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_VailheFarkas_1997_CoAl__MO_284963179498_005 fcc [4.049696564674378] 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 16:35:49 -857.326891 1.7929 MDMin: 1 16:35:50 -857.554645 1.3554 MDMin: 2 16:35:50 -857.877799 0.4725 MDMin: 3 16:35:50 -857.972530 0.1455 MDMin: 4 16:35:50 -857.985642 0.0933 MDMin: 5 16:35:51 -857.997233 0.0514 MDMin: 6 16:35:51 -858.006129 0.0335 MDMin: 7 16:35:52 -858.012514 0.0245 MDMin: 8 16:35:53 -858.016211 0.0222 MDMin: 9 16:35:53 -858.017353 0.0257 MDMin: 10 16:35:53 -858.017501 0.0209 MDMin: 11 16:35:55 -858.017860 0.0133 MDMin: 12 16:35:55 -858.018316 0.0113 MDMin: 13 16:35:56 -858.018810 0.0099 MDMin: 14 16:35:57 -858.019344 0.0095 MDMin: 15 16:35:59 -858.019875 0.0088 MDMin: 16 16:35:59 -858.020301 0.0139 MDMin: 17 16:36:00 -858.020472 0.0125 MDMin: 18 16:36:01 -858.020524 0.0065 MDMin: 19 16:36:02 -858.020617 0.0062 MDMin: 20 16:36:03 -858.020735 0.0055 MDMin: 21 16:36:04 -858.020866 0.0050 MDMin: 22 16:36:05 -858.020995 0.0045 MDMin: 23 16:36:06 -858.021116 0.0067 MDMin: 24 16:36:06 -858.021169 0.0059 MDMin: 25 16:36:07 -858.021181 0.0040 MDMin: 26 16:36:08 -858.021206 0.0036 MDMin: 27 16:36:08 -858.021237 0.0035 MDMin: 28 16:36:09 -858.021270 0.0031 MDMin: 29 16:36:10 -858.021311 0.0026 MDMin: 30 16:36:11 -858.021346 0.0029 MDMin: 31 16:36:12 -858.021375 0.0038 MDMin: 32 16:36:12 -858.021382 0.0021 MDMin: 33 16:36:13 -858.021393 0.0020 MDMin: 34 16:36:14 -858.021404 0.0018 MDMin: 35 16:36:14 -858.021417 0.0017 MDMin: 36 16:36:15 -858.021428 0.0016 MDMin: 37 16:36:16 -858.021438 0.0018 MDMin: 38 16:36:17 -858.021442 0.0016 MDMin: 39 16:36:18 -858.021447 0.0015 MDMin: 40 16:36:19 -858.021452 0.0015 MDMin: 41 16:36:20 -858.021458 0.0014 MDMin: 42 16:36:20 -858.021464 0.0015 MDMin: 43 16:36:21 -858.021469 0.0016 MDMin: 44 16:36:22 -858.021472 0.0013 MDMin: 45 16:36:22 -858.021474 0.0013 MDMin: 46 16:36:23 -858.021477 0.0012 MDMin: 47 16:36:24 -858.021480 0.0011 MDMin: 48 16:36:24 -858.021483 0.0014 MDMin: 49 16:36:25 -858.021486 0.0015 MDMin: 50 16:36:26 -858.021488 0.0011 MDMin: 51 16:36:26 -858.021490 0.0009 Optimization terminated successfully. Current function value: 858.019764 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6340205581886948 Migration Energy: 0.3030174545257296 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:29 -1679.229830 1.7963 MDMin: 1 16:36:30 -1679.458345 1.3568 MDMin: 2 16:36:31 -1679.782064 0.4719 MDMin: 3 16:36:32 -1679.876379 0.1447 MDMin: 4 16:36:33 -1679.888879 0.0960 MDMin: 5 16:36:34 -1679.900428 0.0506 MDMin: 6 16:36:35 -1679.909457 0.0344 MDMin: 7 16:36:36 -1679.916134 0.0239 MDMin: 8 16:36:37 -1679.920288 0.0253 MDMin: 9 16:36:38 -1679.921767 0.0437 MDMin: 10 16:36:39 -1679.921928 0.0351 MDMin: 11 16:36:40 -1679.922325 0.0146 MDMin: 12 16:36:41 -1679.922856 0.0115 MDMin: 13 16:36:42 -1679.923414 0.0104 MDMin: 14 16:36:43 -1679.924004 0.0096 MDMin: 15 16:36:44 -1679.924604 0.0091 MDMin: 16 16:36:45 -1679.925076 0.0163 MDMin: 17 16:36:46 -1679.925299 0.0092 MDMin: 18 16:36:47 -1679.925440 0.0071 MDMin: 19 16:36:48 -1679.925617 0.0066 MDMin: 20 16:36:49 -1679.925834 0.0057 MDMin: 21 16:36:50 -1679.926062 0.0055 MDMin: 22 16:36:51 -1679.926300 0.0052 MDMin: 23 16:36:53 -1679.926478 0.0090 MDMin: 24 16:36:53 -1679.926556 0.0052 MDMin: 25 16:36:54 -1679.926606 0.0039 MDMin: 26 16:36:56 -1679.926671 0.0036 MDMin: 27 16:36:57 -1679.926745 0.0036 MDMin: 28 16:36:58 -1679.926830 0.0031 MDMin: 29 16:37:00 -1679.926917 0.0033 MDMin: 30 16:37:00 -1679.926991 0.0070 MDMin: 31 16:37:01 -1679.927026 0.0055 MDMin: 32 16:37:02 -1679.927036 0.0029 MDMin: 33 16:37:04 -1679.927053 0.0021 MDMin: 34 16:37:05 -1679.927075 0.0020 MDMin: 35 16:37:06 -1679.927103 0.0020 MDMin: 36 16:37:07 -1679.927132 0.0019 MDMin: 37 16:37:07 -1679.927164 0.0025 MDMin: 38 16:37:08 -1679.927187 0.0047 MDMin: 39 16:37:10 -1679.927201 0.0023 MDMin: 40 16:37:11 -1679.927208 0.0013 MDMin: 41 16:37:12 -1679.927215 0.0013 MDMin: 42 16:37:13 -1679.927226 0.0012 MDMin: 43 16:37:13 -1679.927237 0.0014 MDMin: 44 16:37:14 -1679.927249 0.0019 MDMin: 45 16:37:15 -1679.927258 0.0032 MDMin: 46 16:37:16 -1679.927267 0.0038 MDMin: 47 16:37:18 -1679.927269 0.0010 Optimization terminated successfully. Current function value: 1679.925535 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6330111878780826 Migration Energy: 0.30201993885702905 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:23 -2905.348741 1.7965 MDMin: 1 16:37:24 -2905.577301 1.3567 MDMin: 2 16:37:26 -2905.900990 0.4715 MDMin: 3 16:37:27 -2905.995225 0.1445 MDMin: 4 16:37:28 -2906.007627 0.0964 MDMin: 5 16:37:29 -2906.019148 0.0509 MDMin: 6 16:37:30 -2906.028169 0.0345 MDMin: 7 16:37:30 -2906.034887 0.0239 MDMin: 8 16:37:32 -2906.039119 0.0273 MDMin: 9 16:37:32 -2906.040675 0.0497 MDMin: 10 16:37:33 -2906.040836 0.0406 MDMin: 11 16:37:35 -2906.041240 0.0156 MDMin: 12 16:37:36 -2906.041789 0.0117 MDMin: 13 16:37:37 -2906.042366 0.0110 MDMin: 14 16:37:38 -2906.042976 0.0096 MDMin: 15 16:37:39 -2906.043597 0.0093 MDMin: 16 16:37:41 -2906.044083 0.0162 MDMin: 17 16:37:42 -2906.044319 0.0087 MDMin: 18 16:37:43 -2906.044493 0.0071 MDMin: 19 16:37:43 -2906.044703 0.0066 MDMin: 20 16:37:45 -2906.044955 0.0057 MDMin: 21 16:37:46 -2906.045220 0.0054 MDMin: 22 16:37:47 -2906.045493 0.0071 MDMin: 23 16:37:48 -2906.045684 0.0095 MDMin: 24 16:37:49 -2906.045763 0.0042 MDMin: 25 16:37:49 -2906.045851 0.0040 MDMin: 26 16:37:50 -2906.045960 0.0037 MDMin: 27 16:37:51 -2906.046082 0.0037 MDMin: 28 16:37:52 -2906.046216 0.0046 MDMin: 29 16:37:52 -2906.046331 0.0090 MDMin: 30 16:37:53 -2906.046393 0.0075 MDMin: 31 16:37:54 -2906.046422 0.0025 MDMin: 32 16:37:55 -2906.046463 0.0025 MDMin: 33 16:37:56 -2906.046517 0.0025 MDMin: 34 16:37:57 -2906.046578 0.0025 MDMin: 35 16:37:59 -2906.046645 0.0023 MDMin: 36 16:38:00 -2906.046714 0.0032 MDMin: 37 16:38:01 -2906.046770 0.0072 MDMin: 38 16:38:02 -2906.046800 0.0037 MDMin: 39 16:38:03 -2906.046811 0.0017 MDMin: 40 16:38:04 -2906.046828 0.0017 MDMin: 41 16:38:04 -2906.046849 0.0016 MDMin: 42 16:38:05 -2906.046874 0.0015 MDMin: 43 16:38:05 -2906.046902 0.0017 MDMin: 44 16:38:06 -2906.046929 0.0025 MDMin: 45 16:38:07 -2906.046953 0.0039 MDMin: 46 16:38:08 -2906.046968 0.0029 MDMin: 47 16:38:09 -2906.046973 0.0012 MDMin: 48 16:38:09 -2906.046980 0.0011 MDMin: 49 16:38:10 -2906.046988 0.0011 MDMin: 50 16:38:10 -2906.046999 0.0012 MDMin: 51 16:38:11 -2906.047011 0.0015 MDMin: 52 16:38:11 -2906.047022 0.0022 MDMin: 53 16:38:12 -2906.047032 0.0030 MDMin: 54 16:38:13 -2906.047038 0.0013 MDMin: 55 16:38:14 -2906.047042 0.0009 Optimization terminated successfully. Current function value: 2906.045300 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6325916530604445 Migration Energy: 0.3014048146624191 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3030174545257296, 0.6340205581886948] [5, 0.30201993885702905, 0.6330111878780826] [6, 0.3014048146624191, 0.6325916530604445] [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: [0.3030174545257296, 0.30201993885702905] Fitting Results: (array([0.30097337, 0.13082173]), 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: [0.30201993885702905, 0.3014048146624191] Fitting Results: (array([0.30055986, 0.18250938]), 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: [0.3030174545257296, 0.30201993885702905, 0.3014048146624191] Fitting Results: (array([0.3007915 , 0.14396579]), array([9.26713946e-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: [0.6340205581886948, 0.6330111878780826] Fitting Results: (array([0.63195218, 0.13237643]), 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: [0.6330111878780826, 0.6325916530604445] Fitting Results: (array([0.63201537, 0.12447736]), 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: [0.6340205581886948, 0.6330111878780826, 0.6325916530604445] Fitting Results: (array([0.63197997, 0.13036772]), array([2.16433328e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3005598638456472, 0.00023163881474796977] Vacancy Formation Energy: [0.6320153689702823, 3.5399779199529746e-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" 0.3005598638456472 "source-unit" "eV" "source-std-uncert-value" 0.00023163881474796977 } "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" 4.049696564674378 "source-unit" "angstrom" } "host-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "host-c" { "source-value" 4.049696564674378 "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" 0.6320153689702823 "source-unit" "eV" "source-std-uncert-value" 3.5399779199529746e-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" 4.049696564674378 "source-unit" "angstrom" } "host-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "host-c" { "source-value" 4.049696564674378 "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" -13.473832195115207 "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" 4.049696564674378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049696564674378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049696564674378 "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" ] } } ]