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_Angelo_Moody_NiAlH__MO_418978237058_004 fcc [4.0500000715299995] 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 19:28:52 -855.571673 1.3238 MDMin: 1 19:28:52 -855.704338 1.0878 MDMin: 2 19:28:52 -855.940087 0.5444 MDMin: 3 19:28:52 -856.054248 0.1055 MDMin: 4 19:28:52 -856.079677 0.0796 MDMin: 5 19:28:52 -856.085941 0.0392 MDMin: 6 19:28:53 -856.088551 0.0199 MDMin: 7 19:28:53 -856.090194 0.0150 MDMin: 8 19:28:53 -856.091629 0.0126 MDMin: 9 19:28:53 -856.092724 0.0093 MDMin: 10 19:28:53 -856.093184 0.0133 MDMin: 11 19:28:53 -856.093471 0.0072 MDMin: 12 19:28:53 -856.093527 0.0062 MDMin: 13 19:28:53 -856.093640 0.0056 MDMin: 14 19:28:53 -856.093724 0.0054 MDMin: 15 19:28:53 -856.093796 0.0049 MDMin: 16 19:28:53 -856.093874 0.0043 MDMin: 17 19:28:54 -856.093950 0.0037 MDMin: 18 19:28:54 -856.094018 0.0029 MDMin: 19 19:28:54 -856.094071 0.0022 MDMin: 20 19:28:54 -856.094099 0.0031 MDMin: 21 19:28:54 -856.094105 0.0017 MDMin: 22 19:28:54 -856.094110 0.0013 MDMin: 23 19:28:54 -856.094114 0.0012 MDMin: 24 19:28:54 -856.094119 0.0011 MDMin: 25 19:28:54 -856.094123 0.0009 Optimization terminated successfully. Current function value: 856.093596 Iterations: 15 Function evaluations: 30 Formation Energy: 0.525860665632 Migration Energy: 0.180542403334 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 19:28:56 -1675.411121 1.3254 MDMin: 1 19:28:57 -1675.544095 1.0888 MDMin: 2 19:28:57 -1675.780198 0.5441 MDMin: 3 19:28:57 -1675.894255 0.1057 MDMin: 4 19:28:57 -1675.919645 0.0802 MDMin: 5 19:28:57 -1675.926053 0.0396 MDMin: 6 19:28:58 -1675.928762 0.0210 MDMin: 7 19:28:58 -1675.930490 0.0152 MDMin: 8 19:28:58 -1675.932009 0.0126 MDMin: 9 19:28:58 -1675.933198 0.0096 MDMin: 10 19:28:58 -1675.933799 0.0161 MDMin: 11 19:28:59 -1675.933990 0.0145 MDMin: 12 19:28:59 -1675.934102 0.0121 MDMin: 13 19:28:59 -1675.934311 0.0062 MDMin: 14 19:28:59 -1675.934448 0.0055 MDMin: 15 19:28:59 -1675.934551 0.0051 MDMin: 16 19:28:59 -1675.934663 0.0045 MDMin: 17 19:29:00 -1675.934778 0.0039 MDMin: 18 19:29:00 -1675.934888 0.0032 MDMin: 19 19:29:00 -1675.934984 0.0025 MDMin: 20 19:29:00 -1675.935052 0.0050 MDMin: 21 19:29:00 -1675.935067 0.0018 MDMin: 22 19:29:01 -1675.935078 0.0016 MDMin: 23 19:29:01 -1675.935091 0.0015 MDMin: 24 19:29:01 -1675.935106 0.0013 MDMin: 25 19:29:01 -1675.935121 0.0012 MDMin: 26 19:29:01 -1675.935135 0.0011 MDMin: 27 19:29:02 -1675.935146 0.0016 MDMin: 28 19:29:02 -1675.935149 0.0008 Optimization terminated successfully. Current function value: 1675.934617 Iterations: 15 Function evaluations: 30 Formation Energy: 0.525172396399 Migration Energy: 0.180209505252 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 19:29:05 -2898.450866 1.3262 MDMin: 1 19:29:05 -2898.583976 1.0893 MDMin: 2 19:29:06 -2898.820239 0.5441 MDMin: 3 19:29:06 -2898.934264 0.1057 MDMin: 4 19:29:06 -2898.959606 0.0805 MDMin: 5 19:29:06 -2898.966033 0.0396 MDMin: 6 19:29:07 -2898.968763 0.0211 MDMin: 7 19:29:07 -2898.970515 0.0153 MDMin: 8 19:29:07 -2898.972063 0.0126 MDMin: 9 19:29:07 -2898.973283 0.0097 MDMin: 10 19:29:08 -2898.973909 0.0161 MDMin: 11 19:29:08 -2898.974154 0.0130 MDMin: 12 19:29:08 -2898.974263 0.0109 MDMin: 13 19:29:09 -2898.974468 0.0060 MDMin: 14 19:29:09 -2898.974612 0.0057 MDMin: 15 19:29:09 -2898.974730 0.0052 MDMin: 16 19:29:09 -2898.974862 0.0047 MDMin: 17 19:29:10 -2898.975000 0.0040 MDMin: 18 19:29:10 -2898.975136 0.0034 MDMin: 19 19:29:10 -2898.975263 0.0027 MDMin: 20 19:29:11 -2898.975368 0.0033 MDMin: 21 19:29:11 -2898.975411 0.0053 MDMin: 22 19:29:11 -2898.975415 0.0042 MDMin: 23 19:29:11 -2898.975425 0.0018 MDMin: 24 19:29:12 -2898.975442 0.0016 MDMin: 25 19:29:12 -2898.975459 0.0015 MDMin: 26 19:29:12 -2898.975478 0.0014 MDMin: 27 19:29:12 -2898.975499 0.0013 MDMin: 28 19:29:13 -2898.975521 0.0011 MDMin: 29 19:29:13 -2898.975537 0.0012 MDMin: 30 19:29:13 -2898.975546 0.0010 Optimization terminated successfully. Current function value: 2898.975011 Iterations: 15 Function evaluations: 30 Formation Energy: 0.524915844448 Migration Energy: 0.180070331992 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.18054240333424332, 0.5258606656323082] [5, 0.1802095052516961, 0.5251723963990571] [6, 0.18007033199228317, 0.5249158444476052] [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: [0.18054240333424332, 0.1802095052516961] Fitting Results: (array([0.17986024, 0.04365876]), 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: [0.1802095052516961, 0.18007033199228317] Fitting Results: (array([0.17987916, 0.04129316]), 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: [0.18054240333424332, 0.1802095052516961, 0.18007033199228317] Fitting Results: (array([0.17986856, 0.0430572 ]), array([1.94113068e-11]), 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: [0.5258606656323082, 0.5251723963990571] Fitting Results: (array([0.52445028, 0.09026482]), 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: [0.5251723963990571, 0.5249158444476052] Fitting Results: (array([0.52456344, 0.07611981]), 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: [0.5258606656323082, 0.5251723963990571, 0.5249158444476052] Fitting Results: (array([0.52450005, 0.08666777]), array([6.94030428e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.1798791599326501, 2.465099620695859e-05] Vacancy Formation Energy: [0.5245634379208857, 6.531566822385306e-05] FIRE Uncertainty: 1.57389672495e-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" 0.1798791599326501 "source-unit" "eV" "source-std-uncert-value" 2.465099620695859e-05 } "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" 4.0500000715299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0500000715299995 "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" 0.5245634379208857 "source-unit" "eV" "source-std-uncert-value" 6.531566822385306e-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" 4.0500000715299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0500000715299995 "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" -13.439999988289694 "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" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0500000715299995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0500000715299995 "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" ] } } ]