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 MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002 fcc [4.94974747300148] 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 11:37:10 -518.521903 1.0503 MDMin: 1 11:37:11 -518.606720 0.9179 MDMin: 2 11:37:11 -518.784886 0.5957 MDMin: 3 11:37:12 -518.922498 0.2494 MDMin: 4 11:37:13 -518.984771 0.0851 MDMin: 5 11:37:13 -519.010118 0.0489 MDMin: 6 11:37:14 -519.021134 0.0389 MDMin: 7 11:37:14 -519.025458 0.0465 MDMin: 8 11:37:15 -519.027217 0.0202 MDMin: 9 11:37:16 -519.028687 0.0146 MDMin: 10 11:37:17 -519.030132 0.0133 MDMin: 11 11:37:19 -519.031521 0.0188 MDMin: 12 11:37:19 -519.032712 0.0299 MDMin: 13 11:37:20 -519.033414 0.0286 MDMin: 14 11:37:21 -519.033748 0.0100 MDMin: 15 11:37:22 -519.034153 0.0091 MDMin: 16 11:37:23 -519.034624 0.0087 MDMin: 17 11:37:24 -519.035145 0.0081 MDMin: 18 11:37:25 -519.035697 0.0075 MDMin: 19 11:37:26 -519.036259 0.0069 MDMin: 20 11:37:27 -519.036813 0.0061 MDMin: 21 11:37:28 -519.037331 0.0099 MDMin: 22 11:37:30 -519.037713 0.0296 MDMin: 23 11:37:31 -519.037770 0.0094 MDMin: 24 11:37:32 -519.037869 0.0049 MDMin: 25 11:37:33 -519.037968 0.0044 MDMin: 26 11:37:34 -519.038089 0.0042 MDMin: 27 11:37:35 -519.038216 0.0039 MDMin: 28 11:37:36 -519.038339 0.0037 MDMin: 29 11:37:37 -519.038476 0.0036 MDMin: 30 11:37:37 -519.038593 0.0056 MDMin: 31 11:37:38 -519.038678 0.0082 MDMin: 32 11:37:39 -519.038714 0.0026 MDMin: 33 11:37:40 -519.038749 0.0023 MDMin: 34 11:37:41 -519.038787 0.0022 MDMin: 35 11:37:42 -519.038831 0.0022 MDMin: 36 11:37:44 -519.038872 0.0024 MDMin: 37 11:37:45 -519.038918 0.0029 MDMin: 38 11:37:46 -519.038955 0.0034 MDMin: 39 11:37:47 -519.038987 0.0038 MDMin: 40 11:37:47 -519.039001 0.0016 MDMin: 41 11:37:48 -519.039014 0.0015 MDMin: 42 11:37:49 -519.039027 0.0016 MDMin: 43 11:37:50 -519.039041 0.0017 MDMin: 44 11:37:51 -519.039057 0.0019 MDMin: 45 11:37:51 -519.039071 0.0020 MDMin: 46 11:37:53 -519.039086 0.0021 MDMin: 47 11:37:53 -519.039096 0.0018 MDMin: 48 11:37:54 -519.039105 0.0009 Optimization terminated successfully. Current function value: 519.035192 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5850588736739155 Migration Energy: 0.5797491778910171 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:37:56 -1016.281385 1.0512 MDMin: 1 11:37:57 -1016.366347 0.9185 MDMin: 2 11:37:59 -1016.544726 0.5956 MDMin: 3 11:38:00 -1016.682326 0.2488 MDMin: 4 11:38:00 -1016.744462 0.0848 MDMin: 5 11:38:01 -1016.769593 0.0490 MDMin: 6 11:38:02 -1016.780433 0.0391 MDMin: 7 11:38:03 -1016.784563 0.0459 MDMin: 8 11:38:04 -1016.786242 0.0196 MDMin: 9 11:38:05 -1016.787576 0.0147 MDMin: 10 11:38:07 -1016.788881 0.0127 MDMin: 11 11:38:08 -1016.790129 0.0171 MDMin: 12 11:38:10 -1016.791201 0.0277 MDMin: 13 11:38:12 -1016.791829 0.0289 MDMin: 14 11:38:12 -1016.792102 0.0090 MDMin: 15 11:38:13 -1016.792449 0.0082 MDMin: 16 11:38:14 -1016.792858 0.0077 MDMin: 17 11:38:15 -1016.793317 0.0072 MDMin: 18 11:38:16 -1016.793804 0.0067 MDMin: 19 11:38:17 -1016.794293 0.0063 MDMin: 20 11:38:19 -1016.794820 0.0059 MDMin: 21 11:38:20 -1016.795318 0.0097 MDMin: 22 11:38:22 -1016.795690 0.0210 MDMin: 23 11:38:23 -1016.795805 0.0048 MDMin: 24 11:38:24 -1016.795941 0.0044 MDMin: 25 11:38:26 -1016.796100 0.0042 MDMin: 26 11:38:27 -1016.796271 0.0040 MDMin: 27 11:38:28 -1016.796462 0.0038 MDMin: 28 11:38:29 -1016.796665 0.0035 MDMin: 29 11:38:30 -1016.796868 0.0038 MDMin: 30 11:38:32 -1016.797069 0.0056 MDMin: 31 11:38:32 -1016.797227 0.0111 MDMin: 32 11:38:33 -1016.797300 0.0032 MDMin: 33 11:38:34 -1016.797353 0.0027 MDMin: 34 11:38:35 -1016.797417 0.0026 MDMin: 35 11:38:35 -1016.797487 0.0025 MDMin: 36 11:38:37 -1016.797568 0.0024 MDMin: 37 11:38:38 -1016.797648 0.0025 MDMin: 38 11:38:39 -1016.797735 0.0033 MDMin: 39 11:38:40 -1016.797806 0.0058 MDMin: 40 11:38:42 -1016.797857 0.0049 MDMin: 41 11:38:43 -1016.797887 0.0020 MDMin: 42 11:38:44 -1016.797916 0.0019 MDMin: 43 11:38:45 -1016.797953 0.0018 MDMin: 44 11:38:46 -1016.797994 0.0019 MDMin: 45 11:38:47 -1016.798035 0.0022 MDMin: 46 11:38:48 -1016.798083 0.0026 MDMin: 47 11:38:49 -1016.798121 0.0030 MDMin: 48 11:38:51 -1016.798158 0.0039 MDMin: 49 11:38:52 -1016.798177 0.0018 MDMin: 50 11:38:54 -1016.798191 0.0016 MDMin: 51 11:38:55 -1016.798209 0.0014 MDMin: 52 11:38:57 -1016.798228 0.0016 MDMin: 53 11:38:58 -1016.798248 0.0018 MDMin: 54 11:39:00 -1016.798272 0.0020 MDMin: 55 11:39:01 -1016.798291 0.0023 MDMin: 56 11:39:02 -1016.798313 0.0018 MDMin: 57 11:39:03 -1016.798327 0.0020 MDMin: 58 11:39:04 -1016.798338 0.0013 MDMin: 59 11:39:05 -1016.798349 0.0014 MDMin: 60 11:39:06 -1016.798357 0.0014 MDMin: 61 11:39:07 -1016.798369 0.0009 Optimization terminated successfully. Current function value: 1016.794427 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5842519136039073 Migration Energy: 0.5813214934752295 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:39:11 -1758.836618 1.0571 MDMin: 1 11:39:13 -1758.922504 0.9230 MDMin: 2 11:39:15 -1759.102540 0.5973 MDMin: 3 11:39:16 -1759.240992 0.2484 MDMin: 4 11:39:18 -1759.303502 0.0853 MDMin: 5 11:39:19 -1759.328920 0.0496 MDMin: 6 11:39:20 -1759.339985 0.0393 MDMin: 7 11:39:22 -1759.344251 0.0467 MDMin: 8 11:39:24 -1759.345993 0.0200 MDMin: 9 11:39:26 -1759.347358 0.0146 MDMin: 10 11:39:27 -1759.348681 0.0129 MDMin: 11 11:39:28 -1759.349924 0.0185 MDMin: 12 11:39:30 -1759.350952 0.0299 MDMin: 13 11:39:31 -1759.351495 0.0253 MDMin: 14 11:39:32 -1759.351755 0.0090 MDMin: 15 11:39:33 -1759.352084 0.0082 MDMin: 16 11:39:34 -1759.352469 0.0077 MDMin: 17 11:39:35 -1759.352897 0.0071 MDMin: 18 11:39:37 -1759.353344 0.0065 MDMin: 19 11:39:38 -1759.353791 0.0060 MDMin: 20 11:39:39 -1759.354270 0.0058 MDMin: 21 11:39:41 -1759.354712 0.0101 MDMin: 22 11:39:41 -1759.355028 0.0206 MDMin: 23 11:39:42 -1759.355112 0.0044 MDMin: 24 11:39:44 -1759.355234 0.0042 MDMin: 25 11:39:45 -1759.355375 0.0038 MDMin: 26 11:39:46 -1759.355526 0.0037 MDMin: 27 11:39:47 -1759.355703 0.0034 MDMin: 28 11:39:49 -1759.355881 0.0033 MDMin: 29 11:39:50 -1759.356075 0.0036 MDMin: 30 11:39:50 -1759.356258 0.0051 MDMin: 31 11:39:52 -1759.356416 0.0092 MDMin: 32 11:39:54 -1759.356486 0.0042 MDMin: 33 11:39:55 -1759.356535 0.0024 MDMin: 34 11:39:57 -1759.356596 0.0023 MDMin: 35 11:39:58 -1759.356666 0.0022 MDMin: 36 11:39:59 -1759.356748 0.0022 MDMin: 37 11:40:00 -1759.356834 0.0022 MDMin: 38 11:40:01 -1759.356932 0.0026 MDMin: 39 11:40:02 -1759.357026 0.0032 MDMin: 40 11:40:04 -1759.357125 0.0046 MDMin: 41 11:40:05 -1759.357197 0.0069 MDMin: 42 11:40:07 -1759.357239 0.0031 MDMin: 43 11:40:09 -1759.357272 0.0016 MDMin: 44 11:40:10 -1759.357308 0.0016 MDMin: 45 11:40:11 -1759.357350 0.0016 MDMin: 46 11:40:12 -1759.357398 0.0019 MDMin: 47 11:40:12 -1759.357446 0.0021 MDMin: 48 11:40:13 -1759.357501 0.0022 MDMin: 49 11:40:15 -1759.357548 0.0036 MDMin: 50 11:40:17 -1759.357588 0.0042 MDMin: 51 11:40:18 -1759.357614 0.0020 MDMin: 52 11:40:19 -1759.357636 0.0014 MDMin: 53 11:40:21 -1759.357663 0.0015 MDMin: 54 11:40:21 -1759.357689 0.0016 MDMin: 55 11:40:23 -1759.357722 0.0012 MDMin: 56 11:40:24 -1759.357753 0.0014 MDMin: 57 11:40:26 -1759.357786 0.0022 MDMin: 58 11:40:27 -1759.357817 0.0032 MDMin: 59 11:40:28 -1759.357838 0.0025 MDMin: 60 11:40:30 -1759.357856 0.0011 MDMin: 61 11:40:30 -1759.357870 0.0015 MDMin: 62 11:40:32 -1759.357890 0.0016 MDMin: 63 11:40:33 -1759.357910 0.0018 MDMin: 64 11:40:34 -1759.357930 0.0020 MDMin: 65 11:40:35 -1759.357953 0.0023 MDMin: 66 11:40:36 -1759.357971 0.0024 MDMin: 67 11:40:37 -1759.357990 0.0020 MDMin: 68 11:40:38 -1759.358002 0.0015 MDMin: 69 11:40:39 -1759.358013 0.0013 MDMin: 70 11:40:39 -1759.358024 0.0014 MDMin: 71 11:40:41 -1759.358034 0.0015 MDMin: 72 11:40:42 -1759.358046 0.0016 MDMin: 73 11:40:43 -1759.358056 0.0017 MDMin: 74 11:40:44 -1759.358069 0.0011 MDMin: 75 11:40:45 -1759.358078 0.0014 MDMin: 76 11:40:47 -1759.358089 0.0016 MDMin: 77 11:40:47 -1759.358098 0.0016 MDMin: 78 11:40:49 -1759.358106 0.0015 MDMin: 79 11:40:49 -1759.358114 0.0015 MDMin: 80 11:40:50 -1759.358121 0.0016 MDMin: 81 11:40:52 -1759.358130 0.0017 MDMin: 82 11:40:53 -1759.358136 0.0017 MDMin: 83 11:40:54 -1759.358145 0.0009 Optimization terminated successfully. Current function value: 1759.354175 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5839359217363835 Migration Energy: 0.58188866767955 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5797491778910171, 0.5850588736739155] [5, 0.5813214934752295, 0.5842519136039073] [6, 0.58188866767955, 0.5839359217363835] [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: [0.5797491778910171, 0.5813214934752295] Fitting Results: (array([ 0.58297114, -0.20620532]), 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: [0.5813214934752295, 0.58188866767955] Fitting Results: (array([ 0.58266775, -0.16828246]), 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: [0.5797491778910171, 0.5813214934752295, 0.58188866767955] Fitting Results: (array([ 0.5828377 , -0.19656162]), array([4.98855132e-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: [0.5850588736739155, 0.5842519136039073] Fitting Results: (array([0.58340527, 0.10583083]), 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: [0.5842519136039073, 0.5839359217363835] Fitting Results: (array([0.58350187, 0.09375583]), 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: [0.5850588736739155, 0.5842519136039073, 0.5839359217363835] Fitting Results: (array([0.58344775, 0.10276018]), array([5.05762256e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5826677531250454, 0.000169951775815802] Vacancy Formation Energy: [0.5835018669733016, 5.411425607637632e-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" 0.5826677531250454 "source-unit" "eV" "source-std-uncert-value" 0.000169951775815802 } "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" 4.94974747300148 "source-unit" "angstrom" } "host-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "host-c" { "source-value" 4.94974747300148 "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" 0.5835018669733016 "source-unit" "eV" "source-std-uncert-value" 5.411425607637632e-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" 4.94974747300148 "source-unit" "angstrom" } "host-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "host-c" { "source-value" 4.94974747300148 "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" -8.160000000274955 "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" 4.94974747300148 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.94974747300148 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.94974747300148 "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" ] } } ]