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_MendelevFangYe_2015_AlSm__MO_338600200739_000 fcc [4.040926471352577] 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 16:35:56 -993.902580 1.4486 MDMin: 1 16:35:58 -994.056633 1.1532 MDMin: 2 16:35:59 -994.311478 0.5210 MDMin: 3 16:35:59 -994.422309 0.1321 MDMin: 4 16:35:59 -994.450003 0.1171 MDMin: 5 16:36:00 -994.462566 0.0580 MDMin: 6 16:36:01 -994.469198 0.0624 MDMin: 7 16:36:02 -994.473180 0.0326 MDMin: 8 16:36:04 -994.475623 0.0326 MDMin: 9 16:36:05 -994.477415 0.0275 MDMin: 10 16:36:06 -994.478661 0.0285 MDMin: 11 16:36:07 -994.479540 0.0324 MDMin: 12 16:36:09 -994.479977 0.0199 MDMin: 13 16:36:10 -994.480330 0.0136 MDMin: 14 16:36:11 -994.480699 0.0129 MDMin: 15 16:36:12 -994.481062 0.0162 MDMin: 16 16:36:13 -994.481342 0.0216 MDMin: 17 16:36:14 -994.481499 0.0110 MDMin: 18 16:36:15 -994.481629 0.0069 MDMin: 19 16:36:15 -994.481782 0.0064 MDMin: 20 16:36:16 -994.481942 0.0072 MDMin: 21 16:36:17 -994.482082 0.0097 MDMin: 22 16:36:18 -994.482160 0.0076 MDMin: 23 16:36:19 -994.482202 0.0042 MDMin: 24 16:36:20 -994.482259 0.0040 MDMin: 25 16:36:21 -994.482324 0.0037 MDMin: 26 16:36:22 -994.482397 0.0034 MDMin: 27 16:36:23 -994.482454 0.0048 MDMin: 28 16:36:24 -994.482480 0.0033 MDMin: 29 16:36:25 -994.482492 0.0025 MDMin: 30 16:36:26 -994.482508 0.0027 MDMin: 31 16:36:27 -994.482527 0.0024 MDMin: 32 16:36:28 -994.482552 0.0024 MDMin: 33 16:36:30 -994.482570 0.0034 MDMin: 34 16:36:31 -994.482589 0.0030 MDMin: 35 16:36:32 -994.482593 0.0017 MDMin: 36 16:36:33 -994.482599 0.0021 MDMin: 37 16:36:34 -994.482604 0.0016 MDMin: 38 16:36:36 -994.482612 0.0012 MDMin: 39 16:36:37 -994.482616 0.0020 MDMin: 40 16:36:39 -994.482622 0.0014 MDMin: 41 16:36:40 -994.482625 0.0012 MDMin: 42 16:36:41 -994.482627 0.0017 MDMin: 43 16:36:41 -994.482630 0.0014 MDMin: 44 16:36:42 -994.482634 0.0016 MDMin: 45 16:36:43 -994.482636 0.0016 MDMin: 46 16:36:44 -994.482639 0.0011 MDMin: 47 16:36:45 -994.482641 0.0016 MDMin: 48 16:36:45 -994.482642 0.0012 MDMin: 49 16:36:46 -994.482644 0.0009 Optimization terminated successfully. Current function value: 994.479428 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7557183408835044 Migration Energy: 0.5777984107410248 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:53 -1946.759779 1.4475 MDMin: 1 16:36:54 -1946.913633 1.1524 MDMin: 2 16:36:55 -1947.168146 0.5205 MDMin: 3 16:36:56 -1947.278723 0.1321 MDMin: 4 16:36:58 -1947.306336 0.1167 MDMin: 5 16:36:59 -1947.319017 0.0583 MDMin: 6 16:37:00 -1947.325848 0.0626 MDMin: 7 16:37:02 -1947.330006 0.0336 MDMin: 8 16:37:03 -1947.332598 0.0340 MDMin: 9 16:37:04 -1947.334511 0.0283 MDMin: 10 16:37:06 -1947.335874 0.0288 MDMin: 11 16:37:07 -1947.336865 0.0336 MDMin: 12 16:37:09 -1947.337396 0.0224 MDMin: 13 16:37:11 -1947.337808 0.0150 MDMin: 14 16:37:12 -1947.338246 0.0137 MDMin: 15 16:37:13 -1947.338687 0.0170 MDMin: 16 16:37:14 -1947.339064 0.0236 MDMin: 17 16:37:16 -1947.339298 0.0160 MDMin: 18 16:37:16 -1947.339476 0.0082 MDMin: 19 16:37:16 -1947.339675 0.0076 MDMin: 20 16:37:17 -1947.339901 0.0082 MDMin: 21 16:37:17 -1947.340119 0.0108 MDMin: 22 16:37:18 -1947.340282 0.0140 MDMin: 23 16:37:20 -1947.340361 0.0052 MDMin: 24 16:37:20 -1947.340451 0.0049 MDMin: 25 16:37:21 -1947.340555 0.0042 MDMin: 26 16:37:22 -1947.340676 0.0049 MDMin: 27 16:37:23 -1947.340782 0.0067 MDMin: 28 16:37:24 -1947.340849 0.0076 MDMin: 29 16:37:26 -1947.340876 0.0030 MDMin: 30 16:37:26 -1947.340913 0.0027 MDMin: 31 16:37:28 -1947.340965 0.0027 MDMin: 32 16:37:29 -1947.341017 0.0026 MDMin: 33 16:37:31 -1947.341078 0.0038 MDMin: 34 16:37:32 -1947.341117 0.0061 MDMin: 35 16:37:33 -1947.341140 0.0021 MDMin: 36 16:37:35 -1947.341152 0.0018 MDMin: 37 16:37:36 -1947.341168 0.0015 MDMin: 38 16:37:38 -1947.341185 0.0021 MDMin: 39 16:37:39 -1947.341203 0.0020 MDMin: 40 16:37:40 -1947.341224 0.0031 MDMin: 41 16:37:41 -1947.341233 0.0045 MDMin: 42 16:37:42 -1947.341237 0.0020 MDMin: 43 16:37:42 -1947.341243 0.0013 MDMin: 44 16:37:43 -1947.341249 0.0010 MDMin: 45 16:37:44 -1947.341254 0.0019 MDMin: 46 16:37:45 -1947.341261 0.0016 MDMin: 47 16:37:46 -1947.341267 0.0016 MDMin: 48 16:37:46 -1947.341269 0.0012 MDMin: 49 16:37:47 -1947.341272 0.0010 MDMin: 50 16:37:48 -1947.341275 0.0017 MDMin: 51 16:37:49 -1947.341279 0.0016 MDMin: 52 16:37:50 -1947.341283 0.0018 MDMin: 53 16:37:51 -1947.341285 0.0015 MDMin: 54 16:37:52 -1947.341288 0.0010 MDMin: 55 16:37:52 -1947.341289 0.0015 MDMin: 56 16:37:53 -1947.341291 0.0013 MDMin: 57 16:37:53 -1947.341293 0.0014 MDMin: 58 16:37:54 -1947.341294 0.0014 MDMin: 59 16:37:55 -1947.341296 0.0013 MDMin: 60 16:37:56 -1947.341297 0.0012 MDMin: 61 16:37:56 -1947.341299 0.0009 Optimization terminated successfully. Current function value: 1947.338093 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7553317834415338 Migration Energy: 0.575827117196468 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:38:00 -3368.234348 1.4470 MDMin: 1 16:38:00 -3368.388102 1.1519 MDMin: 2 16:38:01 -3368.642457 0.5202 MDMin: 3 16:38:02 -3368.752911 0.1322 MDMin: 4 16:38:02 -3368.780474 0.1165 MDMin: 5 16:38:03 -3368.793169 0.0584 MDMin: 6 16:38:03 -3368.800036 0.0627 MDMin: 7 16:38:04 -3368.804236 0.0338 MDMin: 8 16:38:06 -3368.806869 0.0341 MDMin: 9 16:38:07 -3368.808821 0.0284 MDMin: 10 16:38:08 -3368.810226 0.0289 MDMin: 11 16:38:09 -3368.811259 0.0340 MDMin: 12 16:38:10 -3368.811820 0.0231 MDMin: 13 16:38:11 -3368.812252 0.0154 MDMin: 14 16:38:12 -3368.812713 0.0139 MDMin: 15 16:38:13 -3368.813183 0.0170 MDMin: 16 16:38:14 -3368.813595 0.0239 MDMin: 17 16:38:15 -3368.813860 0.0174 MDMin: 18 16:38:15 -3368.814057 0.0087 MDMin: 19 16:38:16 -3368.814276 0.0080 MDMin: 20 16:38:17 -3368.814529 0.0083 MDMin: 21 16:38:18 -3368.814779 0.0109 MDMin: 22 16:38:19 -3368.814979 0.0143 MDMin: 23 16:38:20 -3368.815081 0.0063 MDMin: 24 16:38:21 -3368.815188 0.0055 MDMin: 25 16:38:22 -3368.815312 0.0046 MDMin: 26 16:38:22 -3368.815458 0.0053 MDMin: 27 16:38:23 -3368.815592 0.0067 MDMin: 28 16:38:23 -3368.815689 0.0073 MDMin: 29 16:38:24 -3368.815732 0.0034 MDMin: 30 16:38:24 -3368.815789 0.0033 MDMin: 31 16:38:25 -3368.815863 0.0030 MDMin: 32 16:38:25 -3368.815943 0.0030 MDMin: 33 16:38:26 -3368.816033 0.0035 MDMin: 34 16:38:27 -3368.816095 0.0050 MDMin: 35 16:38:27 -3368.816118 0.0021 MDMin: 36 16:38:27 -3368.816149 0.0020 MDMin: 37 16:38:28 -3368.816183 0.0023 MDMin: 38 16:38:29 -3368.816224 0.0021 MDMin: 39 16:38:29 -3368.816269 0.0030 MDMin: 40 16:38:30 -3368.816303 0.0047 MDMin: 41 16:38:30 -3368.816324 0.0028 MDMin: 42 16:38:31 -3368.816331 0.0015 MDMin: 43 16:38:31 -3368.816344 0.0013 MDMin: 44 16:38:32 -3368.816358 0.0019 MDMin: 45 16:38:32 -3368.816375 0.0018 MDMin: 46 16:38:33 -3368.816394 0.0026 MDMin: 47 16:38:33 -3368.816408 0.0034 MDMin: 48 16:38:33 -3368.816417 0.0016 MDMin: 49 16:38:34 -3368.816423 0.0011 MDMin: 50 16:38:34 -3368.816429 0.0016 MDMin: 51 16:38:34 -3368.816436 0.0015 MDMin: 52 16:38:35 -3368.816445 0.0020 MDMin: 53 16:38:35 -3368.816452 0.0023 MDMin: 54 16:38:35 -3368.816458 0.0014 MDMin: 55 16:38:36 -3368.816461 0.0009 Optimization terminated successfully. Current function value: 3368.813256 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7551921481444879 Migration Energy: 0.574966893034798 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5777984107410248, 0.7557183408835044] [5, 0.575827117196468, 0.7553317834415338] [6, 0.574966893034798, 0.7551921481444879] [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: [0.5777984107410248, 0.575827117196468] Fitting Results: (array([0.57375887, 0.2585303 ]), 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: [0.575827117196468, 0.574966893034798] Fitting Results: (array([0.57378527, 0.25523134]), 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: [0.5777984107410248, 0.575827117196468, 0.574966893034798] Fitting Results: (array([0.57377048, 0.25769138]), array([3.77507208e-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: [0.7557183408835044, 0.7553317834415338] Fitting Results: (array([0.75492621, 0.05069606]), 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: [0.7553317834415338, 0.7551921481444879] Fitting Results: (array([0.75500034, 0.04143025]), 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: [0.7557183408835044, 0.7553317834415338, 0.7551921481444879] Fitting Results: (array([0.75495882, 0.04833978]), array([2.97809431e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5737852664390977, 1.4784311645144044e-05] Vacancy Formation Energy: [0.7550003414177765, 4.152481515751205e-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" 0.5737852664390977 "source-unit" "eV" "source-std-uncert-value" 1.4784311645144044e-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" 4.040926471352577 "source-unit" "angstrom" } "host-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "host-c" { "source-value" 4.040926471352577 "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" 0.7550003414177765 "source-unit" "eV" "source-std-uncert-value" 4.152481515751205e-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" 4.040926471352577 "source-unit" "angstrom" } "host-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "host-c" { "source-value" 4.040926471352577 "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" -15.620595204949357 "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" 4.040926471352577 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.040926471352577 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.040926471352577 "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" ] } } ]