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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 bcc [3.147414512932301] 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 15:35:51 -1721.101858 0.8914 MDMin: 1 15:35:51 -1721.204538 0.6698 MDMin: 2 15:35:52 -1721.357572 0.3224 MDMin: 3 15:35:52 -1721.399786 0.1285 MDMin: 4 15:35:53 -1721.403615 0.0859 MDMin: 5 15:35:54 -1721.406202 0.0390 MDMin: 6 15:35:54 -1721.406741 0.0211 MDMin: 7 15:35:55 -1721.406985 0.0288 MDMin: 8 15:35:55 -1721.407115 0.0426 MDMin: 9 15:35:56 -1721.407156 0.0199 MDMin: 10 15:35:57 -1721.407188 0.0181 MDMin: 11 15:35:57 -1721.407222 0.0147 MDMin: 12 15:35:58 -1721.407249 0.0192 MDMin: 13 15:35:59 -1721.407262 0.0086 MDMin: 14 15:35:59 -1721.407275 0.0070 MDMin: 15 15:35:59 -1721.407290 0.0074 MDMin: 16 15:35:59 -1721.407301 0.0085 MDMin: 17 15:35:59 -1721.407306 0.0038 MDMin: 18 15:36:00 -1721.407315 0.0034 MDMin: 19 15:36:00 -1721.407327 0.0060 MDMin: 20 15:36:01 -1721.407331 0.0029 MDMin: 21 15:36:01 -1721.407333 0.0016 MDMin: 22 15:36:01 -1721.407340 0.0012 MDMin: 23 15:36:02 -1721.407351 0.0016 MDMin: 24 15:36:02 -1721.407357 0.0037 MDMin: 25 15:36:03 -1721.407359 0.0010 Optimization terminated successfully. Current function value: 1721.394406 Iterations: 16 Function evaluations: 32 Formation Energy: 2.6105819566114405 Migration Energy: 1.4083792855562933 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:36:04 -2982.248094 0.8920 MDMin: 1 15:36:05 -2982.350965 0.6704 MDMin: 2 15:36:06 -2982.504273 0.3228 MDMin: 3 15:36:07 -2982.546690 0.1288 MDMin: 4 15:36:07 -2982.550529 0.0865 MDMin: 5 15:36:08 -2982.553184 0.0395 MDMin: 6 15:36:08 -2982.553730 0.0203 MDMin: 7 15:36:09 -2982.554017 0.0259 MDMin: 8 15:36:10 -2982.554185 0.0397 MDMin: 9 15:36:10 -2982.554237 0.0178 MDMin: 10 15:36:11 -2982.554280 0.0159 MDMin: 11 15:36:11 -2982.554330 0.0132 MDMin: 12 15:36:12 -2982.554370 0.0167 MDMin: 13 15:36:13 -2982.554390 0.0075 MDMin: 14 15:36:14 -2982.554411 0.0061 MDMin: 15 15:36:14 -2982.554435 0.0068 MDMin: 16 15:36:15 -2982.554453 0.0077 MDMin: 17 15:36:16 -2982.554462 0.0032 MDMin: 18 15:36:16 -2982.554476 0.0035 MDMin: 19 15:36:17 -2982.554491 0.0062 MDMin: 20 15:36:18 -2982.554499 0.0050 MDMin: 21 15:36:18 -2982.554503 0.0016 MDMin: 22 15:36:19 -2982.554513 0.0014 MDMin: 23 15:36:19 -2982.554528 0.0020 MDMin: 24 15:36:20 -2982.554540 0.0043 MDMin: 25 15:36:21 -2982.554542 0.0014 MDMin: 26 15:36:21 -2982.554549 0.0025 MDMin: 27 15:36:22 -2982.554552 0.0008 Optimization terminated successfully. Current function value: 2982.541649 Iterations: 15 Function evaluations: 30 Formation Energy: 2.610066702633503 Migration Energy: 1.407165124194762 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:36:26 -4742.308926 0.8910 MDMin: 1 15:36:27 -4742.411877 0.6695 MDMin: 2 15:36:27 -4742.565277 0.3225 MDMin: 3 15:36:28 -4742.607511 0.1292 MDMin: 4 15:36:29 -4742.611369 0.0867 MDMin: 5 15:36:30 -4742.614047 0.0398 MDMin: 6 15:36:31 -4742.614595 0.0199 MDMin: 7 15:36:31 -4742.614897 0.0245 MDMin: 8 15:36:32 -4742.615076 0.0377 MDMin: 9 15:36:33 -4742.615132 0.0174 MDMin: 10 15:36:33 -4742.615179 0.0150 MDMin: 11 15:36:35 -4742.615235 0.0122 MDMin: 12 15:36:36 -4742.615283 0.0158 MDMin: 13 15:36:36 -4742.615307 0.0072 MDMin: 14 15:36:37 -4742.615331 0.0055 MDMin: 15 15:36:38 -4742.615360 0.0062 MDMin: 16 15:36:39 -4742.615384 0.0076 MDMin: 17 15:36:40 -4742.615396 0.0032 MDMin: 18 15:36:41 -4742.615412 0.0037 MDMin: 19 15:36:42 -4742.615431 0.0055 MDMin: 20 15:36:43 -4742.615444 0.0062 MDMin: 21 15:36:44 -4742.615450 0.0024 MDMin: 22 15:36:46 -4742.615462 0.0021 MDMin: 23 15:36:47 -4742.615477 0.0047 MDMin: 24 15:36:48 -4742.615486 0.0045 MDMin: 25 15:36:49 -4742.615490 0.0010 MDMin: 26 15:36:49 -4742.615499 0.0016 MDMin: 27 15:36:50 -4742.615512 0.0025 MDMin: 28 15:36:52 -4742.615519 0.0052 MDMin: 29 15:36:53 -4742.615521 0.0018 MDMin: 30 15:36:54 -4742.615528 0.0021 MDMin: 31 15:36:55 -4742.615532 0.0022 MDMin: 32 15:36:56 -4742.615535 0.0007 Optimization terminated successfully. Current function value: 4742.602660 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6097959163726046 Migration Energy: 1.4066466797958128 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4083792855562933, 2.6105819566114405] [6, 1.407165124194762, 2.610066702633503] [7, 1.4066466797958128, 2.6097959163726046] [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: [1.4083792855562933, 1.407165124194762] Fitting Results: (array([1.40549732, 0.36024568]), 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: [1.407165124194762, 1.4066466797958128] Fitting Results: (array([1.40576492, 0.30244495]), 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: [1.4083792855562933, 1.407165124194762, 1.4066466797958128] Fitting Results: (array([1.40561728, 0.34346821]), array([2.7774316e-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: [2.6105819566114405, 2.610066702633503] Fitting Results: (array([2.60935894, 0.15287755]), 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: [2.610066702633503, 2.6097959163726046] Fitting Results: (array([2.60933537, 0.1579686 ]), 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: [2.6105819566114405, 2.610066702633503, 2.6097959163726046] Fitting Results: (array([2.60934837, 0.1543553 ]), array([2.15472178e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4057649160936632, 0.00014763334473832934] Vacancy Formation Energy: [2.6093353665115493, 1.3003443477987986e-05] FIRE Uncertainty: 0.0 [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" 1.4057649160936632 "source-unit" "eV" "source-std-uncert-value" 0.00014763334473832934 } "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" 3.147414512932301 "source-unit" "angstrom" } "host-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-c" { "source-value" 3.147414512932301 "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" 2.6093353665115493 "source-unit" "eV" "source-std-uncert-value" 1.3003443477987986e-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" 3.147414512932301 "source-unit" "angstrom" } "host-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "host-c" { "source-value" 3.147414512932301 "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" -13.858741904518006 "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" 3.147414512932301 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.147414512932301 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.147414512932301 "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" ] } } ]