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: Fe EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000 bcc [2.855279721319676] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:54:18 -1023.291614 0.7470 MDMin: 1 16:54:19 -1023.384665 0.6270 MDMin: 2 16:54:20 -1023.553561 0.3376 MDMin: 3 16:54:20 -1023.653313 0.1184 MDMin: 4 16:54:21 -1023.675520 0.1404 MDMin: 5 16:54:22 -1023.678587 0.0999 MDMin: 6 16:54:22 -1023.681055 0.0517 MDMin: 7 16:54:23 -1023.682034 0.0425 MDMin: 8 16:54:24 -1023.682823 0.0355 MDMin: 9 16:54:24 -1023.683335 0.0348 MDMin: 10 16:54:25 -1023.683545 0.0257 MDMin: 11 16:54:26 -1023.683773 0.0226 MDMin: 12 16:54:26 -1023.683997 0.0216 MDMin: 13 16:54:27 -1023.684138 0.0245 MDMin: 14 16:54:28 -1023.684208 0.0154 MDMin: 15 16:54:29 -1023.684301 0.0136 MDMin: 16 16:54:30 -1023.684406 0.0112 MDMin: 17 16:54:30 -1023.684475 0.0136 MDMin: 18 16:54:31 -1023.684496 0.0089 MDMin: 19 16:54:32 -1023.684536 0.0077 MDMin: 20 16:54:32 -1023.684585 0.0061 MDMin: 21 16:54:33 -1023.684628 0.0059 MDMin: 22 16:54:33 -1023.684642 0.0096 MDMin: 23 16:54:34 -1023.684644 0.0052 MDMin: 24 16:54:34 -1023.684651 0.0050 MDMin: 25 16:54:35 -1023.684652 0.0030 MDMin: 26 16:54:36 -1023.684657 0.0027 MDMin: 27 16:54:37 -1023.684660 0.0023 MDMin: 28 16:54:38 -1023.684663 0.0022 MDMin: 29 16:54:38 -1023.684666 0.0019 MDMin: 30 16:54:39 -1023.684667 0.0017 MDMin: 31 16:54:40 -1023.684669 0.0016 MDMin: 32 16:54:41 -1023.684670 0.0015 MDMin: 33 16:54:42 -1023.684670 0.0015 MDMin: 34 16:54:42 -1023.684671 0.0014 MDMin: 35 16:54:43 -1023.684671 0.0014 MDMin: 36 16:54:44 -1023.684671 0.0013 MDMin: 37 16:54:45 -1023.684671 0.0013 MDMin: 38 16:54:46 -1023.684671 0.0013 MDMin: 39 16:54:46 -1023.684670 0.0012 MDMin: 40 16:54:47 -1023.684670 0.0012 MDMin: 41 16:54:48 -1023.684670 0.0012 MDMin: 42 16:54:48 -1023.684669 0.0012 MDMin: 43 16:54:49 -1023.684669 0.0011 MDMin: 44 16:54:50 -1023.684668 0.0011 MDMin: 45 16:54:50 -1023.684668 0.0011 MDMin: 46 16:54:51 -1023.684667 0.0011 MDMin: 47 16:54:52 -1023.684667 0.0010 MDMin: 48 16:54:53 -1023.684666 0.0010 MDMin: 49 16:54:53 -1023.684665 0.0010 Optimization terminated successfully. Current function value: 1023.684140 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1039251197396425 Migration Energy: 0.6890081501832128 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:05 -1773.568538 0.7471 MDMin: 1 16:55:06 -1773.661544 0.6270 MDMin: 2 16:55:06 -1773.830328 0.3375 MDMin: 3 16:55:07 -1773.930070 0.1183 MDMin: 4 16:55:09 -1773.952104 0.1404 MDMin: 5 16:55:10 -1773.955130 0.1013 MDMin: 6 16:55:11 -1773.957647 0.0520 MDMin: 7 16:55:11 -1773.958681 0.0425 MDMin: 8 16:55:13 -1773.959540 0.0372 MDMin: 9 16:55:14 -1773.960121 0.0372 MDMin: 10 16:55:14 -1773.960376 0.0254 MDMin: 11 16:55:15 -1773.960637 0.0225 MDMin: 12 16:55:16 -1773.960907 0.0229 MDMin: 13 16:55:17 -1773.961099 0.0271 MDMin: 14 16:55:18 -1773.961202 0.0155 MDMin: 15 16:55:19 -1773.961320 0.0138 MDMin: 16 16:55:20 -1773.961453 0.0118 MDMin: 17 16:55:21 -1773.961555 0.0127 MDMin: 18 16:55:22 -1773.961602 0.0095 MDMin: 19 16:55:23 -1773.961660 0.0085 MDMin: 20 16:55:23 -1773.961730 0.0073 MDMin: 21 16:55:24 -1773.961788 0.0084 MDMin: 22 16:55:25 -1773.961811 0.0058 MDMin: 23 16:55:26 -1773.961837 0.0053 MDMin: 24 16:55:27 -1773.961870 0.0046 MDMin: 25 16:55:28 -1773.961902 0.0052 MDMin: 26 16:55:29 -1773.961917 0.0036 MDMin: 27 16:55:30 -1773.961926 0.0033 MDMin: 28 16:55:30 -1773.961941 0.0030 MDMin: 29 16:55:31 -1773.961960 0.0025 MDMin: 30 16:55:32 -1773.961977 0.0037 MDMin: 31 16:55:33 -1773.961982 0.0026 MDMin: 32 16:55:33 -1773.961983 0.0019 MDMin: 33 16:55:34 -1773.961988 0.0018 MDMin: 34 16:55:35 -1773.961993 0.0018 MDMin: 35 16:55:36 -1773.961996 0.0017 MDMin: 36 16:55:36 -1773.961998 0.0017 MDMin: 37 16:55:37 -1773.962000 0.0016 MDMin: 38 16:55:37 -1773.962003 0.0015 MDMin: 39 16:55:37 -1773.962005 0.0015 MDMin: 40 16:55:39 -1773.962005 0.0015 MDMin: 41 16:55:39 -1773.962006 0.0014 MDMin: 42 16:55:39 -1773.962007 0.0014 MDMin: 43 16:55:40 -1773.962008 0.0013 MDMin: 44 16:55:41 -1773.962008 0.0013 MDMin: 45 16:55:41 -1773.962008 0.0013 MDMin: 46 16:55:42 -1773.962008 0.0013 MDMin: 47 16:55:44 -1773.962008 0.0012 MDMin: 48 16:55:45 -1773.962007 0.0012 MDMin: 49 16:55:46 -1773.962007 0.0011 MDMin: 50 16:55:46 -1773.962006 0.0011 MDMin: 51 16:55:47 -1773.962006 0.0011 MDMin: 52 16:55:48 -1773.962006 0.0011 MDMin: 53 16:55:49 -1773.962005 0.0011 MDMin: 54 16:55:50 -1773.962004 0.0010 MDMin: 55 16:55:50 -1773.962003 0.0010 MDMin: 56 16:55:51 -1773.962001 0.0010 MDMin: 57 16:55:52 -1773.961999 0.0010 MDMin: 58 16:55:53 -1773.961999 0.0010 MDMin: 59 16:55:53 -1773.961998 0.0010 MDMin: 60 16:55:54 -1773.961998 0.0010 MDMin: 61 16:55:55 -1773.961997 0.0010 MDMin: 62 16:55:56 -1773.961996 0.0010 MDMin: 63 16:55:57 -1773.961995 0.0010 MDMin: 64 16:55:58 -1773.961995 0.0010 MDMin: 65 16:55:59 -1773.961994 0.0010 MDMin: 66 16:56:00 -1773.961993 0.0010 MDMin: 67 16:56:01 -1773.961992 0.0010 MDMin: 68 16:56:02 -1773.961991 0.0010 MDMin: 69 16:56:02 -1773.961991 0.0010 MDMin: 70 16:56:03 -1773.961990 0.0010 MDMin: 71 16:56:04 -1773.961989 0.0010 MDMin: 72 16:56:05 -1773.961988 0.0010 Optimization terminated successfully. Current function value: 1773.961563 Iterations: 15 Function evaluations: 30 Formation Energy: 2.1037634652655015 Migration Energy: 0.6881617716217079 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:56:14 -2820.657628 0.7472 MDMin: 1 16:56:15 -2820.750642 0.6271 MDMin: 2 16:56:16 -2820.919439 0.3376 MDMin: 3 16:56:17 -2821.019212 0.1183 MDMin: 4 16:56:18 -2821.041208 0.1404 MDMin: 5 16:56:18 -2821.044232 0.1016 MDMin: 6 16:56:19 -2821.046761 0.0522 MDMin: 7 16:56:20 -2821.047803 0.0426 MDMin: 8 16:56:21 -2821.048673 0.0375 MDMin: 9 16:56:22 -2821.049269 0.0375 MDMin: 10 16:56:24 -2821.049538 0.0253 MDMin: 11 16:56:25 -2821.049813 0.0225 MDMin: 12 16:56:25 -2821.050101 0.0236 MDMin: 13 16:56:27 -2821.050315 0.0285 MDMin: 14 16:56:28 -2821.050435 0.0154 MDMin: 15 16:56:29 -2821.050567 0.0138 MDMin: 16 16:56:30 -2821.050719 0.0119 MDMin: 17 16:56:31 -2821.050845 0.0143 MDMin: 18 16:56:32 -2821.050911 0.0094 MDMin: 19 16:56:32 -2821.050977 0.0085 MDMin: 20 16:56:33 -2821.051060 0.0074 MDMin: 21 16:56:34 -2821.051139 0.0087 MDMin: 22 16:56:35 -2821.051182 0.0066 MDMin: 23 16:56:36 -2821.051212 0.0054 MDMin: 24 16:56:38 -2821.051255 0.0048 MDMin: 25 16:56:39 -2821.051306 0.0048 MDMin: 26 16:56:39 -2821.051344 0.0074 MDMin: 27 16:56:41 -2821.051357 0.0036 MDMin: 28 16:56:42 -2821.051380 0.0033 MDMin: 29 16:56:43 -2821.051411 0.0030 MDMin: 30 16:56:44 -2821.051443 0.0041 MDMin: 31 16:56:45 -2821.051457 0.0059 MDMin: 32 16:56:46 -2821.051460 0.0028 MDMin: 33 16:56:47 -2821.051469 0.0024 MDMin: 34 16:56:48 -2821.051476 0.0020 MDMin: 35 16:56:49 -2821.051483 0.0019 MDMin: 36 16:56:50 -2821.051491 0.0019 MDMin: 37 16:56:51 -2821.051498 0.0022 MDMin: 38 16:56:52 -2821.051502 0.0017 MDMin: 39 16:56:53 -2821.051506 0.0017 MDMin: 40 16:56:53 -2821.051510 0.0016 MDMin: 41 16:56:54 -2821.051515 0.0017 MDMin: 42 16:56:55 -2821.051517 0.0015 MDMin: 43 16:56:56 -2821.051519 0.0015 MDMin: 44 16:56:56 -2821.051521 0.0015 MDMin: 45 16:56:57 -2821.051523 0.0014 MDMin: 46 16:56:58 -2821.051525 0.0014 MDMin: 47 16:56:59 -2821.051526 0.0014 MDMin: 48 16:57:00 -2821.051527 0.0013 MDMin: 49 16:57:01 -2821.051528 0.0013 MDMin: 50 16:57:02 -2821.051529 0.0013 MDMin: 51 16:57:02 -2821.051529 0.0012 MDMin: 52 16:57:04 -2821.051529 0.0012 MDMin: 53 16:57:04 -2821.051530 0.0012 MDMin: 54 16:57:06 -2821.051530 0.0012 MDMin: 55 16:57:07 -2821.051529 0.0011 MDMin: 56 16:57:08 -2821.051529 0.0011 MDMin: 57 16:57:09 -2821.051529 0.0011 MDMin: 58 16:57:10 -2821.051528 0.0011 MDMin: 59 16:57:11 -2821.051528 0.0011 MDMin: 60 16:57:12 -2821.051528 0.0011 MDMin: 61 16:57:13 -2821.051527 0.0010 MDMin: 62 16:57:14 -2821.051527 0.0010 MDMin: 63 16:57:16 -2821.051526 0.0010 MDMin: 64 16:57:17 -2821.051525 0.0010 MDMin: 65 16:57:18 -2821.051525 0.0010 MDMin: 66 16:57:19 -2821.051524 0.0010 MDMin: 67 16:57:20 -2821.051523 0.0010 MDMin: 68 16:57:21 -2821.051523 0.0010 MDMin: 69 16:57:22 -2821.051522 0.0010 MDMin: 70 16:57:23 -2821.051521 0.0010 MDMin: 71 16:57:24 -2821.051520 0.0010 MDMin: 72 16:57:25 -2821.051520 0.0010 MDMin: 73 16:57:26 -2821.051519 0.0010 MDMin: 74 16:57:27 -2821.051518 0.0010 MDMin: 75 16:57:28 -2821.051517 0.0010 MDMin: 76 16:57:29 -2821.051516 0.0010 MDMin: 77 16:57:30 -2821.051515 0.0010 MDMin: 78 16:57:30 -2821.051515 0.0010 MDMin: 79 16:57:31 -2821.051514 0.0010 MDMin: 80 16:57:32 -2821.051513 0.0010 MDMin: 81 16:57:33 -2821.051512 0.0010 MDMin: 82 16:57:35 -2821.051511 0.0010 MDMin: 83 16:57:36 -2821.051510 0.0010 MDMin: 84 16:57:36 -2821.051509 0.0010 MDMin: 85 16:57:38 -2821.051508 0.0010 MDMin: 86 16:57:39 -2821.051507 0.0010 MDMin: 87 16:57:40 -2821.051506 0.0010 MDMin: 88 16:57:41 -2821.051505 0.0010 MDMin: 89 16:57:42 -2821.051504 0.0010 Optimization terminated successfully. Current function value: 2821.051304 Iterations: 15 Function evaluations: 30 Formation Energy: 2.103730594443732 Migration Energy: 0.6875152724342115 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6890081501832128, 2.1039251197396425] [6, 0.6881617716217079, 2.1037634652655015] [7, 0.6875152724342115, 2.103730594443732] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6890081501832128, 0.6881617716217079] Fitting Results: (array([0.68699916, 0.25112331]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6881617716217079, 0.6875152724342115] Fitting Results: (array([0.68641571, 0.37714828]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6890081501832128, 0.6881617716217079, 0.6875152724342115] Fitting Results: (array([0.6867376 , 0.28770382]), array([1.32035272e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.1039251197396425, 2.1037634652655015] Fitting Results: (array([2.10354141, 0.04796342]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1037634652655015, 2.103730594443732] Fitting Results: (array([2.10367469, 0.01917585]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.1039251197396425, 2.1037634652655015, 2.103730594443732] Fitting Results: (array([2.10360116, 0.03960742]), array([6.8894809e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6864157147609894, 0.0003218902005541757] Vacancy Formation Energy: [2.1036746881641872, 7.352855367104283e-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" 0.6864157147609894 "source-unit" "eV" "source-std-uncert-value" 0.0003218902005541757 } "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" [ "bcc" ] } "host-a" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-c" { "source-value" 2.855279721319676 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 2.1036746881641872 "source-unit" "eV" "source-std-uncert-value" 7.352855367104283e-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" [ "bcc" ] } "host-a" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "host-c" { "source-value" 2.855279721319676 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.244795767307107 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855279721319676 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855279721319676 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]