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_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002 fcc [4.0320824623107905] 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 16:40:25 -854.799229 1.6207 MDMin: 1 16:40:26 -854.991295 1.2782 MDMin: 2 16:40:26 -855.296591 0.5328 MDMin: 3 16:40:27 -855.417583 0.1620 MDMin: 4 16:40:27 -855.447080 0.1226 MDMin: 5 16:40:27 -855.463255 0.0939 MDMin: 6 16:40:27 -855.473201 0.0789 MDMin: 7 16:40:28 -855.478297 0.0721 MDMin: 8 16:40:28 -855.482211 0.0542 MDMin: 9 16:40:28 -855.484140 0.0505 MDMin: 10 16:40:30 -855.485758 0.0466 MDMin: 11 16:40:30 -855.487073 0.0605 MDMin: 12 16:40:31 -855.487907 0.0446 MDMin: 13 16:40:31 -855.488519 0.0256 MDMin: 14 16:40:31 -855.489168 0.0227 MDMin: 15 16:40:32 -855.489856 0.0200 MDMin: 16 16:40:32 -855.490482 0.0260 MDMin: 17 16:40:33 -855.490887 0.0242 MDMin: 18 16:40:33 -855.491115 0.0142 MDMin: 19 16:40:34 -855.491377 0.0130 MDMin: 20 16:40:34 -855.491682 0.0117 MDMin: 21 16:40:35 -855.491994 0.0104 MDMin: 22 16:40:35 -855.492233 0.0141 MDMin: 23 16:40:36 -855.492321 0.0081 MDMin: 24 16:40:36 -855.492415 0.0075 MDMin: 25 16:40:37 -855.492530 0.0068 MDMin: 26 16:40:37 -855.492659 0.0061 MDMin: 27 16:40:38 -855.492782 0.0057 MDMin: 28 16:40:38 -855.492852 0.0063 MDMin: 29 16:40:39 -855.492869 0.0046 MDMin: 30 16:40:40 -855.492904 0.0041 MDMin: 31 16:40:40 -855.492946 0.0038 MDMin: 32 16:40:40 -855.492993 0.0034 MDMin: 33 16:40:41 -855.493038 0.0034 MDMin: 34 16:40:41 -855.493065 0.0031 MDMin: 35 16:40:41 -855.493076 0.0025 MDMin: 36 16:40:41 -855.493094 0.0023 MDMin: 37 16:40:42 -855.493116 0.0021 MDMin: 38 16:40:42 -855.493142 0.0018 MDMin: 39 16:40:43 -855.493171 0.0016 MDMin: 40 16:40:43 -855.493197 0.0024 MDMin: 41 16:40:44 -855.493201 0.0012 MDMin: 42 16:40:45 -855.493210 0.0011 MDMin: 43 16:40:45 -855.493220 0.0010 MDMin: 44 16:40:45 -855.493230 0.0010 Optimization terminated successfully. Current function value: 855.487902 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6950906374580654 Migration Energy: 0.6170073559861748 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:47 -1674.638800 1.6220 MDMin: 1 16:40:48 -1674.831203 1.2790 MDMin: 2 16:40:49 -1675.136921 0.5326 MDMin: 3 16:40:49 -1675.258145 0.1627 MDMin: 4 16:40:50 -1675.287864 0.1231 MDMin: 5 16:40:50 -1675.304289 0.0945 MDMin: 6 16:40:51 -1675.314580 0.0788 MDMin: 7 16:40:52 -1675.320021 0.0723 MDMin: 8 16:40:52 -1675.324149 0.0580 MDMin: 9 16:40:53 -1675.326250 0.0524 MDMin: 10 16:40:53 -1675.327976 0.0464 MDMin: 11 16:40:54 -1675.329436 0.0600 MDMin: 12 16:40:55 -1675.330425 0.0494 MDMin: 13 16:40:55 -1675.331128 0.0260 MDMin: 14 16:40:55 -1675.331853 0.0233 MDMin: 15 16:40:56 -1675.332633 0.0205 MDMin: 16 16:40:57 -1675.333376 0.0258 MDMin: 17 16:40:57 -1675.333917 0.0277 MDMin: 18 16:40:58 -1675.334233 0.0151 MDMin: 19 16:40:58 -1675.334554 0.0134 MDMin: 20 16:40:59 -1675.334926 0.0124 MDMin: 21 16:40:59 -1675.335316 0.0111 MDMin: 22 16:41:00 -1675.335648 0.0152 MDMin: 23 16:41:00 -1675.335825 0.0103 MDMin: 24 16:41:00 -1675.335947 0.0081 MDMin: 25 16:41:01 -1675.336101 0.0075 MDMin: 26 16:41:01 -1675.336284 0.0068 MDMin: 27 16:41:02 -1675.336478 0.0063 MDMin: 28 16:41:02 -1675.336646 0.0091 MDMin: 29 16:41:02 -1675.336715 0.0054 MDMin: 30 16:41:02 -1675.336759 0.0045 MDMin: 31 16:41:03 -1675.336821 0.0042 MDMin: 32 16:41:03 -1675.336900 0.0038 MDMin: 33 16:41:03 -1675.336989 0.0033 MDMin: 34 16:41:04 -1675.337083 0.0030 MDMin: 35 16:41:05 -1675.337169 0.0046 MDMin: 36 16:41:05 -1675.337199 0.0045 MDMin: 37 16:41:06 -1675.337203 0.0035 MDMin: 38 16:41:06 -1675.337215 0.0020 MDMin: 39 16:41:07 -1675.337235 0.0019 MDMin: 40 16:41:08 -1675.337261 0.0017 MDMin: 41 16:41:09 -1675.337291 0.0016 MDMin: 42 16:41:09 -1675.337324 0.0017 MDMin: 43 16:41:10 -1675.337352 0.0029 MDMin: 44 16:41:11 -1675.337359 0.0011 MDMin: 45 16:41:12 -1675.337370 0.0011 MDMin: 46 16:41:13 -1675.337383 0.0010 Optimization terminated successfully. Current function value: 1675.332023 Iterations: 15 Function evaluations: 30 Formation Energy: 0.694140273035373 Migration Energy: 0.6138376935045926 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:41:16 -2897.677903 1.6239 MDMin: 1 16:41:17 -2897.870727 1.2803 MDMin: 2 16:41:18 -2898.176938 0.5326 MDMin: 3 16:41:18 -2898.298209 0.1629 MDMin: 4 16:41:19 -2898.327939 0.1233 MDMin: 5 16:41:20 -2898.344435 0.0946 MDMin: 6 16:41:21 -2898.354835 0.0787 MDMin: 7 16:41:22 -2898.360353 0.0729 MDMin: 8 16:41:23 -2898.364549 0.0588 MDMin: 9 16:41:24 -2898.366691 0.0525 MDMin: 10 16:41:25 -2898.368456 0.0463 MDMin: 11 16:41:26 -2898.369970 0.0603 MDMin: 12 16:41:27 -2898.371010 0.0511 MDMin: 13 16:41:28 -2898.371741 0.0260 MDMin: 14 16:41:30 -2898.372492 0.0233 MDMin: 15 16:41:30 -2898.373307 0.0206 MDMin: 16 16:41:31 -2898.374096 0.0257 MDMin: 17 16:41:32 -2898.374689 0.0286 MDMin: 18 16:41:32 -2898.375038 0.0154 MDMin: 19 16:41:33 -2898.375383 0.0135 MDMin: 20 16:41:34 -2898.375781 0.0125 MDMin: 21 16:41:35 -2898.376207 0.0113 MDMin: 22 16:41:35 -2898.376584 0.0150 MDMin: 23 16:41:36 -2898.376806 0.0119 MDMin: 24 16:41:37 -2898.376947 0.0083 MDMin: 25 16:41:38 -2898.377124 0.0076 MDMin: 26 16:41:39 -2898.377338 0.0070 MDMin: 27 16:41:40 -2898.377572 0.0064 MDMin: 28 16:41:40 -2898.377783 0.0091 MDMin: 29 16:41:41 -2898.377887 0.0065 MDMin: 30 16:41:42 -2898.377939 0.0048 MDMin: 31 16:41:43 -2898.378020 0.0045 MDMin: 32 16:41:43 -2898.378123 0.0041 MDMin: 33 16:41:44 -2898.378244 0.0037 MDMin: 34 16:41:45 -2898.378374 0.0031 MDMin: 35 16:41:45 -2898.378506 0.0039 MDMin: 36 16:41:46 -2898.378601 0.0121 MDMin: 37 16:41:47 -2898.378608 0.0073 MDMin: 38 16:41:48 -2898.378630 0.0021 MDMin: 39 16:41:49 -2898.378656 0.0020 MDMin: 40 16:41:50 -2898.378691 0.0018 MDMin: 41 16:41:50 -2898.378733 0.0017 MDMin: 42 16:41:51 -2898.378780 0.0018 MDMin: 43 16:41:52 -2898.378821 0.0029 MDMin: 44 16:41:52 -2898.378837 0.0016 MDMin: 45 16:41:53 -2898.378847 0.0012 MDMin: 46 16:41:54 -2898.378863 0.0011 MDMin: 47 16:41:54 -2898.378884 0.0010 MDMin: 48 16:41:55 -2898.378909 0.0009 Optimization terminated successfully. Current function value: 2898.373528 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6937885058177926 Migration Energy: 0.6126847792315857 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6170073559861748, 0.6950906374580654] [5, 0.6138376935045926, 0.694140273035373] [6, 0.6126847792315857, 0.6937885058177926] [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: [0.6170073559861748, 0.6138376935045926] Fitting Results: (array([0.61051215, 0.41569344]), 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: [0.6138376935045926, 0.6126847792315857] Fitting Results: (array([0.61110111, 0.34207347]), 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: [0.6170073559861748, 0.6138376935045926, 0.6126847792315857] Fitting Results: (array([0.61077118, 0.39697203]), array([1.88002429e-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: [0.6950906374580654, 0.694140273035373] Fitting Results: (array([0.69314317, 0.12463796]), 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: [0.694140273035373, 0.6937885058177926] Fitting Results: (array([0.69330531, 0.10437049]), 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: [0.6950906374580654, 0.694140273035373, 0.6937885058177926] Fitting Results: (array([0.69321448, 0.11948398]), array([1.42485593e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6111011057796532, 0.0003299287907337911] Vacancy Formation Energy: [0.693305309090347, 9.082888045308657e-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" 0.6111011057796532 "source-unit" "eV" "source-std-uncert-value" 0.0003299287907337911 } "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" 4.0320824623107905 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320824623107905 "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" 0.693305309090347 "source-unit" "eV" "source-std-uncert-value" 9.082888045308657e-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" 4.0320824623107905 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320824623107905 "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" -13.440000004408825 "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" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320824623107905 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320824623107905 "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" ] } } ]