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_Ercolessi_Adams_Al__MO_781138671863_001 fcc [4.03208243847] 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 16:20:25 -854.799694 1.6198 MDMin: 1 16:20:25 -854.991573 1.2776 MDMin: 2 16:20:25 -855.296661 0.5327 MDMin: 3 16:20:25 -855.417587 0.1620 MDMin: 4 16:20:25 -855.447086 0.1226 MDMin: 5 16:20:25 -855.463249 0.0939 MDMin: 6 16:20:25 -855.473182 0.0782 MDMin: 7 16:20:25 -855.478292 0.0671 MDMin: 8 16:20:25 -855.482334 0.0544 MDMin: 9 16:20:25 -855.484303 0.0515 MDMin: 10 16:20:26 -855.485921 0.0475 MDMin: 11 16:20:26 -855.487221 0.0611 MDMin: 12 16:20:26 -855.488045 0.0439 MDMin: 13 16:20:26 -855.488665 0.0256 MDMin: 14 16:20:26 -855.489319 0.0227 MDMin: 15 16:20:26 -855.490006 0.0201 MDMin: 16 16:20:26 -855.490622 0.0265 MDMin: 17 16:20:26 -855.491017 0.0235 MDMin: 18 16:20:26 -855.491249 0.0143 MDMin: 19 16:20:26 -855.491513 0.0130 MDMin: 20 16:20:27 -855.491816 0.0117 MDMin: 21 16:20:27 -855.492123 0.0105 MDMin: 22 16:20:27 -855.492353 0.0141 MDMin: 23 16:20:27 -855.492439 0.0082 MDMin: 24 16:20:27 -855.492536 0.0076 MDMin: 25 16:20:27 -855.492654 0.0068 MDMin: 26 16:20:27 -855.492773 0.0061 MDMin: 27 16:20:27 -855.492898 0.0057 MDMin: 28 16:20:27 -855.492964 0.0060 MDMin: 29 16:20:27 -855.492980 0.0045 MDMin: 30 16:20:27 -855.493015 0.0044 MDMin: 31 16:20:28 -855.493053 0.0038 MDMin: 32 16:20:28 -855.493100 0.0036 MDMin: 33 16:20:28 -855.493142 0.0044 MDMin: 34 16:20:28 -855.493172 0.0041 MDMin: 35 16:20:28 -855.493185 0.0027 MDMin: 36 16:20:28 -855.493199 0.0028 MDMin: 37 16:20:28 -855.493221 0.0024 MDMin: 38 16:20:28 -855.493241 0.0026 MDMin: 39 16:20:28 -855.493263 0.0031 MDMin: 40 16:20:28 -855.493279 0.0042 MDMin: 41 16:20:28 -855.493283 0.0018 MDMin: 42 16:20:29 -855.493290 0.0016 MDMin: 43 16:20:29 -855.493299 0.0014 MDMin: 44 16:20:29 -855.493308 0.0023 MDMin: 45 16:20:29 -855.493317 0.0024 MDMin: 46 16:20:29 -855.493324 0.0013 MDMin: 47 16:20:29 -855.493330 0.0012 MDMin: 48 16:20:29 -855.493336 0.0020 MDMin: 49 16:20:29 -855.493343 0.0020 MDMin: 50 16:20:29 -855.493348 0.0011 MDMin: 51 16:20:30 -855.493354 0.0009 Optimization terminated successfully. Current function value: 855.487931 Iterations: 15 Function evaluations: 30 Formation Energy: 0.695085884123 Migration Energy: 0.616983652388 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:20:32 -1674.639199 1.6215 MDMin: 1 16:20:32 -1674.831478 1.2786 MDMin: 2 16:20:32 -1675.137042 0.5325 MDMin: 3 16:20:32 -1675.258134 0.1628 MDMin: 4 16:20:32 -1675.287819 0.1233 MDMin: 5 16:20:33 -1675.304250 0.0946 MDMin: 6 16:20:33 -1675.314564 0.0781 MDMin: 7 16:20:33 -1675.320000 0.0677 MDMin: 8 16:20:33 -1675.324276 0.0582 MDMin: 9 16:20:33 -1675.326418 0.0532 MDMin: 10 16:20:33 -1675.328146 0.0472 MDMin: 11 16:20:34 -1675.329595 0.0607 MDMin: 12 16:20:34 -1675.330573 0.0490 MDMin: 13 16:20:34 -1675.331281 0.0260 MDMin: 14 16:20:34 -1675.332010 0.0233 MDMin: 15 16:20:34 -1675.332790 0.0205 MDMin: 16 16:20:34 -1675.333526 0.0263 MDMin: 17 16:20:35 -1675.334058 0.0274 MDMin: 18 16:20:35 -1675.334374 0.0151 MDMin: 19 16:20:35 -1675.334698 0.0134 MDMin: 20 16:20:35 -1675.335069 0.0123 MDMin: 21 16:20:35 -1675.335455 0.0112 MDMin: 22 16:20:35 -1675.335762 0.0151 MDMin: 23 16:20:36 -1675.335939 0.0097 MDMin: 24 16:20:36 -1675.336066 0.0081 MDMin: 25 16:20:36 -1675.336223 0.0074 MDMin: 26 16:20:36 -1675.336403 0.0068 MDMin: 27 16:20:36 -1675.336585 0.0064 MDMin: 28 16:20:36 -1675.336747 0.0091 MDMin: 29 16:20:37 -1675.336809 0.0051 MDMin: 30 16:20:37 -1675.336863 0.0045 MDMin: 31 16:20:37 -1675.336929 0.0042 MDMin: 32 16:20:37 -1675.337010 0.0038 MDMin: 33 16:20:37 -1675.337092 0.0048 MDMin: 34 16:20:37 -1675.337169 0.0071 MDMin: 35 16:20:38 -1675.337207 0.0044 MDMin: 36 16:20:38 -1675.337225 0.0025 MDMin: 37 16:20:38 -1675.337252 0.0024 MDMin: 38 16:20:38 -1675.337286 0.0022 MDMin: 39 16:20:38 -1675.337324 0.0031 MDMin: 40 16:20:38 -1675.337359 0.0065 MDMin: 41 16:20:39 -1675.337383 0.0080 MDMin: 42 16:20:39 -1675.337388 0.0033 MDMin: 43 16:20:39 -1675.337399 0.0016 MDMin: 44 16:20:39 -1675.337413 0.0014 MDMin: 45 16:20:39 -1675.337429 0.0014 MDMin: 46 16:20:40 -1675.337446 0.0026 MDMin: 47 16:20:40 -1675.337460 0.0035 MDMin: 48 16:20:40 -1675.337466 0.0011 MDMin: 49 16:20:40 -1675.337474 0.0010 Optimization terminated successfully. Current function value: 1675.332036 Iterations: 15 Function evaluations: 30 Formation Energy: 0.694115298449 Migration Energy: 0.613848824577 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:20:43 -2897.678402 1.6231 MDMin: 1 16:20:44 -2897.871053 1.2797 MDMin: 2 16:20:44 -2898.177059 0.5325 MDMin: 3 16:20:44 -2898.298196 0.1630 MDMin: 4 16:20:44 -2898.327895 0.1235 MDMin: 5 16:20:45 -2898.344388 0.0947 MDMin: 6 16:20:45 -2898.354803 0.0779 MDMin: 7 16:20:45 -2898.360317 0.0682 MDMin: 8 16:20:45 -2898.364660 0.0591 MDMin: 9 16:20:46 -2898.366850 0.0534 MDMin: 10 16:20:46 -2898.368618 0.0471 MDMin: 11 16:20:46 -2898.370119 0.0610 MDMin: 12 16:20:47 -2898.371149 0.0506 MDMin: 13 16:20:47 -2898.371887 0.0260 MDMin: 14 16:20:47 -2898.372644 0.0233 MDMin: 15 16:20:47 -2898.373459 0.0206 MDMin: 16 16:20:48 -2898.374241 0.0263 MDMin: 17 16:20:48 -2898.374825 0.0284 MDMin: 18 16:20:48 -2898.375175 0.0153 MDMin: 19 16:20:49 -2898.375523 0.0135 MDMin: 20 16:20:49 -2898.375922 0.0125 MDMin: 21 16:20:49 -2898.376345 0.0113 MDMin: 22 16:20:50 -2898.376695 0.0153 MDMin: 23 16:20:50 -2898.376915 0.0112 MDMin: 24 16:20:50 -2898.377062 0.0083 MDMin: 25 16:20:50 -2898.377243 0.0076 MDMin: 26 16:20:51 -2898.377456 0.0070 MDMin: 27 16:20:51 -2898.377675 0.0066 MDMin: 28 16:20:51 -2898.377881 0.0093 MDMin: 29 16:20:52 -2898.377976 0.0061 MDMin: 30 16:20:52 -2898.378039 0.0048 MDMin: 31 16:20:52 -2898.378122 0.0045 MDMin: 32 16:20:52 -2898.378227 0.0041 MDMin: 33 16:20:53 -2898.378343 0.0044 MDMin: 34 16:20:53 -2898.378463 0.0070 MDMin: 35 16:20:53 -2898.378545 0.0117 MDMin: 36 16:20:54 -2898.378581 0.0044 MDMin: 37 16:20:54 -2898.378625 0.0026 MDMin: 38 16:20:54 -2898.378671 0.0029 MDMin: 39 16:20:54 -2898.378723 0.0030 MDMin: 40 16:20:55 -2898.378777 0.0051 MDMin: 41 16:20:55 -2898.378811 0.0057 MDMin: 42 16:20:55 -2898.378827 0.0017 MDMin: 43 16:20:55 -2898.378847 0.0028 MDMin: 44 16:20:56 -2898.378874 0.0024 MDMin: 45 16:20:56 -2898.378906 0.0020 MDMin: 46 16:20:56 -2898.378936 0.0036 MDMin: 47 16:20:57 -2898.378959 0.0050 MDMin: 48 16:20:57 -2898.378968 0.0015 MDMin: 49 16:20:57 -2898.378981 0.0013 MDMin: 50 16:20:57 -2898.378997 0.0023 MDMin: 51 16:20:58 -2898.379017 0.0029 MDMin: 52 16:20:58 -2898.379039 0.0031 MDMin: 53 16:20:58 -2898.379055 0.0048 MDMin: 54 16:20:58 -2898.379068 0.0038 MDMin: 55 16:20:59 -2898.379074 0.0016 MDMin: 56 16:20:59 -2898.379082 0.0018 MDMin: 57 16:20:59 -2898.379091 0.0022 MDMin: 58 16:21:00 -2898.379102 0.0027 MDMin: 59 16:21:00 -2898.379113 0.0030 MDMin: 60 16:21:00 -2898.379122 0.0025 MDMin: 61 16:21:00 -2898.379129 0.0020 MDMin: 62 16:21:01 -2898.379136 0.0019 MDMin: 63 16:21:01 -2898.379142 0.0020 MDMin: 64 16:21:01 -2898.379149 0.0022 MDMin: 65 16:21:02 -2898.379155 0.0022 MDMin: 66 16:21:02 -2898.379161 0.0011 MDMin: 67 16:21:02 -2898.379167 0.0019 MDMin: 68 16:21:02 -2898.379173 0.0020 MDMin: 69 16:21:03 -2898.379178 0.0014 MDMin: 70 16:21:03 -2898.379181 0.0020 MDMin: 71 16:21:03 -2898.379187 0.0019 MDMin: 72 16:21:03 -2898.379192 0.0018 MDMin: 73 16:21:04 -2898.379195 0.0017 MDMin: 74 16:21:04 -2898.379199 0.0009 Optimization terminated successfully. Current function value: 2898.373663 Iterations: 15 Function evaluations: 30 Formation Energy: 0.693745091715 Migration Energy: 0.612592780897 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.616983652388285, 0.6950858841228182] [5, 0.6138488245765075, 0.6941152984491055] [6, 0.6125927808971028, 0.6937450917148453] [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: [0.616983652388285, 0.6138488245765075] Fitting Results: (array([0.61055982, 0.41112496]), 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: [0.6138488245765075, 0.6125927808971028] Fitting Results: (array([0.61086745, 0.3726723 ]), 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: [0.616983652388285, 0.6138488245765075, 0.6125927808971028] Fitting Results: (array([0.61069512, 0.40134653]), array([5.1289076e-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: [0.6950858841228182, 0.6941152984491055] Fitting Results: (array([0.69309698, 0.12728992]), 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: [0.6941152984491055, 0.6937450917148453] Fitting Results: (array([0.69323657, 0.10984156]), 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: [0.6950858841228182, 0.6941152984491055, 0.6937450917148453] Fitting Results: (array([0.69315837, 0.12285284]), array([1.05604313e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6108674461726459, 0.00018290344097098514] Vacancy Formation Energy: [0.6932365659809716, 8.94076963478827e-05] FIRE Uncertainty: 4.33505351793e-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" 0.6108674461726459 "source-unit" "eV" "source-std-uncert-value" 0.00018290344097098514 } "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" 4.03208243847 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208243847 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208243847 "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" 0.6932365659809716 "source-unit" "eV" "source-std-uncert-value" 8.94076963478827e-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" 4.03208243847 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208243847 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208243847 "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" -13.440000004408803 "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" 4.03208243847 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03208243847 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03208243847 "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" ] } } ]