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_Mishin_NiAl__MO_101214310689_004 fcc [4.04999986291] 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 06:31:01 -855.075406 0.8357 MDMin: 1 06:31:01 -855.133790 0.7403 MDMin: 2 06:31:01 -855.260073 0.4862 MDMin: 3 06:31:02 -855.363517 0.1950 MDMin: 4 06:31:02 -855.415551 0.0749 MDMin: 5 06:31:02 -855.433879 0.0432 MDMin: 6 06:31:02 -855.436794 0.0476 MDMin: 7 06:31:02 -855.437988 0.0400 MDMin: 8 06:31:02 -855.440027 0.0290 MDMin: 9 06:31:03 -855.441419 0.0246 MDMin: 10 06:31:03 -855.442719 0.0205 MDMin: 11 06:31:03 -855.443978 0.0164 MDMin: 12 06:31:03 -855.444963 0.0121 MDMin: 13 06:31:03 -855.445389 0.0201 MDMin: 14 06:31:03 -855.445718 0.0106 MDMin: 15 06:31:03 -855.445961 0.0086 MDMin: 16 06:31:03 -855.446140 0.0080 MDMin: 17 06:31:03 -855.446322 0.0087 MDMin: 18 06:31:04 -855.446468 0.0120 MDMin: 19 06:31:04 -855.446521 0.0064 MDMin: 20 06:31:04 -855.446569 0.0054 MDMin: 21 06:31:04 -855.446632 0.0049 MDMin: 22 06:31:04 -855.446704 0.0046 MDMin: 23 06:31:04 -855.446770 0.0046 MDMin: 24 06:31:04 -855.446805 0.0046 MDMin: 25 06:31:04 -855.446819 0.0034 MDMin: 26 06:31:05 -855.446844 0.0032 MDMin: 27 06:31:05 -855.446876 0.0030 MDMin: 28 06:31:05 -855.446903 0.0026 MDMin: 29 06:31:05 -855.446933 0.0030 MDMin: 30 06:31:05 -855.446943 0.0021 MDMin: 31 06:31:05 -855.446953 0.0020 MDMin: 32 06:31:05 -855.446966 0.0022 MDMin: 33 06:31:05 -855.446977 0.0018 MDMin: 34 06:31:06 -855.446994 0.0015 MDMin: 35 06:31:06 -855.447004 0.0018 MDMin: 36 06:31:06 -855.447007 0.0013 MDMin: 37 06:31:06 -855.447011 0.0017 MDMin: 38 06:31:06 -855.447017 0.0013 MDMin: 39 06:31:06 -855.447024 0.0015 MDMin: 40 06:31:06 -855.447028 0.0012 MDMin: 41 06:31:07 -855.447033 0.0011 MDMin: 42 06:31:07 -855.447036 0.0013 MDMin: 43 06:31:07 -855.447039 0.0011 MDMin: 44 06:31:07 -855.447043 0.0012 MDMin: 45 06:31:07 -855.447046 0.0010 MDMin: 46 06:31:07 -855.447050 0.0011 MDMin: 47 06:31:07 -855.447052 0.0009 Optimization terminated successfully. Current function value: 855.443399 Iterations: 15 Function evaluations: 30 Formation Energy: 0.709648977107 Migration Energy: 0.646957886118 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 06:31:10 -1674.914628 0.8366 MDMin: 1 06:31:10 -1674.973120 0.7410 MDMin: 2 06:31:11 -1675.099591 0.4865 MDMin: 3 06:31:11 -1675.203222 0.1951 MDMin: 4 06:31:11 -1675.255394 0.0750 MDMin: 5 06:31:11 -1675.274009 0.0442 MDMin: 6 06:31:11 -1675.276981 0.0485 MDMin: 7 06:31:12 -1675.278260 0.0408 MDMin: 8 06:31:12 -1675.280471 0.0290 MDMin: 9 06:31:12 -1675.281966 0.0248 MDMin: 10 06:31:12 -1675.283379 0.0206 MDMin: 11 06:31:12 -1675.284767 0.0167 MDMin: 12 06:31:12 -1675.285965 0.0124 MDMin: 13 06:31:13 -1675.286636 0.0227 MDMin: 14 06:31:13 -1675.287094 0.0101 MDMin: 15 06:31:13 -1675.287344 0.0087 MDMin: 16 06:31:13 -1675.287599 0.0093 MDMin: 17 06:31:13 -1675.287812 0.0119 MDMin: 18 06:31:14 -1675.287961 0.0095 MDMin: 19 06:31:14 -1675.288053 0.0061 MDMin: 20 06:31:14 -1675.288165 0.0056 MDMin: 21 06:31:14 -1675.288291 0.0052 MDMin: 22 06:31:14 -1675.288421 0.0052 MDMin: 23 06:31:15 -1675.288526 0.0054 MDMin: 24 06:31:15 -1675.288570 0.0040 MDMin: 25 06:31:15 -1675.288621 0.0038 MDMin: 26 06:31:15 -1675.288685 0.0035 MDMin: 27 06:31:15 -1675.288763 0.0033 MDMin: 28 06:31:16 -1675.288828 0.0034 MDMin: 29 06:31:16 -1675.288865 0.0030 MDMin: 30 06:31:16 -1675.288881 0.0025 MDMin: 31 06:31:16 -1675.288908 0.0023 MDMin: 32 06:31:16 -1675.288938 0.0024 MDMin: 33 06:31:17 -1675.288975 0.0021 MDMin: 34 06:31:17 -1675.289013 0.0021 MDMin: 35 06:31:17 -1675.289036 0.0022 MDMin: 36 06:31:17 -1675.289041 0.0017 MDMin: 37 06:31:17 -1675.289052 0.0017 MDMin: 38 06:31:18 -1675.289063 0.0016 MDMin: 39 06:31:18 -1675.289077 0.0016 MDMin: 40 06:31:18 -1675.289091 0.0015 MDMin: 41 06:31:18 -1675.289104 0.0014 MDMin: 42 06:31:18 -1675.289110 0.0013 MDMin: 43 06:31:19 -1675.289116 0.0013 MDMin: 44 06:31:19 -1675.289123 0.0013 MDMin: 45 06:31:19 -1675.289132 0.0013 MDMin: 46 06:31:19 -1675.289141 0.0013 MDMin: 47 06:31:20 -1675.289146 0.0011 MDMin: 48 06:31:20 -1675.289150 0.0010 MDMin: 49 06:31:20 -1675.289153 0.0011 MDMin: 50 06:31:20 -1675.289158 0.0010 MDMin: 51 06:31:20 -1675.289164 0.0012 MDMin: 52 06:31:21 -1675.289169 0.0013 MDMin: 53 06:31:21 -1675.289173 0.0008 Optimization terminated successfully. Current function value: 1675.285510 Iterations: 15 Function evaluations: 30 Formation Energy: 0.70881590429 Migration Energy: 0.645685256138 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 06:31:24 -2897.954499 0.8367 MDMin: 1 06:31:25 -2898.013025 0.7410 MDMin: 2 06:31:25 -2898.139551 0.4864 MDMin: 3 06:31:25 -2898.243171 0.1949 MDMin: 4 06:31:26 -2898.295346 0.0750 MDMin: 5 06:31:26 -2898.314003 0.0444 MDMin: 6 06:31:26 -2898.317004 0.0489 MDMin: 7 06:31:27 -2898.318311 0.0412 MDMin: 8 06:31:27 -2898.320562 0.0290 MDMin: 9 06:31:27 -2898.322093 0.0248 MDMin: 10 06:31:28 -2898.323550 0.0206 MDMin: 11 06:31:28 -2898.325004 0.0168 MDMin: 12 06:31:28 -2898.326266 0.0125 MDMin: 13 06:31:29 -2898.327047 0.0235 MDMin: 14 06:31:29 -2898.327531 0.0125 MDMin: 15 06:31:29 -2898.327767 0.0089 MDMin: 16 06:31:30 -2898.328025 0.0089 MDMin: 17 06:31:30 -2898.328283 0.0108 MDMin: 18 06:31:30 -2898.328473 0.0118 MDMin: 19 06:31:31 -2898.328603 0.0070 MDMin: 20 06:31:31 -2898.328727 0.0061 MDMin: 21 06:31:31 -2898.328871 0.0058 MDMin: 22 06:31:32 -2898.329019 0.0055 MDMin: 23 06:31:32 -2898.329149 0.0055 MDMin: 24 06:31:32 -2898.329235 0.0050 MDMin: 25 06:31:33 -2898.329300 0.0044 MDMin: 26 06:31:33 -2898.329376 0.0041 MDMin: 27 06:31:33 -2898.329461 0.0039 MDMin: 28 06:31:34 -2898.329557 0.0037 MDMin: 29 06:31:34 -2898.329627 0.0039 MDMin: 30 06:31:34 -2898.329661 0.0031 MDMin: 31 06:31:35 -2898.329702 0.0029 MDMin: 32 06:31:35 -2898.329749 0.0027 MDMin: 33 06:31:35 -2898.329810 0.0026 MDMin: 34 06:31:36 -2898.329863 0.0026 MDMin: 35 06:31:36 -2898.329896 0.0025 MDMin: 36 06:31:36 -2898.329912 0.0020 MDMin: 37 06:31:37 -2898.329934 0.0019 MDMin: 38 06:31:37 -2898.329966 0.0019 MDMin: 39 06:31:37 -2898.329999 0.0017 MDMin: 40 06:31:38 -2898.330041 0.0020 MDMin: 41 06:31:38 -2898.330076 0.0030 MDMin: 42 06:31:38 -2898.330105 0.0050 MDMin: 43 06:31:39 -2898.330112 0.0030 MDMin: 44 06:31:39 -2898.330123 0.0011 MDMin: 45 06:31:39 -2898.330132 0.0014 MDMin: 46 06:31:39 -2898.330142 0.0011 MDMin: 47 06:31:40 -2898.330155 0.0013 MDMin: 48 06:31:40 -2898.330165 0.0019 MDMin: 49 06:31:40 -2898.330173 0.0015 MDMin: 50 06:31:41 -2898.330178 0.0012 MDMin: 51 06:31:41 -2898.330183 0.0010 Optimization terminated successfully. Current function value: 2898.326518 Iterations: 15 Function evaluations: 30 Formation Energy: 0.708459684892 Migration Energy: 0.645041792221 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6469578861176615, 0.7096489771067809] [5, 0.6456852561384494, 0.708815904290077] [6, 0.6450417922205816, 0.7084596848917499] [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: [0.6469578861176615, 0.6456852561384494] Fitting Results: (array([0.64435004, 0.16690229]), 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: [0.6456852561384494, 0.6450417922205816] Fitting Results: (array([0.64415791, 0.19091787]), 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: [0.6469578861176615, 0.6456852561384494, 0.6450417922205816] Fitting Results: (array([0.64426554, 0.1730094 ]), array([2.00058982e-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: [0.7096489771067809, 0.708815904290077] Fitting Results: (array([0.70794186, 0.10925545]), 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: [0.708815904290077, 0.7084596848917499] Fitting Results: (array([0.70797037, 0.10569147]), 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: [0.7096489771067809, 0.708815904290077, 0.7084596848917499] Fitting Results: (array([0.7079544 , 0.10834914]), array([4.40598512e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6441579132125214, 0.00011295165585133268] Vacancy Formation Energy: [0.7079703725314106, 2.9028176721293307e-05] FIRE Uncertainty: 2.42390066205e-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" 0.6441579132125214 "source-unit" "eV" "source-std-uncert-value" 0.00011295165585133268 } "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" 4.04999986291 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999986291 "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" 0.7079703725314106 "source-unit" "eV" "source-std-uncert-value" 2.9028176721293307e-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" 4.04999986291 "source-unit" "angstrom" } "host-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "host-c" { "source-value" 4.04999986291 "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" -13.440000090339273 "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" 4.04999986291 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04999986291 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04999986291 "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" ] } } ]