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_2011_Fe__MO_255315407910_000 bcc [2.814778730273247] 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 16:54:26 -1023.412421 0.5508 MDMin: 1 16:54:27 -1023.461115 0.4869 MDMin: 2 16:54:27 -1023.556495 0.2992 MDMin: 3 16:54:27 -1023.630944 0.1122 MDMin: 4 16:54:27 -1023.669345 0.1281 MDMin: 5 16:54:28 -1023.682338 0.2057 MDMin: 6 16:54:28 -1023.683745 0.1139 MDMin: 7 16:54:29 -1023.687081 0.0707 MDMin: 8 16:54:29 -1023.689723 0.0836 MDMin: 9 16:54:30 -1023.691642 0.1372 MDMin: 10 16:54:30 -1023.692767 0.0740 MDMin: 11 16:54:31 -1023.693778 0.0594 MDMin: 12 16:54:32 -1023.694788 0.0609 MDMin: 13 16:54:32 -1023.695647 0.0639 MDMin: 14 16:54:33 -1023.696189 0.0525 MDMin: 15 16:54:33 -1023.696641 0.0284 MDMin: 16 16:54:34 -1023.697113 0.0374 MDMin: 17 16:54:35 -1023.697546 0.0442 MDMin: 18 16:54:36 -1023.697802 0.0391 MDMin: 19 16:54:37 -1023.697980 0.0145 MDMin: 20 16:54:37 -1023.698181 0.0185 MDMin: 21 16:54:38 -1023.698399 0.0264 MDMin: 22 16:54:38 -1023.698534 0.0348 MDMin: 23 16:54:39 -1023.698593 0.0050 MDMin: 24 16:54:40 -1023.698678 0.0052 MDMin: 25 16:54:41 -1023.698787 0.0084 MDMin: 26 16:54:42 -1023.698881 0.0274 MDMin: 27 16:54:42 -1023.698908 0.0109 MDMin: 28 16:54:43 -1023.698921 0.0028 MDMin: 29 16:54:44 -1023.698945 0.0027 MDMin: 30 16:54:44 -1023.698978 0.0034 MDMin: 31 16:54:45 -1023.699009 0.0122 MDMin: 32 16:54:45 -1023.699022 0.0128 MDMin: 33 16:54:46 -1023.699024 0.0059 MDMin: 34 16:54:46 -1023.699030 0.0051 MDMin: 35 16:54:47 -1023.699037 0.0031 MDMin: 36 16:54:47 -1023.699042 0.0032 MDMin: 37 16:54:48 -1023.699049 0.0039 MDMin: 38 16:54:49 -1023.699052 0.0040 MDMin: 39 16:54:49 -1023.699056 0.0020 MDMin: 40 16:54:50 -1023.699058 0.0019 MDMin: 41 16:54:50 -1023.699062 0.0024 MDMin: 42 16:54:51 -1023.699064 0.0027 MDMin: 43 16:54:51 -1023.699067 0.0014 MDMin: 44 16:54:52 -1023.699068 0.0011 MDMin: 45 16:54:53 -1023.699070 0.0012 MDMin: 46 16:54:53 -1023.699072 0.0015 MDMin: 47 16:54:54 -1023.699074 0.0013 MDMin: 48 16:54:55 -1023.699074 0.0010 Optimization terminated successfully. Current function value: 1023.696102 Iterations: 15 Function evaluations: 30 Formation Energy: 1.966892764225122 Migration Energy: 0.8272302878054916 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:00 -1773.700569 0.5499 MDMin: 1 16:55:01 -1773.749424 0.4868 MDMin: 2 16:55:02 -1773.845136 0.2995 MDMin: 3 16:55:03 -1773.919690 0.1128 MDMin: 4 16:55:03 -1773.957752 0.1285 MDMin: 5 16:55:04 -1773.970714 0.2044 MDMin: 6 16:55:05 -1773.972234 0.1060 MDMin: 7 16:55:06 -1773.975735 0.0709 MDMin: 8 16:55:07 -1773.978587 0.0786 MDMin: 9 16:55:08 -1773.980711 0.1414 MDMin: 10 16:55:09 -1773.981959 0.0830 MDMin: 11 16:55:09 -1773.983068 0.0635 MDMin: 12 16:55:10 -1773.984221 0.0616 MDMin: 13 16:55:11 -1773.985252 0.0694 MDMin: 14 16:55:12 -1773.985944 0.0608 MDMin: 15 16:55:13 -1773.986498 0.0336 MDMin: 16 16:55:14 -1773.987096 0.0398 MDMin: 17 16:55:14 -1773.987680 0.0496 MDMin: 18 16:55:15 -1773.988077 0.0505 MDMin: 19 16:55:16 -1773.988332 0.0205 MDMin: 20 16:55:17 -1773.988621 0.0217 MDMin: 21 16:55:18 -1773.988947 0.0307 MDMin: 22 16:55:19 -1773.989190 0.0439 MDMin: 23 16:55:19 -1773.989308 0.0131 MDMin: 24 16:55:20 -1773.989439 0.0116 MDMin: 25 16:55:21 -1773.989609 0.0172 MDMin: 26 16:55:22 -1773.989752 0.0328 MDMin: 27 16:55:22 -1773.989818 0.0156 MDMin: 28 16:55:23 -1773.989868 0.0062 MDMin: 29 16:55:24 -1773.989938 0.0070 MDMin: 30 16:55:24 -1773.990021 0.0149 MDMin: 31 16:55:25 -1773.990078 0.0258 MDMin: 32 16:55:26 -1773.990096 0.0026 MDMin: 33 16:55:27 -1773.990128 0.0025 MDMin: 34 16:55:28 -1773.990170 0.0039 MDMin: 35 16:55:29 -1773.990212 0.0134 MDMin: 36 16:55:30 -1773.990232 0.0192 MDMin: 37 16:55:31 -1773.990235 0.0090 MDMin: 38 16:55:32 -1773.990245 0.0077 MDMin: 39 16:55:32 -1773.990252 0.0025 MDMin: 40 16:55:33 -1773.990260 0.0025 MDMin: 41 16:55:34 -1773.990272 0.0048 MDMin: 42 16:55:35 -1773.990281 0.0081 MDMin: 43 16:55:36 -1773.990285 0.0019 MDMin: 44 16:55:36 -1773.990288 0.0014 MDMin: 45 16:55:37 -1773.990294 0.0025 MDMin: 46 16:55:38 -1773.990300 0.0048 MDMin: 47 16:55:38 -1773.990303 0.0038 MDMin: 48 16:55:39 -1773.990305 0.0011 MDMin: 49 16:55:40 -1773.990307 0.0011 MDMin: 50 16:55:41 -1773.990310 0.0011 MDMin: 51 16:55:42 -1773.990314 0.0026 MDMin: 52 16:55:43 -1773.990317 0.0029 MDMin: 53 16:55:44 -1773.990317 0.0009 Optimization terminated successfully. Current function value: 1773.987354 Iterations: 15 Function evaluations: 30 Formation Energy: 1.964860114435396 Migration Energy: 0.8240383991289946 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:55:51 -2820.804143 0.5489 MDMin: 1 16:55:52 -2820.852955 0.4861 MDMin: 2 16:55:52 -2820.948762 0.3003 MDMin: 3 16:55:53 -2821.023627 0.1126 MDMin: 4 16:55:53 -2821.062091 0.1284 MDMin: 5 16:55:55 -2821.075394 0.2080 MDMin: 6 16:55:56 -2821.076966 0.1069 MDMin: 7 16:55:56 -2821.080565 0.0711 MDMin: 8 16:55:57 -2821.083503 0.0792 MDMin: 9 16:55:58 -2821.085725 0.1437 MDMin: 10 16:55:59 -2821.087050 0.0871 MDMin: 11 16:56:00 -2821.088226 0.0658 MDMin: 12 16:56:00 -2821.089464 0.0621 MDMin: 13 16:56:01 -2821.090605 0.0718 MDMin: 14 16:56:02 -2821.091400 0.0655 MDMin: 15 16:56:03 -2821.092033 0.0371 MDMin: 16 16:56:04 -2821.092721 0.0419 MDMin: 17 16:56:04 -2821.093423 0.0527 MDMin: 18 16:56:05 -2821.093941 0.0574 MDMin: 19 16:56:06 -2821.094283 0.0273 MDMin: 20 16:56:06 -2821.094653 0.0256 MDMin: 21 16:56:07 -2821.095083 0.0344 MDMin: 22 16:56:08 -2821.095443 0.0489 MDMin: 23 16:56:09 -2821.095655 0.0263 MDMin: 24 16:56:10 -2821.095845 0.0172 MDMin: 25 16:56:11 -2821.096091 0.0208 MDMin: 26 16:56:11 -2821.096335 0.0341 MDMin: 27 16:56:12 -2821.096504 0.0338 MDMin: 28 16:56:13 -2821.096597 0.0109 MDMin: 29 16:56:13 -2821.096733 0.0105 MDMin: 30 16:56:14 -2821.096896 0.0184 MDMin: 31 16:56:15 -2821.097050 0.0353 MDMin: 32 16:56:16 -2821.097116 0.0163 MDMin: 33 16:56:16 -2821.097176 0.0070 MDMin: 34 16:56:17 -2821.097259 0.0084 MDMin: 35 16:56:18 -2821.097361 0.0173 MDMin: 36 16:56:18 -2821.097439 0.0291 MDMin: 37 16:56:19 -2821.097470 0.0041 MDMin: 38 16:56:19 -2821.097515 0.0036 MDMin: 39 16:56:20 -2821.097577 0.0073 MDMin: 40 16:56:21 -2821.097645 0.0189 MDMin: 41 16:56:22 -2821.097681 0.0239 MDMin: 42 16:56:23 -2821.097691 0.0073 MDMin: 43 16:56:24 -2821.097716 0.0070 MDMin: 44 16:56:24 -2821.097747 0.0106 MDMin: 45 16:56:25 -2821.097771 0.0135 MDMin: 46 16:56:26 -2821.097787 0.0073 MDMin: 47 16:56:27 -2821.097802 0.0052 MDMin: 48 16:56:27 -2821.097821 0.0070 MDMin: 49 16:56:28 -2821.097840 0.0109 MDMin: 50 16:56:29 -2821.097854 0.0100 MDMin: 51 16:56:30 -2821.097862 0.0039 MDMin: 52 16:56:30 -2821.097873 0.0040 MDMin: 53 16:56:31 -2821.097886 0.0065 MDMin: 54 16:56:31 -2821.097899 0.0111 MDMin: 55 16:56:32 -2821.097906 0.0053 MDMin: 56 16:56:33 -2821.097911 0.0029 MDMin: 57 16:56:34 -2821.097919 0.0034 MDMin: 58 16:56:34 -2821.097927 0.0064 MDMin: 59 16:56:35 -2821.097935 0.0086 MDMin: 60 16:56:36 -2821.097938 0.0022 MDMin: 61 16:56:37 -2821.097942 0.0018 MDMin: 62 16:56:38 -2821.097948 0.0030 MDMin: 63 16:56:39 -2821.097954 0.0060 MDMin: 64 16:56:39 -2821.097958 0.0058 MDMin: 65 16:56:40 -2821.097960 0.0010 Optimization terminated successfully. Current function value: 2821.095017 Iterations: 15 Function evaluations: 30 Formation Energy: 1.963407651223406 Migration Energy: 0.8203060067112347 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8272302878054916, 1.966892764225122] [6, 0.8240383991289946, 1.964860114435396] [7, 0.8203060067112347, 1.963407651223406] [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: [0.8272302878054916, 0.8240383991289946] Fitting Results: (array([0.81965394, 0.94704389]), 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: [0.8240383991289946, 0.8203060067112347] Fitting Results: (array([0.813958 , 2.17736606]), 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: [0.8272302878054916, 0.8240383991289946, 0.8203060067112347] Fitting Results: (array([0.81710046, 1.30416212]), array([1.25838763e-06]), 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: [1.966892764225122, 1.964860114435396] Fitting Results: (array([1.96206801, 0.60309389]), 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: [1.964860114435396, 1.963407651223406] Fitting Results: (array([1.96093732, 0.84732358]), 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: [1.966892764225122, 1.964860114435396, 1.963407651223406] Fitting Results: (array([1.96156113, 0.67398498]), array([4.95876629e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8139580007093754, 0.0031424616955786355] Vacancy Formation Energy: [1.9609373200912024, 0.0006238060652057342] 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" 0.8139580007093754 "source-unit" "eV" "source-std-uncert-value" 0.0031424616955786355 } "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" 2.814778730273247 "source-unit" "angstrom" } "host-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "host-c" { "source-value" 2.814778730273247 "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" 1.9609373200912024 "source-unit" "eV" "source-std-uncert-value" 0.0006238060652057342 } "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" 2.814778730273247 "source-unit" "angstrom" } "host-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "host-c" { "source-value" 2.814778730273247 "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" -8.244901404070523 "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" 2.814778730273247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.814778730273247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.814778730273247 "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" ] } } ]