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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [3.5196185708045964] 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 15:00:04 -1131.369431 2.349770 MDMin: 1 15:00:04 -1131.742538 1.471015 MDMin: 2 15:00:05 -1132.058220 0.337636 MDMin: 3 15:00:05 -1132.116632 0.289791 MDMin: 4 15:00:06 -1132.139733 0.138390 MDMin: 5 15:00:06 -1132.151114 0.128022 MDMin: 6 15:00:07 -1132.157833 0.082804 MDMin: 7 15:00:07 -1132.162241 0.080076 MDMin: 8 15:00:08 -1132.165482 0.055168 MDMin: 9 15:00:08 -1132.167870 0.055458 MDMin: 10 15:00:09 -1132.169655 0.053999 MDMin: 11 15:00:09 -1132.170971 0.064561 MDMin: 12 15:00:10 -1132.171848 0.062584 MDMin: 13 15:00:11 -1132.172482 0.047600 MDMin: 14 15:00:11 -1132.173037 0.044196 MDMin: 15 15:00:12 -1132.173521 0.043495 MDMin: 16 15:00:12 -1132.173919 0.036483 MDMin: 17 15:00:13 -1132.174264 0.025416 MDMin: 18 15:00:13 -1132.174584 0.027862 MDMin: 19 15:00:14 -1132.174871 0.022593 MDMin: 20 15:00:14 -1132.175107 0.020281 MDMin: 21 15:00:15 -1132.175311 0.016396 MDMin: 22 15:00:16 -1132.175503 0.013749 MDMin: 23 15:00:16 -1132.175677 0.015186 MDMin: 24 15:00:17 -1132.175818 0.011463 MDMin: 25 15:00:17 -1132.175938 0.010983 MDMin: 26 15:00:18 -1132.176053 0.009407 MDMin: 27 15:00:18 -1132.176158 0.010063 MDMin: 28 15:00:19 -1132.176243 0.009668 MDMin: 29 15:00:19 -1132.176312 0.007366 MDMin: 30 15:00:20 -1132.176381 0.008053 MDMin: 31 15:00:20 -1132.176445 0.007912 MDMin: 32 15:00:21 -1132.176496 0.008227 MDMin: 33 15:00:21 -1132.176537 0.006026 MDMin: 34 15:00:22 -1132.176577 0.006150 MDMin: 35 15:00:23 -1132.176617 0.006405 MDMin: 36 15:00:23 -1132.176648 0.006655 MDMin: 37 15:00:24 -1132.176671 0.004599 MDMin: 38 15:00:24 -1132.176695 0.004440 MDMin: 39 15:00:25 -1132.176720 0.004897 MDMin: 40 15:00:25 -1132.176740 0.005325 MDMin: 41 15:00:26 -1132.176754 0.003394 MDMin: 42 15:00:26 -1132.176768 0.003099 MDMin: 43 15:00:27 -1132.176784 0.003597 MDMin: 44 15:00:27 -1132.176797 0.004251 MDMin: 45 15:00:28 -1132.176805 0.002479 MDMin: 46 15:00:28 -1132.176814 0.002135 MDMin: 47 15:00:29 -1132.176824 0.002542 MDMin: 48 15:00:29 -1132.176833 0.003333 MDMin: 49 15:00:30 -1132.176839 0.001875 MDMin: 50 15:00:30 -1132.176844 0.001582 MDMin: 51 15:00:31 -1132.176851 0.001712 MDMin: 52 15:00:32 -1132.176858 0.002476 MDMin: 53 15:00:32 -1132.176862 0.001600 MDMin: 54 15:00:33 -1132.176865 0.001160 MDMin: 55 15:00:33 -1132.176870 0.001074 MDMin: 56 15:00:34 -1132.176876 0.001628 MDMin: 57 15:00:34 -1132.176880 0.001686 MDMin: 58 15:00:35 -1132.176881 0.000838 Optimization terminated successfully. Current function value: 1132.172190 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7012421755321157 Migration Energy: 0.8758992185419174 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:00:41 -2217.168433 2.350688 MDMin: 1 15:00:41 -2217.541792 1.471310 MDMin: 2 15:00:42 -2217.857510 0.337602 MDMin: 3 15:00:42 -2217.915873 0.289582 MDMin: 4 15:00:43 -2217.938957 0.138231 MDMin: 5 15:00:44 -2217.950338 0.127951 MDMin: 6 15:00:44 -2217.956998 0.083342 MDMin: 7 15:00:45 -2217.961320 0.080419 MDMin: 8 15:00:45 -2217.964475 0.054994 MDMin: 9 15:00:46 -2217.966780 0.055443 MDMin: 10 15:00:46 -2217.968513 0.054246 MDMin: 11 15:00:47 -2217.969800 0.064119 MDMin: 12 15:00:48 -2217.970674 0.062936 MDMin: 13 15:00:48 -2217.971336 0.048451 MDMin: 14 15:00:49 -2217.971931 0.046002 MDMin: 15 15:00:50 -2217.972463 0.046154 MDMin: 16 15:00:50 -2217.972916 0.039583 MDMin: 17 15:00:51 -2217.973320 0.028914 MDMin: 18 15:00:51 -2217.973705 0.032347 MDMin: 19 15:00:52 -2217.974060 0.026827 MDMin: 20 15:00:52 -2217.974366 0.025361 MDMin: 21 15:00:53 -2217.974638 0.021380 MDMin: 22 15:00:54 -2217.974898 0.017627 MDMin: 23 15:00:54 -2217.975143 0.019354 MDMin: 24 15:00:55 -2217.975353 0.014000 MDMin: 25 15:00:55 -2217.975536 0.013964 MDMin: 26 15:00:56 -2217.975712 0.012546 MDMin: 27 15:00:56 -2217.975880 0.013301 MDMin: 28 15:00:57 -2217.976025 0.013286 MDMin: 29 15:00:58 -2217.976149 0.010466 MDMin: 30 15:00:58 -2217.976267 0.010879 MDMin: 31 15:00:59 -2217.976384 0.009675 MDMin: 32 15:00:59 -2217.976485 0.011503 MDMin: 33 15:01:00 -2217.976569 0.008060 MDMin: 34 15:01:01 -2217.976649 0.008641 MDMin: 35 15:01:01 -2217.976728 0.007658 MDMin: 36 15:01:02 -2217.976800 0.009424 MDMin: 37 15:01:02 -2217.976858 0.006702 MDMin: 38 15:01:03 -2217.976911 0.006653 MDMin: 39 15:01:04 -2217.976965 0.005938 MDMin: 40 15:01:04 -2217.977016 0.007497 MDMin: 41 15:01:05 -2217.977056 0.005645 MDMin: 42 15:01:05 -2217.977091 0.005086 MDMin: 43 15:01:06 -2217.977128 0.004553 MDMin: 44 15:01:06 -2217.977164 0.005814 MDMin: 45 15:01:07 -2217.977192 0.004815 MDMin: 46 15:01:08 -2217.977216 0.003906 MDMin: 47 15:01:08 -2217.977240 0.003563 MDMin: 48 15:01:09 -2217.977266 0.004382 MDMin: 49 15:01:09 -2217.977287 0.004227 MDMin: 50 15:01:10 -2217.977303 0.003102 MDMin: 51 15:01:10 -2217.977319 0.002743 MDMin: 52 15:01:11 -2217.977337 0.003200 MDMin: 53 15:01:12 -2217.977353 0.003633 MDMin: 54 15:01:12 -2217.977364 0.002551 MDMin: 55 15:01:13 -2217.977375 0.002105 MDMin: 56 15:01:13 -2217.977388 0.002322 MDMin: 57 15:01:14 -2217.977400 0.002979 MDMin: 58 15:01:15 -2217.977409 0.002233 MDMin: 59 15:01:15 -2217.977416 0.001675 MDMin: 60 15:01:16 -2217.977425 0.001796 MDMin: 61 15:01:16 -2217.977434 0.002283 MDMin: 62 15:01:17 -2217.977441 0.002169 MDMin: 63 15:01:17 -2217.977446 0.001375 MDMin: 64 15:01:18 -2217.977452 0.001390 MDMin: 65 15:01:19 -2217.977460 0.001620 MDMin: 66 15:01:19 -2217.977466 0.002083 MDMin: 67 15:01:20 -2217.977470 0.001126 MDMin: 68 15:01:20 -2217.977474 0.001094 MDMin: 69 15:01:21 -2217.977480 0.001104 MDMin: 70 15:01:22 -2217.977486 0.001691 MDMin: 71 15:01:22 -2217.977489 0.000948 Optimization terminated successfully. Current function value: 2217.972753 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7010382472230958 Migration Energy: 0.8749003138045737 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:01:29 -3836.968954 2.347325 MDMin: 1 15:01:30 -3837.341454 1.469453 MDMin: 2 15:01:31 -3837.656636 0.336761 MDMin: 3 15:01:32 -3837.714882 0.289433 MDMin: 4 15:01:33 -3837.737939 0.137913 MDMin: 5 15:01:33 -3837.749320 0.127657 MDMin: 6 15:01:34 -3837.755986 0.083435 MDMin: 7 15:01:34 -3837.760312 0.080667 MDMin: 8 15:01:35 -3837.763472 0.054954 MDMin: 9 15:01:36 -3837.765765 0.055065 MDMin: 10 15:01:36 -3837.767477 0.053834 MDMin: 11 15:01:37 -3837.768743 0.063700 MDMin: 12 15:01:38 -3837.769596 0.061980 MDMin: 13 15:01:38 -3837.770242 0.047704 MDMin: 14 15:01:39 -3837.770826 0.045430 MDMin: 15 15:01:40 -3837.771346 0.045694 MDMin: 16 15:01:41 -3837.771788 0.038893 MDMin: 17 15:01:41 -3837.772186 0.028338 MDMin: 18 15:01:42 -3837.772568 0.032037 MDMin: 19 15:01:43 -3837.772923 0.026620 MDMin: 20 15:01:43 -3837.773231 0.025094 MDMin: 21 15:01:44 -3837.773506 0.021127 MDMin: 22 15:01:45 -3837.773775 0.017538 MDMin: 23 15:01:45 -3837.774029 0.019245 MDMin: 24 15:01:46 -3837.774250 0.014056 MDMin: 25 15:01:47 -3837.774445 0.013758 MDMin: 26 15:01:47 -3837.774636 0.012342 MDMin: 27 15:01:48 -3837.774822 0.013025 MDMin: 28 15:01:49 -3837.774985 0.012895 MDMin: 29 15:01:49 -3837.775127 0.010140 MDMin: 30 15:01:50 -3837.775265 0.010433 MDMin: 31 15:01:51 -3837.775402 0.009477 MDMin: 32 15:01:51 -3837.775525 0.010765 MDMin: 33 15:01:52 -3837.775630 0.008172 MDMin: 34 15:01:53 -3837.775731 0.008031 MDMin: 35 15:01:53 -3837.775833 0.007559 MDMin: 36 15:01:54 -3837.775927 0.008443 MDMin: 37 15:01:55 -3837.776006 0.006723 MDMin: 38 15:01:55 -3837.776080 0.006196 MDMin: 39 15:01:56 -3837.776156 0.005855 MDMin: 40 15:01:57 -3837.776228 0.006465 MDMin: 41 15:01:57 -3837.776289 0.005546 MDMin: 42 15:01:58 -3837.776343 0.005169 MDMin: 43 15:01:59 -3837.776399 0.004525 MDMin: 44 15:02:00 -3837.776455 0.005253 MDMin: 45 15:02:00 -3837.776503 0.004627 MDMin: 46 15:02:01 -3837.776542 0.004345 MDMin: 47 15:02:02 -3837.776583 0.003536 MDMin: 48 15:02:02 -3837.776626 0.004298 MDMin: 49 15:02:03 -3837.776664 0.003882 MDMin: 50 15:02:04 -3837.776694 0.003705 MDMin: 51 15:02:04 -3837.776724 0.002912 MDMin: 52 15:02:05 -3837.776757 0.003499 MDMin: 53 15:02:06 -3837.776787 0.003236 MDMin: 54 15:02:06 -3837.776810 0.003221 MDMin: 55 15:02:07 -3837.776832 0.002491 MDMin: 56 15:02:08 -3837.776856 0.002851 MDMin: 57 15:02:09 -3837.776880 0.002680 MDMin: 58 15:02:09 -3837.776900 0.002849 MDMin: 59 15:02:10 -3837.776915 0.002146 MDMin: 60 15:02:11 -3837.776933 0.002340 MDMin: 61 15:02:11 -3837.776952 0.002170 MDMin: 62 15:02:12 -3837.776968 0.002528 MDMin: 63 15:02:13 -3837.776980 0.001860 MDMin: 64 15:02:13 -3837.776993 0.001947 MDMin: 65 15:02:14 -3837.777008 0.001751 MDMin: 66 15:02:15 -3837.777021 0.002192 MDMin: 67 15:02:15 -3837.777031 0.001624 MDMin: 68 15:02:16 -3837.777040 0.001644 MDMin: 69 15:02:17 -3837.777051 0.001512 MDMin: 70 15:02:17 -3837.777062 0.001828 MDMin: 71 15:02:18 -3837.777071 0.001514 MDMin: 72 15:02:19 -3837.777077 0.001395 MDMin: 73 15:02:19 -3837.777085 0.001310 MDMin: 74 15:02:20 -3837.777095 0.001485 MDMin: 75 15:02:21 -3837.777103 0.001556 MDMin: 76 15:02:21 -3837.777107 0.001196 MDMin: 77 15:02:22 -3837.777113 0.001138 MDMin: 78 15:02:23 -3837.777121 0.001206 MDMin: 79 15:02:23 -3837.777128 0.001422 MDMin: 80 15:02:24 -3837.777132 0.001077 MDMin: 81 15:02:25 -3837.777136 0.000992 Optimization terminated successfully. Current function value: 3837.772379 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7009486039387411 Migration Energy: 0.8744086097785839 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8758992185419174, 1.7012421755321157] [5, 0.8749003138045737, 1.7010382472230958] [6, 0.8744086097785839, 1.7009486039387411] [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: [0.8758992185419174, 0.8749003138045737] Fitting Results: (array([0.87385228, 0.1310039 ]), 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: [0.8749003138045737, 0.8744086097785839] Fitting Results: (array([0.87373319, 0.14589021]), 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: [0.8758992185419174, 0.8749003138045737, 0.8744086097785839] Fitting Results: (array([0.87379991, 0.13478946]), array([7.68680726e-10]), 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: [1.7012421755321157, 1.7010382472230958] Fitting Results: (array([1.70082429, 0.0267447 ]), 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: [1.7010382472230958, 1.7009486039387411] Fitting Results: (array([1.70082547, 0.02659746]), 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: [1.7012421755321157, 1.7010382472230958, 1.7009486039387411] Fitting Results: (array([1.70082481, 0.02670725]), array([7.5199256e-14]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8737331921604664, 6.671315509987341e-05] Vacancy Formation Energy: [1.7008254675591332, 6.598500543741892e-07] 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" 0.8737331921604664 "source-unit" "eV" "source-std-uncert-value" 6.671315509987341e-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" 3.5196185708045964 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196185708045964 "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" 1.7008254675591332 "source-unit" "eV" "source-std-uncert-value" 6.598500543741892e-07 } "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" 3.5196185708045964 "source-unit" "angstrom" } "host-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "host-c" { "source-value" 3.5196185708045964 "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" -17.799989507682636 "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" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5196185708045964 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5196185708045964 "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" ] } } ]