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: Mo EAM_Dynamo_Smirnova_UMoXe__MO_679329885632_004 bcc [3.1474145352800003] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:37:22 -1721.101722 0.8914 MDMin: 1 10:37:22 -1721.204447 0.6699 MDMin: 2 10:37:22 -1721.357571 0.3224 MDMin: 3 10:37:22 -1721.399771 0.1286 MDMin: 4 10:37:22 -1721.403602 0.0860 MDMin: 5 10:37:22 -1721.406191 0.0390 MDMin: 6 10:37:23 -1721.406730 0.0211 MDMin: 7 10:37:23 -1721.406974 0.0287 MDMin: 8 10:37:23 -1721.407104 0.0426 MDMin: 9 10:37:23 -1721.407145 0.0199 MDMin: 10 10:37:23 -1721.407177 0.0181 MDMin: 11 10:37:23 -1721.407212 0.0147 MDMin: 12 10:37:23 -1721.407238 0.0192 MDMin: 13 10:37:23 -1721.407252 0.0086 MDMin: 14 10:37:24 -1721.407264 0.0070 MDMin: 15 10:37:24 -1721.407279 0.0074 MDMin: 16 10:37:24 -1721.407290 0.0085 MDMin: 17 10:37:24 -1721.407296 0.0038 MDMin: 18 10:37:24 -1721.407305 0.0034 MDMin: 19 10:37:24 -1721.407316 0.0060 MDMin: 20 10:37:25 -1721.407320 0.0029 MDMin: 21 10:37:25 -1721.407322 0.0016 MDMin: 22 10:37:25 -1721.407329 0.0012 MDMin: 23 10:37:25 -1721.407340 0.0016 MDMin: 24 10:37:25 -1721.407347 0.0037 MDMin: 25 10:37:25 -1721.407348 0.0010 Optimization terminated successfully. Current function value: 1721.394405 Iterations: 16 Function evaluations: 32 Formation Energy: 2.61058150573 Migration Energy: 1.40838030999 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:37:30 -2982.248093 0.8920 MDMin: 1 10:37:30 -2982.351005 0.6704 MDMin: 2 10:37:30 -2982.504353 0.3227 MDMin: 3 10:37:30 -2982.546669 0.1289 MDMin: 4 10:37:31 -2982.550513 0.0865 MDMin: 5 10:37:31 -2982.553170 0.0395 MDMin: 6 10:37:31 -2982.553715 0.0203 MDMin: 7 10:37:32 -2982.554003 0.0258 MDMin: 8 10:37:32 -2982.554170 0.0396 MDMin: 9 10:37:32 -2982.554222 0.0179 MDMin: 10 10:37:32 -2982.554265 0.0158 MDMin: 11 10:37:33 -2982.554315 0.0131 MDMin: 12 10:37:33 -2982.554355 0.0167 MDMin: 13 10:37:33 -2982.554375 0.0075 MDMin: 14 10:37:33 -2982.554396 0.0061 MDMin: 15 10:37:34 -2982.554420 0.0068 MDMin: 16 10:37:34 -2982.554438 0.0077 MDMin: 17 10:37:34 -2982.554447 0.0032 MDMin: 18 10:37:34 -2982.554461 0.0035 MDMin: 19 10:37:35 -2982.554476 0.0061 MDMin: 20 10:37:35 -2982.554484 0.0050 MDMin: 21 10:37:35 -2982.554488 0.0016 MDMin: 22 10:37:35 -2982.554498 0.0014 MDMin: 23 10:37:36 -2982.554512 0.0021 MDMin: 24 10:37:36 -2982.554525 0.0043 MDMin: 25 10:37:36 -2982.554527 0.0014 MDMin: 26 10:37:36 -2982.554534 0.0025 MDMin: 27 10:37:37 -2982.554537 0.0008 Optimization terminated successfully. Current function value: 2982.541649 Iterations: 16 Function evaluations: 32 Formation Energy: 2.61005682409 Migration Energy: 1.40717476347 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:37:43 -4742.308816 0.8916 MDMin: 1 10:37:44 -4742.411810 0.6699 MDMin: 2 10:37:45 -4742.565258 0.3226 MDMin: 3 10:37:45 -4742.607496 0.1291 MDMin: 4 10:37:46 -4742.611357 0.0866 MDMin: 5 10:37:46 -4742.614038 0.0398 MDMin: 6 10:37:47 -4742.614588 0.0199 MDMin: 7 10:37:47 -4742.614890 0.0245 MDMin: 8 10:37:48 -4742.615069 0.0378 MDMin: 9 10:37:49 -4742.615125 0.0174 MDMin: 10 10:37:49 -4742.615172 0.0150 MDMin: 11 10:37:49 -4742.615229 0.0122 MDMin: 12 10:37:50 -4742.615276 0.0158 MDMin: 13 10:37:50 -4742.615300 0.0072 MDMin: 14 10:37:50 -4742.615324 0.0056 MDMin: 15 10:37:50 -4742.615354 0.0062 MDMin: 16 10:37:51 -4742.615378 0.0076 MDMin: 17 10:37:51 -4742.615390 0.0032 MDMin: 18 10:37:51 -4742.615406 0.0037 MDMin: 19 10:37:52 -4742.615425 0.0055 MDMin: 20 10:37:52 -4742.615437 0.0062 MDMin: 21 10:37:53 -4742.615444 0.0024 MDMin: 22 10:37:53 -4742.615455 0.0021 MDMin: 23 10:37:54 -4742.615470 0.0047 MDMin: 24 10:37:54 -4742.615480 0.0045 MDMin: 25 10:37:55 -4742.615483 0.0010 MDMin: 26 10:37:55 -4742.615493 0.0016 MDMin: 27 10:37:56 -4742.615505 0.0025 MDMin: 28 10:37:56 -4742.615513 0.0051 MDMin: 29 10:37:56 -4742.615515 0.0018 MDMin: 30 10:37:57 -4742.615522 0.0020 MDMin: 31 10:37:58 -4742.615526 0.0022 MDMin: 32 10:37:58 -4742.615529 0.0007 Optimization terminated successfully. Current function value: 4742.602659 Iterations: 15 Function evaluations: 30 Formation Energy: 2.60979393984 Migration Energy: 1.40664958605 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.408380309990207, 2.6105815057319433] [6, 1.4071747634734493, 2.6100568240904067] [7, 1.4066495860461146, 2.6097939398387098] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.408380309990207, 1.4071747634734493] Fitting Results: (array([1.40551879, 0.35768963]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4071747634734493, 1.4066495860461146] Fitting Results: (array([1.40575637, 0.3063728 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.408380309990207, 1.4071747634734493, 1.4066495860461146] Fitting Results: (array([1.4056253, 0.3427942]), array([2.18925506e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.6105815057319433, 2.6100568240904067] Fitting Results: (array([2.60933611, 0.15567477]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6100568240904067, 2.6097939398387098] Fitting Results: (array([2.60934683, 0.15335881]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.6105815057319433, 2.6100568240904067, 2.6097939398387098] Fitting Results: (array([2.60934091, 0.15500253]), array([4.45903784e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.405756370894112, 0.00013183418547441832] Vacancy Formation Energy: [2.609346829615351, 1.1626395143235903e-05] FIRE Uncertainty: 1.00090574051e-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" 1.405756370894112 "source-unit" "eV" "source-std-uncert-value" 0.00013183418547441832 } "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" [ "bcc" ] } "host-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1474145352800003 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 2.609346829615351 "source-unit" "eV" "source-std-uncert-value" 1.1626395143235903e-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" [ "bcc" ] } "host-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1474145352800003 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.858741904517963 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1474145352800003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1474145352800003 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]