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: Au EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_001 fcc [4.080000028014183] 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 18:36:24 -1000.078166 1.075260 MDMin: 1 18:36:24 -1000.165701 0.885929 MDMin: 2 18:36:24 -1000.324056 0.436022 MDMin: 3 18:36:25 -1000.412865 0.121085 MDMin: 4 18:36:25 -1000.447849 0.101443 MDMin: 5 18:36:25 -1000.459343 0.081338 MDMin: 6 18:36:25 -1000.465943 0.034443 MDMin: 7 18:36:25 -1000.469145 0.027968 MDMin: 8 18:36:25 -1000.472364 0.026744 MDMin: 9 18:36:25 -1000.475327 0.041103 MDMin: 10 18:36:26 -1000.477419 0.069141 MDMin: 11 18:36:26 -1000.478080 0.027105 MDMin: 12 18:36:26 -1000.478786 0.019471 MDMin: 13 18:36:26 -1000.479586 0.020421 MDMin: 14 18:36:26 -1000.480412 0.024500 MDMin: 15 18:36:26 -1000.481089 0.035272 MDMin: 16 18:36:26 -1000.481491 0.019724 MDMin: 17 18:36:26 -1000.481848 0.013643 MDMin: 18 18:36:26 -1000.482292 0.011928 MDMin: 19 18:36:27 -1000.482793 0.015116 MDMin: 20 18:36:27 -1000.483285 0.021743 MDMin: 21 18:36:27 -1000.483634 0.023296 MDMin: 22 18:36:27 -1000.483829 0.009838 MDMin: 23 18:36:27 -1000.484065 0.008672 MDMin: 24 18:36:27 -1000.484355 0.008440 MDMin: 25 18:36:28 -1000.484675 0.009979 MDMin: 26 18:36:28 -1000.484969 0.016409 MDMin: 27 18:36:28 -1000.485156 0.014736 MDMin: 28 18:36:28 -1000.485248 0.006663 MDMin: 29 18:36:28 -1000.485379 0.006331 MDMin: 30 18:36:28 -1000.485547 0.006013 MDMin: 31 18:36:28 -1000.485735 0.005589 MDMin: 32 18:36:29 -1000.485930 0.005390 MDMin: 33 18:36:29 -1000.486124 0.010753 MDMin: 34 18:36:29 -1000.486205 0.012437 MDMin: 35 18:36:29 -1000.486218 0.008285 MDMin: 36 18:36:29 -1000.486251 0.004098 MDMin: 37 18:36:29 -1000.486299 0.003918 MDMin: 38 18:36:29 -1000.486366 0.003706 MDMin: 39 18:36:29 -1000.486439 0.003415 MDMin: 40 18:36:29 -1000.486514 0.003150 MDMin: 41 18:36:29 -1000.486596 0.006664 MDMin: 42 18:36:29 -1000.486634 0.012265 MDMin: 43 18:36:29 -1000.486638 0.008649 MDMin: 44 18:36:29 -1000.486650 0.002478 MDMin: 45 18:36:29 -1000.486668 0.002385 MDMin: 46 18:36:29 -1000.486690 0.002235 MDMin: 47 18:36:30 -1000.486719 0.002082 MDMin: 48 18:36:30 -1000.486746 0.001919 MDMin: 49 18:36:30 -1000.486774 0.005840 MDMin: 50 18:36:30 -1000.486787 0.006182 MDMin: 51 18:36:30 -1000.486790 0.003682 MDMin: 52 18:36:30 -1000.486796 0.001565 MDMin: 53 18:36:31 -1000.486804 0.001486 MDMin: 54 18:36:31 -1000.486814 0.001422 MDMin: 55 18:36:31 -1000.486827 0.001798 MDMin: 56 18:36:31 -1000.486838 0.002417 MDMin: 57 18:36:32 -1000.486850 0.002413 MDMin: 58 18:36:32 -1000.486855 0.001326 MDMin: 59 18:36:32 -1000.486859 0.001125 MDMin: 60 18:36:32 -1000.486864 0.001244 MDMin: 61 18:36:32 -1000.486868 0.001354 MDMin: 62 18:36:32 -1000.486875 0.001267 MDMin: 63 18:36:32 -1000.486879 0.001928 MDMin: 64 18:36:32 -1000.486883 0.001366 MDMin: 65 18:36:33 -1000.486885 0.000969 Optimization terminated successfully. Current function value: 1000.483327 Iterations: 15 Function evaluations: 30 Formation Energy: 1.02999077162508 Migration Energy: 0.6366823670169879 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:36:33 -1958.997295 1.080155 MDMin: 1 18:36:34 -1959.085605 0.889273 MDMin: 2 18:36:34 -1959.245034 0.436150 MDMin: 3 18:36:34 -1959.334212 0.121279 MDMin: 4 18:36:34 -1959.369296 0.102653 MDMin: 5 18:36:34 -1959.380691 0.081954 MDMin: 6 18:36:35 -1959.387172 0.032845 MDMin: 7 18:36:35 -1959.390239 0.027997 MDMin: 8 18:36:35 -1959.393257 0.026502 MDMin: 9 18:36:36 -1959.395922 0.042773 MDMin: 10 18:36:36 -1959.397608 0.066678 MDMin: 11 18:36:36 -1959.398056 0.021957 MDMin: 12 18:36:36 -1959.398734 0.018043 MDMin: 13 18:36:36 -1959.399513 0.017798 MDMin: 14 18:36:36 -1959.400342 0.023481 MDMin: 15 18:36:37 -1959.401063 0.034398 MDMin: 16 18:36:37 -1959.401453 0.026884 MDMin: 17 18:36:37 -1959.401751 0.012816 MDMin: 18 18:36:38 -1959.402128 0.009995 MDMin: 19 18:36:38 -1959.402588 0.010769 MDMin: 20 18:36:38 -1959.403102 0.015172 MDMin: 21 18:36:38 -1959.403574 0.021725 MDMin: 22 18:36:39 -1959.403879 0.022217 MDMin: 23 18:36:39 -1959.404056 0.007451 MDMin: 24 18:36:39 -1959.404290 0.007232 MDMin: 25 18:36:39 -1959.404585 0.006860 MDMin: 26 18:36:39 -1959.404929 0.006781 MDMin: 27 18:36:40 -1959.405278 0.013365 MDMin: 28 18:36:40 -1959.405567 0.030847 MDMin: 29 18:36:40 -1959.405651 0.006315 MDMin: 30 18:36:40 -1959.405777 0.005492 MDMin: 31 18:36:40 -1959.405940 0.005381 MDMin: 32 18:36:41 -1959.406132 0.005073 MDMin: 33 18:36:41 -1959.406339 0.006429 MDMin: 34 18:36:41 -1959.406547 0.009284 MDMin: 35 18:36:41 -1959.406661 0.009424 MDMin: 36 18:36:41 -1959.406703 0.004305 MDMin: 37 18:36:41 -1959.406773 0.004069 MDMin: 38 18:36:42 -1959.406868 0.003955 MDMin: 39 18:36:42 -1959.406977 0.003802 MDMin: 40 18:36:42 -1959.407096 0.003855 MDMin: 41 18:36:42 -1959.407214 0.007468 MDMin: 42 18:36:42 -1959.407272 0.008993 MDMin: 43 18:36:43 -1959.407297 0.003236 MDMin: 44 18:36:43 -1959.407336 0.003071 MDMin: 45 18:36:43 -1959.407388 0.002962 MDMin: 46 18:36:43 -1959.407452 0.002846 MDMin: 47 18:36:43 -1959.407519 0.004103 MDMin: 48 18:36:44 -1959.407586 0.009877 MDMin: 49 18:36:44 -1959.407618 0.008645 MDMin: 50 18:36:44 -1959.407631 0.002410 MDMin: 51 18:36:44 -1959.407653 0.002367 MDMin: 52 18:36:44 -1959.407682 0.002261 MDMin: 53 18:36:45 -1959.407719 0.002229 MDMin: 54 18:36:45 -1959.407756 0.003371 MDMin: 55 18:36:45 -1959.407794 0.006384 MDMin: 56 18:36:45 -1959.407811 0.003938 MDMin: 57 18:36:45 -1959.407822 0.001892 MDMin: 58 18:36:45 -1959.407836 0.001817 MDMin: 59 18:36:46 -1959.407855 0.001765 MDMin: 60 18:36:46 -1959.407879 0.001790 MDMin: 61 18:36:46 -1959.407902 0.003443 MDMin: 62 18:36:46 -1959.407920 0.005923 MDMin: 63 18:36:46 -1959.407926 0.001505 MDMin: 64 18:36:47 -1959.407934 0.001479 MDMin: 65 18:36:47 -1959.407946 0.001428 MDMin: 66 18:36:47 -1959.407960 0.001768 MDMin: 67 18:36:47 -1959.407973 0.003063 MDMin: 68 18:36:47 -1959.407983 0.003190 MDMin: 69 18:36:47 -1959.407988 0.001260 MDMin: 70 18:36:48 -1959.407995 0.001242 MDMin: 71 18:36:48 -1959.408003 0.001295 MDMin: 72 18:36:48 -1959.408013 0.001572 MDMin: 73 18:36:48 -1959.408024 0.002070 MDMin: 74 18:36:48 -1959.408033 0.002378 MDMin: 75 18:36:48 -1959.408040 0.001355 MDMin: 76 18:36:49 -1959.408044 0.001066 MDMin: 77 18:36:49 -1959.408048 0.001109 MDMin: 78 18:36:49 -1959.408055 0.001342 MDMin: 79 18:36:49 -1959.408060 0.001599 MDMin: 80 18:36:49 -1959.408066 0.002464 MDMin: 81 18:36:49 -1959.408069 0.001676 MDMin: 82 18:36:49 -1959.408072 0.000897 Optimization terminated successfully. Current function value: 1959.404492 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0277187439207864 Migration Energy: 0.6377888807949148 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:36:50 -3389.516253 1.084288 MDMin: 1 18:36:50 -3389.605190 0.892269 MDMin: 2 18:36:51 -3389.765556 0.436743 MDMin: 3 18:36:51 -3389.854951 0.121294 MDMin: 4 18:36:51 -3389.890007 0.103255 MDMin: 5 18:36:51 -3389.901399 0.081892 MDMin: 6 18:36:51 -3389.907856 0.032849 MDMin: 7 18:36:52 -3389.910939 0.028108 MDMin: 8 18:36:52 -3389.913957 0.026643 MDMin: 9 18:36:52 -3389.916586 0.043400 MDMin: 10 18:36:52 -3389.918176 0.066765 MDMin: 11 18:36:52 -3389.918559 0.022594 MDMin: 12 18:36:53 -3389.919192 0.017781 MDMin: 13 18:36:53 -3389.919909 0.015449 MDMin: 14 18:36:53 -3389.920674 0.019131 MDMin: 15 18:36:53 -3389.921370 0.025315 MDMin: 16 18:36:53 -3389.921803 0.027804 MDMin: 17 18:36:53 -3389.922060 0.012100 MDMin: 18 18:36:54 -3389.922376 0.009536 MDMin: 19 18:36:54 -3389.922762 0.009562 MDMin: 20 18:36:54 -3389.923193 0.016622 MDMin: 21 18:36:54 -3389.923583 0.026495 MDMin: 22 18:36:54 -3389.923794 0.018432 MDMin: 23 18:36:54 -3389.923938 0.006894 MDMin: 24 18:36:55 -3389.924126 0.006579 MDMin: 25 18:36:55 -3389.924379 0.006403 MDMin: 26 18:36:55 -3389.924678 0.008413 MDMin: 27 18:36:55 -3389.924985 0.015128 MDMin: 28 18:36:55 -3389.925196 0.019673 MDMin: 29 18:36:56 -3389.925279 0.005269 MDMin: 30 18:36:56 -3389.925410 0.005034 MDMin: 31 18:36:56 -3389.925582 0.004817 MDMin: 32 18:36:56 -3389.925782 0.004581 MDMin: 33 18:36:56 -3389.926023 0.004254 MDMin: 34 18:36:56 -3389.926282 0.004149 MDMin: 35 18:36:57 -3389.926529 0.012303 MDMin: 36 18:36:57 -3389.926684 0.026775 MDMin: 37 18:36:57 -3389.926699 0.018879 MDMin: 38 18:36:57 -3389.926743 0.003604 MDMin: 39 18:36:57 -3389.926816 0.003377 MDMin: 40 18:36:58 -3389.926908 0.003373 MDMin: 41 18:36:58 -3389.927019 0.003119 MDMin: 42 18:36:58 -3389.927140 0.005366 MDMin: 43 18:36:58 -3389.927246 0.009342 MDMin: 44 18:36:58 -3389.927303 0.007503 MDMin: 45 18:36:58 -3389.927337 0.002752 MDMin: 46 18:36:59 -3389.927386 0.002743 MDMin: 47 18:36:59 -3389.927448 0.002597 MDMin: 48 18:36:59 -3389.927519 0.003640 MDMin: 49 18:36:59 -3389.927592 0.007893 MDMin: 50 18:36:59 -3389.927647 0.009246 MDMin: 51 18:37:00 -3389.927669 0.002340 MDMin: 52 18:37:00 -3389.927703 0.002335 MDMin: 53 18:37:00 -3389.927747 0.002235 MDMin: 54 18:37:00 -3389.927799 0.002186 MDMin: 55 18:37:00 -3389.927860 0.003724 MDMin: 56 18:37:00 -3389.927917 0.008669 MDMin: 57 18:37:00 -3389.927944 0.007046 MDMin: 58 18:37:00 -3389.927956 0.001971 MDMin: 59 18:37:00 -3389.927977 0.001903 MDMin: 60 18:37:01 -3389.928005 0.001898 MDMin: 61 18:37:01 -3389.928039 0.001833 MDMin: 62 18:37:01 -3389.928078 0.002494 MDMin: 63 18:37:01 -3389.928115 0.005267 MDMin: 64 18:37:01 -3389.928136 0.004127 MDMin: 65 18:37:01 -3389.928147 0.001639 MDMin: 66 18:37:01 -3389.928163 0.001609 MDMin: 67 18:37:01 -3389.928184 0.001569 MDMin: 68 18:37:01 -3389.928211 0.001520 MDMin: 69 18:37:02 -3389.928240 0.001578 MDMin: 70 18:37:02 -3389.928270 0.004602 MDMin: 71 18:37:02 -3389.928290 0.007910 MDMin: 72 18:37:02 -3389.928293 0.004534 MDMin: 73 18:37:02 -3389.928301 0.001472 MDMin: 74 18:37:02 -3389.928311 0.001323 MDMin: 75 18:37:02 -3389.928324 0.001322 MDMin: 76 18:37:02 -3389.928339 0.001415 MDMin: 77 18:37:03 -3389.928356 0.002531 MDMin: 78 18:37:03 -3389.928369 0.003787 MDMin: 79 18:37:03 -3389.928376 0.001263 MDMin: 80 18:37:03 -3389.928383 0.001168 MDMin: 81 18:37:03 -3389.928392 0.001164 MDMin: 82 18:37:03 -3389.928404 0.001303 MDMin: 83 18:37:03 -3389.928417 0.001981 MDMin: 84 18:37:04 -3389.928427 0.003230 MDMin: 85 18:37:04 -3389.928433 0.001436 MDMin: 86 18:37:04 -3389.928438 0.001037 MDMin: 87 18:37:04 -3389.928445 0.001104 MDMin: 88 18:37:04 -3389.928453 0.001235 MDMin: 89 18:37:04 -3389.928463 0.001374 MDMin: 90 18:37:04 -3389.928471 0.002384 MDMin: 91 18:37:04 -3389.928476 0.001849 MDMin: 92 18:37:04 -3389.928480 0.000920 Optimization terminated successfully. Current function value: 3389.924890 Iterations: 15 Function evaluations: 30 Formation Energy: 1.026678316421112 Migration Energy: 0.6384322249664365 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6366823670169879, 1.02999077162508] [5, 0.6377888807949148, 1.0277187439207864] [6, 0.6384322249664365, 1.026678316421112] [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: [0.6366823670169879, 0.6377888807949148] Fitting Results: (array([ 0.63894981, -0.14511656]), 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: [0.6377888807949148, 0.6384322249664365] Fitting Results: (array([ 0.63931594, -0.19088234]), 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: [0.6366823670169879, 0.6377888807949148, 0.6384322249664365] Fitting Results: (array([ 0.63911084, -0.1567547 ]), array([7.26530394e-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: [1.02999077162508, 1.0277187439207864] Fitting Results: (array([1.02533498, 0.29797085]), 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: [1.0277187439207864, 1.026678316421112] Fitting Results: (array([1.02524916, 0.30869827]), 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: [1.02999077162508, 1.0277187439207864, 1.026678316421112] Fitting Results: (array([1.02529723, 0.30069881]), array([3.99174619e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6393159394877576, 0.0002077536565119661] Vacancy Formation Energy: [1.025249157767713, 5.347140587963329e-05] FIRE Uncertainty: 2.3408944571201573e-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" 0.6393159394877576 "source-unit" "eV" "source-std-uncert-value" 0.0002077536565119661 } "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" 4.080000028014183 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } } { "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" 1.025249157767713 "source-unit" "eV" "source-std-uncert-value" 5.347140587963329e-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" 4.080000028014183 "source-unit" "angstrom" } "host-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "host-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.7200000007073 "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" 4.080000028014183 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.080000028014183 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.080000028014183 "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" [ "Au" ] } } ]