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: Pb EAM_Dynamo_Zhou_Johnson_Pb__MO_116920074573_004 fcc [4.949355554579999] 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 14:40:53 -513.809844 0.7885 MDMin: 1 14:40:54 -513.858280 0.7142 MDMin: 2 14:40:54 -513.969976 0.5200 MDMin: 3 14:40:54 -514.075413 0.2795 MDMin: 4 14:40:54 -514.136941 0.0878 MDMin: 5 14:40:54 -514.167993 0.0425 MDMin: 6 14:40:54 -514.184066 0.0261 MDMin: 7 14:40:55 -514.191698 0.0267 MDMin: 8 14:40:55 -514.194014 0.0391 MDMin: 9 14:40:55 -514.194421 0.0324 MDMin: 10 14:40:55 -514.195049 0.0215 MDMin: 11 14:40:55 -514.195698 0.0118 MDMin: 12 14:40:55 -514.196405 0.0096 MDMin: 13 14:40:55 -514.197199 0.0092 MDMin: 14 14:40:55 -514.198063 0.0087 MDMin: 15 14:40:56 -514.198957 0.0083 MDMin: 16 14:40:56 -514.199898 0.0079 MDMin: 17 14:40:56 -514.200827 0.0073 MDMin: 18 14:40:56 -514.201762 0.0069 MDMin: 19 14:40:56 -514.202649 0.0062 MDMin: 20 14:40:56 -514.203489 0.0069 MDMin: 21 14:40:57 -514.204087 0.0179 MDMin: 22 14:40:57 -514.204372 0.0073 MDMin: 23 14:40:57 -514.204472 0.0051 MDMin: 24 14:40:57 -514.204600 0.0050 MDMin: 25 14:40:57 -514.204752 0.0048 MDMin: 26 14:40:57 -514.204924 0.0047 MDMin: 27 14:40:57 -514.205111 0.0045 MDMin: 28 14:40:58 -514.205310 0.0043 MDMin: 29 14:40:58 -514.205521 0.0041 MDMin: 30 14:40:58 -514.205732 0.0038 MDMin: 31 14:40:58 -514.205950 0.0036 MDMin: 32 14:40:58 -514.206152 0.0036 MDMin: 33 14:40:58 -514.206319 0.0073 MDMin: 34 14:40:58 -514.206383 0.0034 MDMin: 35 14:40:59 -514.206421 0.0029 MDMin: 36 14:40:59 -514.206465 0.0028 MDMin: 37 14:40:59 -514.206517 0.0027 MDMin: 38 14:40:59 -514.206574 0.0026 MDMin: 39 14:40:59 -514.206637 0.0025 MDMin: 40 14:40:59 -514.206705 0.0024 MDMin: 41 14:40:59 -514.206772 0.0023 MDMin: 42 14:40:59 -514.206839 0.0021 MDMin: 43 14:41:00 -514.206906 0.0024 MDMin: 44 14:41:00 -514.206962 0.0037 MDMin: 45 14:41:00 -514.207002 0.0052 MDMin: 46 14:41:00 -514.207022 0.0023 MDMin: 47 14:41:00 -514.207037 0.0017 MDMin: 48 14:41:00 -514.207054 0.0016 MDMin: 49 14:41:00 -514.207072 0.0016 MDMin: 50 14:41:01 -514.207092 0.0015 MDMin: 51 14:41:01 -514.207112 0.0015 MDMin: 52 14:41:01 -514.207134 0.0014 MDMin: 53 14:41:01 -514.207156 0.0014 MDMin: 54 14:41:01 -514.207177 0.0016 MDMin: 55 14:41:01 -514.207191 0.0022 MDMin: 56 14:41:01 -514.207197 0.0012 MDMin: 57 14:41:02 -514.207203 0.0012 MDMin: 58 14:41:02 -514.207210 0.0011 MDMin: 59 14:41:02 -514.207218 0.0011 MDMin: 60 14:41:02 -514.207226 0.0010 MDMin: 61 14:41:02 -514.207236 0.0010 Optimization terminated successfully. Current function value: 514.205567 Iterations: 15 Function evaluations: 30 Formation Energy: 0.593148224224 Migration Energy: 0.300790937361 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 14:41:05 -1006.686036 0.7942 MDMin: 1 14:41:06 -1006.735146 0.7190 MDMin: 2 14:41:06 -1006.848255 0.5224 MDMin: 3 14:41:06 -1006.954619 0.2797 MDMin: 4 14:41:06 -1007.016423 0.0872 MDMin: 5 14:41:06 -1007.047538 0.0429 MDMin: 6 14:41:07 -1007.063643 0.0261 MDMin: 7 14:41:07 -1007.071008 0.0268 MDMin: 8 14:41:07 -1007.073044 0.0369 MDMin: 9 14:41:07 -1007.073282 0.0333 MDMin: 10 14:41:07 -1007.073815 0.0246 MDMin: 11 14:41:08 -1007.074428 0.0151 MDMin: 12 14:41:08 -1007.075029 0.0094 MDMin: 13 14:41:08 -1007.075694 0.0089 MDMin: 14 14:41:09 -1007.076419 0.0083 MDMin: 15 14:41:09 -1007.077186 0.0078 MDMin: 16 14:41:09 -1007.077972 0.0073 MDMin: 17 14:41:10 -1007.078787 0.0067 MDMin: 18 14:41:10 -1007.079575 0.0062 MDMin: 19 14:41:10 -1007.080368 0.0057 MDMin: 20 14:41:11 -1007.081129 0.0053 MDMin: 21 14:41:11 -1007.081833 0.0116 MDMin: 22 14:41:11 -1007.082229 0.0216 MDMin: 23 14:41:12 -1007.082244 0.0189 MDMin: 24 14:41:12 -1007.082290 0.0121 MDMin: 25 14:41:12 -1007.082377 0.0046 MDMin: 26 14:41:12 -1007.082502 0.0047 MDMin: 27 14:41:12 -1007.082651 0.0045 MDMin: 28 14:41:13 -1007.082820 0.0044 MDMin: 29 14:41:13 -1007.083011 0.0042 MDMin: 30 14:41:13 -1007.083219 0.0041 MDMin: 31 14:41:13 -1007.083439 0.0039 MDMin: 32 14:41:14 -1007.083673 0.0038 MDMin: 33 14:41:14 -1007.083909 0.0036 MDMin: 34 14:41:14 -1007.084155 0.0035 MDMin: 35 14:41:14 -1007.084384 0.0040 MDMin: 36 14:41:15 -1007.084568 0.0078 MDMin: 37 14:41:15 -1007.084648 0.0031 MDMin: 38 14:41:15 -1007.084703 0.0030 MDMin: 39 14:41:16 -1007.084767 0.0029 MDMin: 40 14:41:16 -1007.084839 0.0028 MDMin: 41 14:41:17 -1007.084917 0.0028 MDMin: 42 14:41:17 -1007.085006 0.0027 MDMin: 43 14:41:17 -1007.085099 0.0026 MDMin: 44 14:41:17 -1007.085201 0.0025 MDMin: 45 14:41:17 -1007.085302 0.0024 MDMin: 46 14:41:18 -1007.085404 0.0027 MDMin: 47 14:41:18 -1007.085489 0.0050 MDMin: 48 14:41:18 -1007.085523 0.0023 MDMin: 49 14:41:18 -1007.085551 0.0021 MDMin: 50 14:41:19 -1007.085582 0.0021 MDMin: 51 14:41:19 -1007.085619 0.0020 MDMin: 52 14:41:19 -1007.085660 0.0020 MDMin: 53 14:41:19 -1007.085703 0.0019 MDMin: 54 14:41:20 -1007.085752 0.0018 MDMin: 55 14:41:20 -1007.085801 0.0018 MDMin: 56 14:41:21 -1007.085853 0.0017 MDMin: 57 14:41:21 -1007.085902 0.0017 MDMin: 58 14:41:21 -1007.085948 0.0025 MDMin: 59 14:41:21 -1007.085975 0.0029 MDMin: 60 14:41:21 -1007.085983 0.0016 MDMin: 61 14:41:22 -1007.085995 0.0015 MDMin: 62 14:41:22 -1007.086008 0.0014 MDMin: 63 14:41:22 -1007.086025 0.0014 MDMin: 64 14:41:22 -1007.086043 0.0014 MDMin: 65 14:41:22 -1007.086065 0.0013 MDMin: 66 14:41:23 -1007.086086 0.0013 MDMin: 67 14:41:23 -1007.086108 0.0013 MDMin: 68 14:41:23 -1007.086131 0.0012 MDMin: 69 14:41:23 -1007.086154 0.0014 MDMin: 70 14:41:24 -1007.086177 0.0020 MDMin: 71 14:41:24 -1007.086193 0.0027 MDMin: 72 14:41:24 -1007.086207 0.0013 MDMin: 73 14:41:24 -1007.086212 0.0011 MDMin: 74 14:41:25 -1007.086219 0.0010 MDMin: 75 14:41:25 -1007.086225 0.0010 MDMin: 76 14:41:25 -1007.086234 0.0010 MDMin: 77 14:41:26 -1007.086242 0.0010 Optimization terminated successfully. Current function value: 1007.084571 Iterations: 15 Function evaluations: 30 Formation Energy: 0.592274083354 Migration Energy: 0.302188026945 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:41:32 -1741.964949 0.7948 MDMin: 1 14:41:32 -1742.014126 0.7194 MDMin: 2 14:41:32 -1742.127320 0.5226 MDMin: 3 14:41:33 -1742.233770 0.2796 MDMin: 4 14:41:33 -1742.295559 0.0870 MDMin: 5 14:41:33 -1742.326642 0.0430 MDMin: 6 14:41:34 -1742.342733 0.0260 MDMin: 7 14:41:34 -1742.350068 0.0268 MDMin: 8 14:41:35 -1742.352081 0.0363 MDMin: 9 14:41:36 -1742.352319 0.0329 MDMin: 10 14:41:36 -1742.352855 0.0243 MDMin: 11 14:41:36 -1742.353471 0.0150 MDMin: 12 14:41:37 -1742.354053 0.0094 MDMin: 13 14:41:38 -1742.354692 0.0089 MDMin: 14 14:41:38 -1742.355386 0.0083 MDMin: 15 14:41:39 -1742.356125 0.0077 MDMin: 16 14:41:39 -1742.356883 0.0071 MDMin: 17 14:41:39 -1742.357657 0.0065 MDMin: 18 14:41:40 -1742.358399 0.0060 MDMin: 19 14:41:40 -1742.359138 0.0053 MDMin: 20 14:41:41 -1742.359825 0.0056 MDMin: 21 14:41:41 -1742.360387 0.0155 MDMin: 22 14:41:41 -1742.360649 0.0113 MDMin: 23 14:41:42 -1742.360692 0.0078 MDMin: 24 14:41:42 -1742.360766 0.0042 MDMin: 25 14:41:43 -1742.360867 0.0042 MDMin: 26 14:41:43 -1742.360990 0.0041 MDMin: 27 14:41:44 -1742.361134 0.0040 MDMin: 28 14:41:44 -1742.361295 0.0038 MDMin: 29 14:41:44 -1742.361475 0.0037 MDMin: 30 14:41:45 -1742.361672 0.0036 MDMin: 31 14:41:45 -1742.361877 0.0034 MDMin: 32 14:41:46 -1742.362090 0.0032 MDMin: 33 14:41:46 -1742.362307 0.0031 MDMin: 34 14:41:46 -1742.362530 0.0029 MDMin: 35 14:41:47 -1742.362739 0.0049 MDMin: 36 14:41:47 -1742.362895 0.0099 MDMin: 37 14:41:48 -1742.362937 0.0026 MDMin: 38 14:41:48 -1742.362993 0.0026 MDMin: 39 14:41:48 -1742.363060 0.0025 MDMin: 40 14:41:49 -1742.363133 0.0024 MDMin: 41 14:41:49 -1742.363216 0.0024 MDMin: 42 14:41:49 -1742.363303 0.0023 MDMin: 43 14:41:50 -1742.363397 0.0022 MDMin: 44 14:41:50 -1742.363496 0.0022 MDMin: 45 14:41:50 -1742.363597 0.0028 MDMin: 46 14:41:51 -1742.363689 0.0056 MDMin: 47 14:41:51 -1742.363734 0.0034 MDMin: 48 14:41:52 -1742.363762 0.0020 MDMin: 49 14:41:52 -1742.363795 0.0019 MDMin: 50 14:41:52 -1742.363834 0.0019 MDMin: 51 14:41:53 -1742.363878 0.0019 MDMin: 52 14:41:53 -1742.363927 0.0018 MDMin: 53 14:41:54 -1742.363980 0.0018 MDMin: 54 14:41:54 -1742.364037 0.0017 MDMin: 55 14:41:54 -1742.364099 0.0017 MDMin: 56 14:41:55 -1742.364162 0.0016 MDMin: 57 14:41:55 -1742.364228 0.0016 MDMin: 58 14:41:56 -1742.364292 0.0032 MDMin: 59 14:41:56 -1742.364341 0.0057 MDMin: 60 14:41:56 -1742.364358 0.0015 MDMin: 61 14:41:57 -1742.364378 0.0015 MDMin: 62 14:41:57 -1742.364400 0.0014 MDMin: 63 14:41:57 -1742.364425 0.0014 MDMin: 64 14:41:58 -1742.364455 0.0014 MDMin: 65 14:41:58 -1742.364484 0.0014 MDMin: 66 14:41:59 -1742.364520 0.0013 MDMin: 67 14:42:00 -1742.364553 0.0013 MDMin: 68 14:42:00 -1742.364588 0.0013 MDMin: 69 14:42:01 -1742.364621 0.0014 MDMin: 70 14:42:01 -1742.364650 0.0019 MDMin: 71 14:42:01 -1742.364665 0.0013 MDMin: 72 14:42:02 -1742.364677 0.0012 MDMin: 73 14:42:02 -1742.364690 0.0012 MDMin: 74 14:42:03 -1742.364704 0.0012 MDMin: 75 14:42:03 -1742.364721 0.0011 MDMin: 76 14:42:03 -1742.364740 0.0011 MDMin: 77 14:42:04 -1742.364758 0.0011 MDMin: 78 14:42:04 -1742.364779 0.0011 MDMin: 79 14:42:05 -1742.364800 0.0012 MDMin: 80 14:42:05 -1742.364817 0.0017 MDMin: 81 14:42:06 -1742.364827 0.0012 MDMin: 82 14:42:07 -1742.364834 0.0010 MDMin: 83 14:42:07 -1742.364844 0.0010 MDMin: 84 14:42:08 -1742.364855 0.0010 Optimization terminated successfully. Current function value: 1742.363179 Iterations: 15 Function evaluations: 30 Formation Energy: 0.592112098635 Migration Energy: 0.303036482181 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3007909373612847, 0.5931482242244783] [5, 0.3021880269451458, 0.5922740833540274] [6, 0.303036482180687, 0.5921120986349706] [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: [0.3007909373612847, 0.3021880269451458] Fitting Results: (array([ 0.30365383, -0.18322486]), 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: [0.3021880269451458, 0.303036482180687] Fitting Results: (array([ 0.30420194, -0.25173947]), 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: [0.3007909373612847, 0.3021880269451458, 0.303036482180687] Fitting Results: (array([ 0.30389489, -0.20064799]), array([1.62831496e-08]), 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: [0.5931482242244783, 0.5922740833540274] Fitting Results: (array([0.59135695, 0.11464143]), 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: [0.5922740833540274, 0.5921120986349706] Fitting Results: (array([0.59188959, 0.0480614 ]), 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: [0.5931482242244783, 0.5922740833540274, 0.5921120986349706] Fitting Results: (array([0.59159121, 0.09771026]), array([1.53765905e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3042019426690679, 0.0003111452054426099] Vacancy Formation Energy: [0.5918895921527499, 0.00030049399155499033] FIRE Uncertainty: 3.55880149527e-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" 0.3042019426690679 "source-unit" "eV" "source-std-uncert-value" 0.0003111452054426099 } "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" 4.949355554579999 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554579999 "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" [ "Pb" ] } } { "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" 0.5918895921527499 "source-unit" "eV" "source-std-uncert-value" 0.00030049399155499033 } "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" 4.949355554579999 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355554579999 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.079992246233287 "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" 4.949355554579999 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355554579999 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355554579999 "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" [ "Pb" ] } } ]