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 IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 fcc [4.12887147069] 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 22:56:46 -945.416824 1.2820 MDMin: 1 22:56:46 -945.538879 1.0722 MDMin: 2 22:56:47 -945.762033 0.5504 MDMin: 3 22:56:47 -945.876914 0.1315 MDMin: 4 22:56:47 -945.911626 0.1090 MDMin: 5 22:56:47 -945.922706 0.0692 MDMin: 6 22:56:48 -945.928533 0.0404 MDMin: 7 22:56:48 -945.931649 0.0335 MDMin: 8 22:56:48 -945.934655 0.0277 MDMin: 9 22:56:48 -945.937290 0.0216 MDMin: 10 22:56:48 -945.939086 0.0278 MDMin: 11 22:56:49 -945.939848 0.0338 MDMin: 12 22:56:49 -945.939959 0.0272 MDMin: 13 22:56:49 -945.940225 0.0136 MDMin: 14 22:56:49 -945.940549 0.0120 MDMin: 15 22:56:49 -945.940908 0.0110 MDMin: 16 22:56:50 -945.941297 0.0097 MDMin: 17 22:56:50 -945.941674 0.0101 MDMin: 18 22:56:50 -945.941949 0.0218 MDMin: 19 22:56:50 -945.942015 0.0066 MDMin: 20 22:56:50 -945.942108 0.0062 MDMin: 21 22:56:50 -945.942219 0.0057 MDMin: 22 22:56:51 -945.942339 0.0051 MDMin: 23 22:56:51 -945.942453 0.0054 MDMin: 24 22:56:51 -945.942527 0.0079 MDMin: 25 22:56:51 -945.942542 0.0040 MDMin: 26 22:56:51 -945.942571 0.0035 MDMin: 27 22:56:52 -945.942605 0.0033 MDMin: 28 22:56:52 -945.942642 0.0030 MDMin: 29 22:56:52 -945.942679 0.0028 MDMin: 30 22:56:52 -945.942707 0.0032 MDMin: 31 22:56:53 -945.942719 0.0022 MDMin: 32 22:56:53 -945.942731 0.0021 MDMin: 33 22:56:53 -945.942747 0.0019 MDMin: 34 22:56:53 -945.942764 0.0017 MDMin: 35 22:56:54 -945.942782 0.0016 MDMin: 36 22:56:54 -945.942797 0.0018 MDMin: 37 22:56:54 -945.942802 0.0013 MDMin: 38 22:56:54 -945.942807 0.0012 MDMin: 39 22:56:55 -945.942813 0.0011 MDMin: 40 22:56:55 -945.942820 0.0010 Optimization terminated successfully. Current function value: 945.940050 Iterations: 15 Function evaluations: 30 Formation Energy: 0.753664469166 Migration Energy: 0.412846763292 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:04 -1851.669326 1.2852 MDMin: 1 22:57:04 -1851.791972 1.0743 MDMin: 2 22:57:05 -1852.015926 0.5502 MDMin: 3 22:57:05 -1852.130947 0.1318 MDMin: 4 22:57:05 -1852.165586 0.1100 MDMin: 5 22:57:06 -1852.176749 0.0687 MDMin: 6 22:57:06 -1852.182636 0.0409 MDMin: 7 22:57:06 -1852.185854 0.0339 MDMin: 8 22:57:07 -1852.188957 0.0280 MDMin: 9 22:57:07 -1852.191700 0.0219 MDMin: 10 22:57:07 -1852.193639 0.0281 MDMin: 11 22:57:08 -1852.194539 0.0375 MDMin: 12 22:57:08 -1852.194692 0.0289 MDMin: 13 22:57:08 -1852.195019 0.0137 MDMin: 14 22:57:08 -1852.195406 0.0122 MDMin: 15 22:57:09 -1852.195847 0.0112 MDMin: 16 22:57:09 -1852.196335 0.0099 MDMin: 17 22:57:09 -1852.196828 0.0095 MDMin: 18 22:57:10 -1852.197243 0.0205 MDMin: 19 22:57:10 -1852.197395 0.0127 MDMin: 20 22:57:10 -1852.197469 0.0065 MDMin: 21 22:57:11 -1852.197585 0.0061 MDMin: 22 22:57:11 -1852.197730 0.0056 MDMin: 23 22:57:11 -1852.197895 0.0051 MDMin: 24 22:57:12 -1852.198070 0.0049 MDMin: 25 22:57:12 -1852.198234 0.0117 MDMin: 26 22:57:12 -1852.198313 0.0161 MDMin: 27 22:57:13 -1852.198321 0.0113 MDMin: 28 22:57:13 -1852.198346 0.0034 MDMin: 29 22:57:13 -1852.198386 0.0031 MDMin: 30 22:57:14 -1852.198437 0.0029 MDMin: 31 22:57:14 -1852.198494 0.0027 MDMin: 32 22:57:14 -1852.198554 0.0037 MDMin: 33 22:57:14 -1852.198604 0.0081 MDMin: 34 22:57:15 -1852.198619 0.0023 MDMin: 35 22:57:15 -1852.198635 0.0019 MDMin: 36 22:57:15 -1852.198655 0.0018 MDMin: 37 22:57:16 -1852.198680 0.0016 MDMin: 38 22:57:16 -1852.198707 0.0016 MDMin: 39 22:57:16 -1852.198734 0.0027 MDMin: 40 22:57:17 -1852.198751 0.0043 MDMin: 41 22:57:17 -1852.198755 0.0016 MDMin: 42 22:57:17 -1852.198763 0.0011 MDMin: 43 22:57:18 -1852.198773 0.0011 MDMin: 44 22:57:18 -1852.198783 0.0010 MDMin: 45 22:57:19 -1852.198795 0.0012 MDMin: 46 22:57:19 -1852.198806 0.0019 MDMin: 47 22:57:19 -1852.198812 0.0015 MDMin: 48 22:57:19 -1852.198815 0.0007 Optimization terminated successfully. Current function value: 1852.196021 Iterations: 15 Function evaluations: 30 Formation Energy: 0.749696159498 Migration Energy: 0.411828495603 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:57:31 -3203.618757 1.2859 MDMin: 1 22:57:31 -3203.741530 1.0747 MDMin: 2 22:57:32 -3203.965597 0.5499 MDMin: 3 22:57:32 -3204.080560 0.1319 MDMin: 4 22:57:33 -3204.115225 0.1103 MDMin: 5 22:57:33 -3204.126436 0.0688 MDMin: 6 22:57:34 -3204.132355 0.0410 MDMin: 7 22:57:34 -3204.135609 0.0340 MDMin: 8 22:57:35 -3204.138755 0.0282 MDMin: 9 22:57:35 -3204.141550 0.0221 MDMin: 10 22:57:36 -3204.143539 0.0274 MDMin: 11 22:57:37 -3204.144468 0.0376 MDMin: 12 22:57:37 -3204.144652 0.0285 MDMin: 13 22:57:38 -3204.145017 0.0137 MDMin: 14 22:57:39 -3204.145427 0.0122 MDMin: 15 22:57:39 -3204.145894 0.0112 MDMin: 16 22:57:40 -3204.146413 0.0099 MDMin: 17 22:57:40 -3204.146945 0.0092 MDMin: 18 22:57:41 -3204.147408 0.0173 MDMin: 19 22:57:41 -3204.147605 0.0145 MDMin: 20 22:57:42 -3204.147678 0.0068 MDMin: 21 22:57:42 -3204.147803 0.0062 MDMin: 22 22:57:43 -3204.147963 0.0057 MDMin: 23 22:57:43 -3204.148148 0.0052 MDMin: 24 22:57:44 -3204.148347 0.0058 MDMin: 25 22:57:44 -3204.148531 0.0134 MDMin: 26 22:57:45 -3204.148616 0.0112 MDMin: 27 22:57:45 -3204.148646 0.0043 MDMin: 28 22:57:46 -3204.148701 0.0036 MDMin: 29 22:57:46 -3204.148771 0.0035 MDMin: 30 22:57:47 -3204.148855 0.0032 MDMin: 31 22:57:47 -3204.148946 0.0036 MDMin: 32 22:57:48 -3204.149032 0.0069 MDMin: 33 22:57:48 -3204.149078 0.0071 MDMin: 34 22:57:49 -3204.149096 0.0026 MDMin: 35 22:57:49 -3204.149126 0.0024 MDMin: 36 22:57:50 -3204.149164 0.0023 MDMin: 37 22:57:50 -3204.149210 0.0021 MDMin: 38 22:57:51 -3204.149259 0.0021 MDMin: 39 22:57:52 -3204.149306 0.0044 MDMin: 40 22:57:52 -3204.149331 0.0046 MDMin: 41 22:57:52 -3204.149339 0.0018 MDMin: 42 22:57:53 -3204.149353 0.0016 MDMin: 43 22:57:53 -3204.149372 0.0015 MDMin: 44 22:57:54 -3204.149394 0.0014 MDMin: 45 22:57:54 -3204.149418 0.0014 MDMin: 46 22:57:55 -3204.149443 0.0022 MDMin: 47 22:57:56 -3204.149458 0.0028 MDMin: 48 22:57:56 -3204.149464 0.0011 MDMin: 49 22:57:57 -3204.149472 0.0010 Optimization terminated successfully. Current function value: 3204.146674 Iterations: 15 Function evaluations: 30 Formation Energy: 0.74784825385 Migration Energy: 0.41121306907 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.41284676329166814, 0.7536644691664378] [5, 0.41182849560300383, 0.7496961594977165] [6, 0.41121306906961763, 0.747848253849952] [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: [0.41284676329166814, 0.41182849560300383] Fitting Results: (array([0.41076015, 0.1335433 ]), 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: [0.41182849560300383, 0.41121306906961763] Fitting Results: (array([0.4103677 , 0.18259908]), 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: [0.41284676329166814, 0.41182849560300383, 0.41121306906961763] Fitting Results: (array([0.41058755, 0.14601809]), array([8.3474239e-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: [0.7536644691664378, 0.7496961594977165] Fitting Results: (array([0.74553269, 0.52043405]), 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: [0.7496961594977165, 0.747848253849952] Fitting Results: (array([0.74530992, 0.5482797 ]), 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: [0.7536644691664378, 0.7496961594977165, 0.747848253849952] Fitting Results: (array([0.74543471, 0.52751514]), array([2.68959339e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.41036770295232905, 0.00022631547011008982] Vacancy Formation Energy: [0.7453099219162099, 0.00013044833160626496] FIRE Uncertainty: 3.80010346817e-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" 0.41036770295232905 "source-unit" "eV" "source-std-uncert-value" 0.00022631547011008982 } "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" 4.12887147069 "source-unit" "angstrom" } "host-b" { "source-value" 4.12887147069 "source-unit" "angstrom" } "host-c" { "source-value" 4.12887147069 "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" 0.7453099219162099 "source-unit" "eV" "source-std-uncert-value" 0.00013044833160626496 } "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" 4.12887147069 "source-unit" "angstrom" } "host-b" { "source-value" 4.12887147069 "source-unit" "angstrom" } "host-c" { "source-value" 4.12887147069 "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" -14.856573510486774 "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" 4.12887147069 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.12887147069 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.12887147069 "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" ] } } ]