 13 16:38:11 -2898.322418 0.0324 MDMin: 14 16:38:12 -2898.323134 0.0289 MDMin: 15 16:38:13 -2898.323914 0.0276 MDMin: 16 16:38:14 -2898.324622 0.0335 MDMin: 17 16:38:15 -2898.325077 0.0282 MDMin: 18 16:38:15 -2898.325401 0.0202 MDMin: 19 16:38:16 -2898.325786 0.0185 MDMin: 20 16:38:17 -2898.326240 0.0174 MDMin: 21 16:38:18 -2898.326705 0.0186 MDMin: 22 16:38:19 -2898.327045 0.0247 MDMin: 23 16:38:20 -2898.327211 0.0126 MDMin: 24 16:38:21 -2898.327415 0.0118 MDMin: 25 16:38:22 -2898.327674 0.0107 MDMin: 26 16:38:22 -2898.327966 0.0112 MDMin: 27 16:38:23 -2898.328237 0.0161 MDMin: 28 16:38:23 -2898.328373 0.0129 MDMin: 29 16:38:23 -2898.328446 0.0075 MDMin: 30 16:38:24 -2898.328558 0.0071 MDMin: 31 16:38:25 -2898.328706 0.0065 MDMin: 32 16:38:26 -2898.328878 0.0058 MDMin: 33 16:38:27 -2898.329066 0.0050 MDMin: 34 16:38:27 -2898.329255 0.0055 MDMin: 35 16:38:28 -2898.329377 0.0153 MDMin: 36 16:38:28 -2898.329385 0.0093 MDMin: 37 16:38:29 -2898.329413 0.0035 MDMin: 38 16:38:29 -2898.329455 0.0033 MDMin: 39 16:38:30 -2898.329510 0.0031 MDMin: 40 16:38:30 -2898.329575 0.0028 MDMin: 41 16:38:30 -2898.329648 0.0025 MDMin: 42 16:38:31 -2898.329720 0.0030 MDMin: 43 16:38:32 -2898.329758 0.0044 MDMin: 44 16:38:32 -2898.329762 0.0034 MDMin: 45 16:38:33 -2898.329774 0.0019 MDMin: 46 16:38:33 -2898.329794 0.0018 MDMin: 47 16:38:33 -2898.329821 0.0017 MDMin: 48 16:38:33 -2898.329853 0.0016 MDMin: 49 16:38:34 -2898.329889 0.0014 MDMin: 50 16:38:34 -2898.329926 0.0017 MDMin: 51 16:38:34 -2898.329949 0.0029 MDMin: 52 16:38:35 -2898.329951 0.0021 MDMin: 53 16:38:35 -2898.329958 0.0011 MDMin: 54 16:38:35 -2898.329968 0.0011 MDMin: 55 16:38:35 -2898.329982 0.0010 MDMin: 56 16:38:36 -2898.329999 0.0009 Optimization terminated successfully. Current function value: 2898.325000 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6822556942815936 Migration Energy: 0.6434180543296861 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6481269446518354, 0.683765837372448] [5, 0.644654412336422, 0.6826494844672197] [6, 0.6434180543296861, 0.6822556942815936] [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: [0.6481269446518354, 0.644654412336422] Fitting Results: (array([0.6410111 , 0.45541407]), 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: [0.644654412336422, 0.6434180543296861] Fitting Results: (array([0.64171976, 0.3668315 ]), 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: [0.6481269446518354, 0.644654412336422, 0.6434180543296861] Fitting Results: (array([0.64132278, 0.43288771]), array([2.72187867e-08]), 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: [0.683765837372448, 0.6826494844672197] Fitting Results: (array([0.68147823, 0.14640694]), 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: [0.6826494844672197, 0.6822556942815936] Fitting Results: (array([0.68171477, 0.11683885]), 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: [0.683765837372448, 0.6826494844672197, 0.6822556942815936] Fitting Results: (array([0.68158226, 0.13888783]), array([3.0326252e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6417197603643896, 0.00039698387409670133] Vacancy Formation Energy: [0.6817147736969424, 0.00013250975604306436] 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" 0.6417197603643896 "source-unit" "eV" "source-std-uncert-value" 0.00039698387409670133 } "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" 4.03203821182251 "source-unit" "angstrom" } "host-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "host-c" { "source-value" 4.03203821182251 "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" 0.6817147736969424 "source-unit" "eV" "source-std-uncert-value" 0.00013250975604306436 } "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" 4.03203821182251 "source-unit" "angstrom" } "host-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "host-c" { "source-value" 4.03203821182251 "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" -13.439864073273268 "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" 4.03203821182251 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03203821182251 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03203821182251 "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" ] } } ]