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: Ni EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 fcc [3.520024351775646] 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 16:07:21 -1131.175430 1.5763 MDMin: 1 16:07:22 -1131.364330 1.1725 MDMin: 2 16:07:22 -1131.622822 0.3169 MDMin: 3 16:07:24 -1131.713607 0.1468 MDMin: 4 16:07:24 -1131.729214 0.1678 MDMin: 5 16:07:25 -1131.742268 0.0761 MDMin: 6 16:07:26 -1131.749298 0.0589 MDMin: 7 16:07:27 -1131.755821 0.0661 MDMin: 8 16:07:28 -1131.759363 0.0873 MDMin: 9 16:07:30 -1131.761122 0.0371 MDMin: 10 16:07:30 -1131.762992 0.0535 MDMin: 11 16:07:31 -1131.764514 0.1006 MDMin: 12 16:07:32 -1131.765219 0.0598 MDMin: 13 16:07:33 -1131.765749 0.0315 MDMin: 14 16:07:35 -1131.766442 0.0405 MDMin: 15 16:07:36 -1131.767170 0.0436 MDMin: 16 16:07:37 -1131.767598 0.0417 MDMin: 17 16:07:38 -1131.767917 0.0220 MDMin: 18 16:07:39 -1131.768353 0.0209 MDMin: 19 16:07:41 -1131.768839 0.0406 MDMin: 20 16:07:43 -1131.769125 0.0307 MDMin: 21 16:07:44 -1131.769292 0.0136 MDMin: 22 16:07:45 -1131.769576 0.0135 MDMin: 23 16:07:45 -1131.769932 0.0258 MDMin: 24 16:07:46 -1131.770158 0.0321 MDMin: 25 16:07:47 -1131.770235 0.0106 MDMin: 26 16:07:48 -1131.770421 0.0095 MDMin: 27 16:07:49 -1131.770676 0.0105 MDMin: 28 16:07:50 -1131.770899 0.0350 MDMin: 29 16:07:52 -1131.770948 0.0077 MDMin: 30 16:07:53 -1131.771005 0.0066 MDMin: 31 16:07:53 -1131.771093 0.0066 MDMin: 32 16:07:54 -1131.771196 0.0133 MDMin: 33 16:07:56 -1131.771247 0.0144 MDMin: 34 16:07:57 -1131.771262 0.0054 MDMin: 35 16:07:58 -1131.771307 0.0063 MDMin: 36 16:07:59 -1131.771358 0.0103 MDMin: 37 16:08:00 -1131.771381 0.0071 MDMin: 38 16:08:01 -1131.771399 0.0041 MDMin: 39 16:08:02 -1131.771427 0.0038 MDMin: 40 16:08:02 -1131.771461 0.0066 MDMin: 41 16:08:03 -1131.771485 0.0086 MDMin: 42 16:08:04 -1131.771493 0.0029 MDMin: 43 16:08:05 -1131.771512 0.0033 MDMin: 44 16:08:06 -1131.771535 0.0034 MDMin: 45 16:08:07 -1131.771559 0.0080 MDMin: 46 16:08:08 -1131.771564 0.0020 MDMin: 47 16:08:09 -1131.771575 0.0019 MDMin: 48 16:08:10 -1131.771589 0.0020 MDMin: 49 16:08:11 -1131.771604 0.0051 MDMin: 50 16:08:12 -1131.771608 0.0028 MDMin: 51 16:08:12 -1131.771610 0.0014 MDMin: 52 16:08:13 -1131.771616 0.0014 MDMin: 53 16:08:14 -1131.771624 0.0020 MDMin: 54 16:08:15 -1131.771631 0.0037 MDMin: 55 16:08:16 -1131.771633 0.0012 MDMin: 56 16:08:17 -1131.771637 0.0010 MDMin: 57 16:08:17 -1131.771643 0.0013 MDMin: 58 16:08:18 -1131.771647 0.0022 MDMin: 59 16:08:19 -1131.771649 0.0009 Optimization terminated successfully. Current function value: 1131.764574 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5708918957157039 Migration Energy: 1.1895443035148219 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:08:23 -2216.759760 1.5768 MDMin: 1 16:08:25 -2216.948777 1.1727 MDMin: 2 16:08:26 -2217.207327 0.3167 MDMin: 3 16:08:27 -2217.298079 0.1468 MDMin: 4 16:08:28 -2217.313773 0.1679 MDMin: 5 16:08:30 -2217.326892 0.0761 MDMin: 6 16:08:31 -2217.333859 0.0590 MDMin: 7 16:08:32 -2217.340194 0.0670 MDMin: 8 16:08:32 -2217.343491 0.0866 MDMin: 9 16:08:33 -2217.345019 0.0366 MDMin: 10 16:08:34 -2217.346856 0.0457 MDMin: 11 16:08:34 -2217.348373 0.0921 MDMin: 12 16:08:36 -2217.349172 0.0655 MDMin: 13 16:08:36 -2217.349716 0.0333 MDMin: 14 16:08:38 -2217.350413 0.0412 MDMin: 15 16:08:38 -2217.351171 0.0414 MDMin: 16 16:08:39 -2217.351679 0.0456 MDMin: 17 16:08:39 -2217.352049 0.0267 MDMin: 18 16:08:40 -2217.352530 0.0235 MDMin: 19 16:08:41 -2217.353088 0.0439 MDMin: 20 16:08:42 -2217.353462 0.0367 MDMin: 21 16:08:43 -2217.353704 0.0171 MDMin: 22 16:08:44 -2217.354044 0.0157 MDMin: 23 16:08:45 -2217.354471 0.0287 MDMin: 24 16:08:47 -2217.354767 0.0298 MDMin: 25 16:08:48 -2217.354918 0.0109 MDMin: 26 16:08:49 -2217.355161 0.0114 MDMin: 27 16:08:50 -2217.355497 0.0165 MDMin: 28 16:08:52 -2217.355753 0.0255 MDMin: 29 16:08:53 -2217.355846 0.0088 MDMin: 30 16:08:54 -2217.356015 0.0086 MDMin: 31 16:08:56 -2217.356260 0.0089 MDMin: 32 16:08:56 -2217.356489 0.0201 MDMin: 33 16:08:57 -2217.356561 0.0069 MDMin: 34 16:08:58 -2217.356630 0.0069 MDMin: 35 16:08:59 -2217.356751 0.0061 MDMin: 36 16:08:59 -2217.356900 0.0092 MDMin: 37 16:09:00 -2217.356986 0.0131 MDMin: 38 16:09:00 -2217.357017 0.0053 MDMin: 39 16:09:01 -2217.357096 0.0053 MDMin: 40 16:09:03 -2217.357198 0.0066 MDMin: 41 16:09:03 -2217.357274 0.0112 MDMin: 42 16:09:04 -2217.357296 0.0045 MDMin: 43 16:09:05 -2217.357349 0.0040 MDMin: 44 16:09:06 -2217.357419 0.0053 MDMin: 45 16:09:07 -2217.357476 0.0102 MDMin: 46 16:09:09 -2217.357490 0.0034 MDMin: 47 16:09:10 -2217.357526 0.0034 MDMin: 48 16:09:11 -2217.357571 0.0043 MDMin: 49 16:09:11 -2217.357609 0.0086 MDMin: 50 16:09:13 -2217.357619 0.0029 MDMin: 51 16:09:14 -2217.357643 0.0026 MDMin: 52 16:09:14 -2217.357674 0.0042 MDMin: 53 16:09:15 -2217.357694 0.0068 MDMin: 54 16:09:16 -2217.357701 0.0022 MDMin: 55 16:09:17 -2217.357719 0.0025 MDMin: 56 16:09:18 -2217.357738 0.0044 MDMin: 57 16:09:20 -2217.357750 0.0043 MDMin: 58 16:09:20 -2217.357755 0.0019 MDMin: 59 16:09:21 -2217.357766 0.0018 MDMin: 60 16:09:22 -2217.357781 0.0033 MDMin: 61 16:09:23 -2217.357794 0.0055 MDMin: 62 16:09:24 -2217.357798 0.0016 MDMin: 63 16:09:26 -2217.357805 0.0014 MDMin: 64 16:09:27 -2217.357814 0.0020 MDMin: 65 16:09:28 -2217.357822 0.0031 MDMin: 66 16:09:28 -2217.357825 0.0013 MDMin: 67 16:09:29 -2217.357830 0.0012 MDMin: 68 16:09:30 -2217.357837 0.0014 MDMin: 69 16:09:31 -2217.357844 0.0029 MDMin: 70 16:09:32 -2217.357847 0.0012 MDMin: 71 16:09:32 -2217.357850 0.0011 MDMin: 72 16:09:33 -2217.357855 0.0012 MDMin: 73 16:09:34 -2217.357859 0.0018 MDMin: 74 16:09:35 -2217.357862 0.0011 MDMin: 75 16:09:36 -2217.357864 0.0010 Optimization terminated successfully. Current function value: 2217.350763 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5706917637139668 Migration Energy: 1.1882705902116868 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:09:42 -3836.239041 1.5757 MDMin: 1 16:09:44 -3836.427877 1.1720 MDMin: 2 16:09:45 -3836.686247 0.3166 MDMin: 3 16:09:46 -3836.776937 0.1470 MDMin: 4 16:09:47 -3836.792615 0.1675 MDMin: 5 16:09:49 -3836.805702 0.0761 MDMin: 6 16:09:50 -3836.812670 0.0591 MDMin: 7 16:09:51 -3836.819016 0.0669 MDMin: 8 16:09:52 -3836.822291 0.0870 MDMin: 9 16:09:53 -3836.823752 0.0368 MDMin: 10 16:09:53 -3836.825554 0.0448 MDMin: 11 16:09:54 -3836.827001 0.0876 MDMin: 12 16:09:56 -3836.827790 0.0618 MDMin: 13 16:09:56 -3836.828329 0.0341 MDMin: 14 16:09:58 -3836.828985 0.0412 MDMin: 15 16:09:58 -3836.829683 0.0391 MDMin: 16 16:10:00 -3836.830172 0.0426 MDMin: 17 16:10:01 -3836.830545 0.0277 MDMin: 18 16:10:03 -3836.831003 0.0239 MDMin: 19 16:10:03 -3836.831518 0.0420 MDMin: 20 16:10:04 -3836.831881 0.0335 MDMin: 21 16:10:05 -3836.832138 0.0200 MDMin: 22 16:10:06 -3836.832470 0.0175 MDMin: 23 16:10:06 -3836.832868 0.0293 MDMin: 24 16:10:08 -3836.833157 0.0276 MDMin: 25 16:10:08 -3836.833334 0.0124 MDMin: 26 16:10:09 -3836.833578 0.0118 MDMin: 27 16:10:09 -3836.833893 0.0186 MDMin: 28 16:10:11 -3836.834133 0.0228 MDMin: 29 16:10:12 -3836.834257 0.0086 MDMin: 30 16:10:14 -3836.834437 0.0093 MDMin: 31 16:10:15 -3836.834684 0.0129 MDMin: 32 16:10:17 -3836.834888 0.0180 MDMin: 33 16:10:18 -3836.834979 0.0071 MDMin: 34 16:10:19 -3836.835108 0.0076 MDMin: 35 16:10:20 -3836.835291 0.0090 MDMin: 36 16:10:21 -3836.835457 0.0141 MDMin: 37 16:10:22 -3836.835530 0.0059 MDMin: 38 16:10:23 -3836.835617 0.0063 MDMin: 39 16:10:24 -3836.835741 0.0064 MDMin: 40 16:10:26 -3836.835873 0.0105 MDMin: 41 16:10:27 -3836.835938 0.0073 MDMin: 42 16:10:28 -3836.835993 0.0053 MDMin: 43 16:10:30 -3836.836080 0.0046 MDMin: 44 16:10:30 -3836.836187 0.0074 MDMin: 45 16:10:31 -3836.836262 0.0106 MDMin: 46 16:10:32 -3836.836295 0.0044 MDMin: 47 16:10:33 -3836.836360 0.0040 MDMin: 48 16:10:34 -3836.836454 0.0043 MDMin: 49 16:10:34 -3836.836554 0.0122 MDMin: 50 16:10:36 -3836.836588 0.0063 MDMin: 51 16:10:37 -3836.836606 0.0035 MDMin: 52 16:10:38 -3836.836651 0.0032 MDMin: 53 16:10:39 -3836.836721 0.0034 MDMin: 54 16:10:40 -3836.836792 0.0104 MDMin: 55 16:10:41 -3836.836818 0.0068 MDMin: 56 16:10:42 -3836.836828 0.0030 MDMin: 57 16:10:43 -3836.836859 0.0033 MDMin: 58 16:10:44 -3836.836897 0.0054 MDMin: 59 16:10:45 -3836.836922 0.0063 MDMin: 60 16:10:46 -3836.836936 0.0026 MDMin: 61 16:10:46 -3836.836960 0.0023 MDMin: 62 16:10:48 -3836.836995 0.0027 MDMin: 63 16:10:48 -3836.837026 0.0056 MDMin: 64 16:10:49 -3836.837037 0.0023 MDMin: 65 16:10:50 -3836.837051 0.0020 MDMin: 66 16:10:51 -3836.837072 0.0021 MDMin: 67 16:10:52 -3836.837095 0.0039 MDMin: 68 16:10:53 -3836.837107 0.0031 MDMin: 69 16:10:54 -3836.837114 0.0018 MDMin: 70 16:10:55 -3836.837129 0.0018 MDMin: 71 16:10:56 -3836.837150 0.0017 MDMin: 72 16:10:57 -3836.837171 0.0042 MDMin: 73 16:10:57 -3836.837178 0.0020 MDMin: 74 16:10:58 -3836.837182 0.0015 MDMin: 75 16:10:59 -3836.837193 0.0015 MDMin: 76 16:11:00 -3836.837208 0.0013 MDMin: 77 16:11:00 -3836.837228 0.0025 MDMin: 78 16:11:01 -3836.837243 0.0080 MDMin: 79 16:11:02 -3836.837246 0.0022 MDMin: 80 16:11:03 -3836.837254 0.0041 MDMin: 81 16:11:04 -3836.837258 0.0019 MDMin: 82 16:11:05 -3836.837261 0.0011 MDMin: 83 16:11:06 -3836.837268 0.0011 MDMin: 84 16:11:06 -3836.837275 0.0018 MDMin: 85 16:11:07 -3836.837280 0.0022 MDMin: 86 16:11:08 -3836.837283 0.0010 Optimization terminated successfully. Current function value: 3836.830166 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5706149032162102 Migration Energy: 1.1877815143338921 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.1895443035148219, 1.5708918957157039] [5, 1.1882705902116868, 1.5706917637139668] [6, 1.1877815143338921, 1.5706149032162102] [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: [1.1895443035148219, 1.1882705902116868] Fitting Results: (array([1.18693424, 0.16704437]), 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: [1.1882705902116868, 1.1877815143338921] Fitting Results: (array([1.18710971, 0.14511043]), 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: [1.1895443035148219, 1.1882705902116868, 1.1877815143338921] Fitting Results: (array([1.18701141, 0.16146661]), array([1.66880476e-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: [1.5708918957157039, 1.5706917637139668] Fitting Results: (array([1.57048179, 0.02624682]), 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: [1.5706917637139668, 1.5706149032162102] Fitting Results: (array([1.57050933, 0.02280476]), 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: [1.5708918957157039, 1.5706917637139668, 1.5706149032162102] Fitting Results: (array([1.5704939 , 0.02537151]), array([4.1096819e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1871097068094492, 9.829722319376621e-05] Vacancy Formation Energy: [1.570509325609402, 1.5425618572928457e-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" 1.1871097068094492 "source-unit" "eV" "source-std-uncert-value" 9.829722319376621e-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" 3.520024351775646 "source-unit" "angstrom" } "host-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-c" { "source-value" 3.520024351775646 "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" [ "Ni" ] } } { "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" 1.570509325609402 "source-unit" "eV" "source-std-uncert-value" 1.5425618572928457e-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" 3.520024351775646 "source-unit" "angstrom" } "host-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "host-c" { "source-value" 3.520024351775646 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.796470743442274 "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" 3.520024351775646 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.520024351775646 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.520024351775646 "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" [ "Ni" ] } } ]