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_CubicNaturalSpline_Ercolessi_Adams_Al__MO_800509458712_001 fcc [4.0320827961] 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 18:06:42 -854.799695 1.6198 MDMin: 1 18:06:42 -854.991577 1.2776 MDMin: 2 18:06:42 -855.296668 0.5327 MDMin: 3 18:06:42 -855.417588 0.1621 MDMin: 4 18:06:43 -855.447084 0.1226 MDMin: 5 18:06:43 -855.463243 0.0939 MDMin: 6 18:06:43 -855.473171 0.0781 MDMin: 7 18:06:43 -855.478281 0.0671 MDMin: 8 18:06:43 -855.482330 0.0545 MDMin: 9 18:06:44 -855.484309 0.0515 MDMin: 10 18:06:44 -855.485927 0.0472 MDMin: 11 18:06:44 -855.487222 0.0607 MDMin: 12 18:06:44 -855.488044 0.0432 MDMin: 13 18:06:45 -855.488667 0.0256 MDMin: 14 18:06:45 -855.489323 0.0226 MDMin: 15 18:06:45 -855.490010 0.0202 MDMin: 16 18:06:45 -855.490623 0.0265 MDMin: 17 18:06:45 -855.491015 0.0230 MDMin: 18 18:06:46 -855.491248 0.0143 MDMin: 19 18:06:46 -855.491513 0.0130 MDMin: 20 18:06:46 -855.491817 0.0117 MDMin: 21 18:06:46 -855.492123 0.0105 MDMin: 22 18:06:46 -855.492349 0.0139 MDMin: 23 18:06:47 -855.492434 0.0082 MDMin: 24 18:06:47 -855.492533 0.0076 MDMin: 25 18:06:47 -855.492651 0.0068 MDMin: 26 18:06:47 -855.492774 0.0060 MDMin: 27 18:06:47 -855.492900 0.0057 MDMin: 28 18:06:48 -855.492963 0.0060 MDMin: 29 18:06:48 -855.492980 0.0045 MDMin: 30 18:06:48 -855.493012 0.0044 MDMin: 31 18:06:48 -855.493052 0.0038 MDMin: 32 18:06:48 -855.493097 0.0036 MDMin: 33 18:06:49 -855.493140 0.0044 MDMin: 34 18:06:49 -855.493170 0.0042 MDMin: 35 18:06:49 -855.493184 0.0027 MDMin: 36 18:06:49 -855.493200 0.0027 MDMin: 37 18:06:49 -855.493218 0.0026 MDMin: 38 18:06:50 -855.493242 0.0023 MDMin: 39 18:06:50 -855.493262 0.0038 MDMin: 40 18:06:50 -855.493275 0.0036 MDMin: 41 18:06:50 -855.493279 0.0018 MDMin: 42 18:06:50 -855.493287 0.0016 MDMin: 43 18:06:50 -855.493297 0.0013 MDMin: 44 18:06:51 -855.493307 0.0023 MDMin: 45 18:06:51 -855.493318 0.0028 MDMin: 46 18:06:51 -855.493325 0.0014 MDMin: 47 18:06:51 -855.493331 0.0012 MDMin: 48 18:06:51 -855.493337 0.0010 Optimization terminated successfully. Current function value: 855.487923 Iterations: 15 Function evaluations: 30 Formation Energy: 0.695086987987 Migration Energy: 0.616989868564 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:06:55 -1674.639200 1.6215 MDMin: 1 18:06:55 -1674.831481 1.2786 MDMin: 2 18:06:56 -1675.137047 0.5325 MDMin: 3 18:06:56 -1675.258134 0.1629 MDMin: 4 18:06:56 -1675.287815 0.1233 MDMin: 5 18:06:56 -1675.304241 0.0945 MDMin: 6 18:06:56 -1675.314552 0.0780 MDMin: 7 18:06:57 -1675.319989 0.0677 MDMin: 8 18:06:57 -1675.324270 0.0583 MDMin: 9 18:06:58 -1675.326421 0.0532 MDMin: 10 18:06:58 -1675.328148 0.0471 MDMin: 11 18:06:58 -1675.329592 0.0604 MDMin: 12 18:06:59 -1675.330569 0.0484 MDMin: 13 18:06:59 -1675.331280 0.0260 MDMin: 14 18:07:00 -1675.332012 0.0232 MDMin: 15 18:07:00 -1675.332791 0.0206 MDMin: 16 18:07:00 -1675.333525 0.0264 MDMin: 17 18:07:01 -1675.334054 0.0271 MDMin: 18 18:07:01 -1675.334371 0.0151 MDMin: 19 18:07:02 -1675.334696 0.0134 MDMin: 20 18:07:02 -1675.335068 0.0124 MDMin: 21 18:07:02 -1675.335453 0.0112 MDMin: 22 18:07:03 -1675.335758 0.0150 MDMin: 23 18:07:03 -1675.335933 0.0094 MDMin: 24 18:07:04 -1675.336063 0.0081 MDMin: 25 18:07:04 -1675.336221 0.0075 MDMin: 26 18:07:04 -1675.336401 0.0068 MDMin: 27 18:07:05 -1675.336583 0.0064 MDMin: 28 18:07:05 -1675.336741 0.0091 MDMin: 29 18:07:05 -1675.336801 0.0050 MDMin: 30 18:07:06 -1675.336860 0.0045 MDMin: 31 18:07:06 -1675.336929 0.0042 MDMin: 32 18:07:06 -1675.337012 0.0038 MDMin: 33 18:07:06 -1675.337098 0.0050 MDMin: 34 18:07:06 -1675.337162 0.0071 MDMin: 35 18:07:07 -1675.337193 0.0029 MDMin: 36 18:07:07 -1675.337222 0.0027 MDMin: 37 18:07:07 -1675.337256 0.0029 MDMin: 38 18:07:08 -1675.337291 0.0034 MDMin: 39 18:07:08 -1675.337327 0.0065 MDMin: 40 18:07:08 -1675.337345 0.0043 MDMin: 41 18:07:09 -1675.337357 0.0018 MDMin: 42 18:07:09 -1675.337372 0.0017 MDMin: 43 18:07:09 -1675.337392 0.0015 MDMin: 44 18:07:10 -1675.337414 0.0028 MDMin: 45 18:07:10 -1675.337437 0.0035 MDMin: 46 18:07:11 -1675.337453 0.0034 MDMin: 47 18:07:11 -1675.337458 0.0014 MDMin: 48 18:07:11 -1675.337467 0.0012 MDMin: 49 18:07:12 -1675.337478 0.0010 MDMin: 50 18:07:12 -1675.337491 0.0024 MDMin: 51 18:07:12 -1675.337505 0.0033 MDMin: 52 18:07:13 -1675.337517 0.0018 MDMin: 53 18:07:13 -1675.337523 0.0011 MDMin: 54 18:07:13 -1675.337528 0.0009 Optimization terminated successfully. Current function value: 1675.332071 Iterations: 15 Function evaluations: 30 Formation Energy: 0.694116363938 Migration Energy: 0.613813417884 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:07:17 -2897.678402 1.6231 MDMin: 1 18:07:18 -2897.871055 1.2797 MDMin: 2 18:07:18 -2898.177065 0.5325 MDMin: 3 18:07:19 -2898.298195 0.1631 MDMin: 4 18:07:19 -2898.327891 0.1234 MDMin: 5 18:07:20 -2898.344379 0.0947 MDMin: 6 18:07:20 -2898.354790 0.0779 MDMin: 7 18:07:21 -2898.360307 0.0682 MDMin: 8 18:07:21 -2898.364653 0.0592 MDMin: 9 18:07:21 -2898.366850 0.0535 MDMin: 10 18:07:22 -2898.368617 0.0470 MDMin: 11 18:07:22 -2898.370113 0.0606 MDMin: 12 18:07:23 -2898.371143 0.0501 MDMin: 13 18:07:23 -2898.371886 0.0260 MDMin: 14 18:07:24 -2898.372645 0.0233 MDMin: 15 18:07:24 -2898.373459 0.0207 MDMin: 16 18:07:25 -2898.374238 0.0263 MDMin: 17 18:07:25 -2898.374818 0.0280 MDMin: 18 18:07:26 -2898.375170 0.0153 MDMin: 19 18:07:26 -2898.375520 0.0135 MDMin: 20 18:07:27 -2898.375920 0.0125 MDMin: 21 18:07:27 -2898.376341 0.0113 MDMin: 22 18:07:27 -2898.376689 0.0152 MDMin: 23 18:07:28 -2898.376907 0.0110 MDMin: 24 18:07:28 -2898.377057 0.0083 MDMin: 25 18:07:29 -2898.377240 0.0076 MDMin: 26 18:07:29 -2898.377453 0.0070 MDMin: 27 18:07:30 -2898.377672 0.0066 MDMin: 28 18:07:30 -2898.377873 0.0093 MDMin: 29 18:07:31 -2898.377965 0.0059 MDMin: 30 18:07:31 -2898.378032 0.0049 MDMin: 31 18:07:32 -2898.378117 0.0045 MDMin: 32 18:07:33 -2898.378224 0.0042 MDMin: 33 18:07:33 -2898.378341 0.0045 MDMin: 34 18:07:34 -2898.378456 0.0067 MDMin: 35 18:07:34 -2898.378528 0.0075 MDMin: 36 18:07:35 -2898.378555 0.0032 MDMin: 37 18:07:35 -2898.378596 0.0029 MDMin: 38 18:07:36 -2898.378642 0.0027 MDMin: 39 18:07:36 -2898.378700 0.0027 MDMin: 40 18:07:36 -2898.378756 0.0056 MDMin: 41 18:07:37 -2898.378795 0.0087 MDMin: 42 18:07:37 -2898.378810 0.0020 MDMin: 43 18:07:38 -2898.378833 0.0018 MDMin: 44 18:07:39 -2898.378861 0.0016 MDMin: 45 18:07:39 -2898.378893 0.0027 MDMin: 46 18:07:40 -2898.378926 0.0038 MDMin: 47 18:07:41 -2898.378951 0.0049 MDMin: 48 18:07:41 -2898.378960 0.0014 MDMin: 49 18:07:42 -2898.378973 0.0012 MDMin: 50 18:07:43 -2898.378990 0.0025 MDMin: 51 18:07:43 -2898.379011 0.0030 MDMin: 52 18:07:44 -2898.379033 0.0031 MDMin: 53 18:07:44 -2898.379049 0.0044 MDMin: 54 18:07:45 -2898.379061 0.0025 MDMin: 55 18:07:45 -2898.379068 0.0011 MDMin: 56 18:07:46 -2898.379076 0.0021 MDMin: 57 18:07:46 -2898.379088 0.0023 MDMin: 58 18:07:47 -2898.379098 0.0028 MDMin: 59 18:07:48 -2898.379109 0.0025 MDMin: 60 18:07:48 -2898.379115 0.0019 MDMin: 61 18:07:49 -2898.379122 0.0018 MDMin: 62 18:07:49 -2898.379128 0.0020 MDMin: 63 18:07:50 -2898.379136 0.0022 MDMin: 64 18:07:50 -2898.379142 0.0023 MDMin: 65 18:07:51 -2898.379150 0.0011 MDMin: 66 18:07:51 -2898.379155 0.0019 MDMin: 67 18:07:52 -2898.379162 0.0020 MDMin: 68 18:07:52 -2898.379167 0.0018 MDMin: 69 18:07:52 -2898.379171 0.0017 MDMin: 70 18:07:53 -2898.379176 0.0010 Optimization terminated successfully. Current function value: 2898.373654 Iterations: 15 Function evaluations: 30 Formation Energy: 0.693746064278 Migration Energy: 0.612601180933 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6169898685637918, 0.695086987987338] [5, 0.6138134178843302, 0.6941163639380648] [6, 0.6126011809328702, 0.6937460642780025] [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: [0.6169898685637918, 0.6138134178843302] Fitting Results: (array([0.61048075, 0.4165837 ]), 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: [0.6138134178843302, 0.6126011809328702] Fitting Results: (array([0.61093602, 0.3596747 ]), 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: [0.6169898685637918, 0.6138134178843302, 0.6126011809328702] Fitting Results: (array([0.61068098, 0.40211186]), array([1.12339886e-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: [0.695086987987338, 0.6941163639380648] Fitting Results: (array([0.693098 , 0.12729496]), 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: [0.6941163639380648, 0.6937460642780025] Fitting Results: (array([0.69323741, 0.10986913]), 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: [0.695086987987338, 0.6941163639380648, 0.6937460642780025] Fitting Results: (array([0.69315932, 0.12286361]), array([1.05331665e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6109360202852605, 0.0002622965108278747] Vacancy Formation Energy: [0.693237410898796, 8.931237522049256e-05] FIRE Uncertainty: 4.33361205978e-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" 0.6109360202852605 "source-unit" "eV" "source-std-uncert-value" 0.0002622965108278747 } "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" 4.0320827961 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320827961 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320827961 "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" 0.693237410898796 "source-unit" "eV" "source-std-uncert-value" 8.931237522049256e-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" 4.0320827961 "source-unit" "angstrom" } "host-b" { "source-value" 4.0320827961 "source-unit" "angstrom" } "host-c" { "source-value" 4.0320827961 "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" -13.440000004344153 "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" 4.0320827961 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0320827961 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0320827961 "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" ] } } ]