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_Zhakhovsky_2009_Au__MO_173248269481_000 fcc [4.065000019967556] 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 11:41:26 -968.759932 2.7850 MDMin: 1 11:41:27 -969.253666 1.6554 MDMin: 2 11:41:28 -969.607499 0.3665 MDMin: 3 11:41:28 -969.672934 0.2170 MDMin: 4 11:41:29 -969.705879 0.1026 MDMin: 5 11:41:30 -969.716587 0.2290 MDMin: 6 11:41:30 -969.727765 0.0746 MDMin: 7 11:41:30 -969.731148 0.0382 MDMin: 8 11:41:31 -969.734572 0.0430 MDMin: 9 11:41:31 -969.737968 0.0585 MDMin: 10 11:41:31 -969.740276 0.1082 MDMin: 11 11:41:32 -969.741101 0.0304 MDMin: 12 11:41:32 -969.742213 0.0350 MDMin: 13 11:41:33 -969.743470 0.0449 MDMin: 14 11:41:33 -969.744567 0.0686 MDMin: 15 11:41:34 -969.745138 0.0539 MDMin: 16 11:41:35 -969.745549 0.0196 MDMin: 17 11:41:35 -969.746081 0.0215 MDMin: 18 11:41:36 -969.746690 0.0322 MDMin: 19 11:41:37 -969.747194 0.0515 MDMin: 20 11:41:38 -969.747435 0.0258 MDMin: 21 11:41:39 -969.747675 0.0151 MDMin: 22 11:41:40 -969.747984 0.0190 MDMin: 23 11:41:40 -969.748315 0.0309 MDMin: 24 11:41:41 -969.748551 0.0384 MDMin: 25 11:41:42 -969.748661 0.0087 MDMin: 26 11:41:43 -969.748815 0.0083 MDMin: 27 11:41:44 -969.749015 0.0105 MDMin: 28 11:41:45 -969.749224 0.0236 MDMin: 29 11:41:45 -969.749350 0.0313 MDMin: 30 11:41:46 -969.749386 0.0073 MDMin: 31 11:41:47 -969.749468 0.0066 MDMin: 32 11:41:48 -969.749566 0.0101 MDMin: 33 11:41:49 -969.749659 0.0190 MDMin: 34 11:41:50 -969.749706 0.0137 MDMin: 35 11:41:51 -969.749735 0.0043 MDMin: 36 11:41:52 -969.749779 0.0037 MDMin: 37 11:41:53 -969.749837 0.0041 MDMin: 38 11:41:53 -969.749899 0.0097 MDMin: 39 11:41:53 -969.749940 0.0200 MDMin: 40 11:41:53 -969.749947 0.0077 MDMin: 41 11:41:54 -969.749967 0.0058 MDMin: 42 11:41:55 -969.749985 0.0046 MDMin: 43 11:41:56 -969.750004 0.0047 MDMin: 44 11:41:57 -969.750022 0.0057 MDMin: 45 11:41:58 -969.750037 0.0056 MDMin: 46 11:41:59 -969.750048 0.0037 MDMin: 47 11:42:00 -969.750059 0.0029 MDMin: 48 11:42:00 -969.750072 0.0035 MDMin: 49 11:42:01 -969.750083 0.0045 MDMin: 50 11:42:03 -969.750092 0.0039 MDMin: 51 11:42:04 -969.750099 0.0021 MDMin: 52 11:42:05 -969.750106 0.0019 MDMin: 53 11:42:06 -969.750115 0.0025 MDMin: 54 11:42:07 -969.750123 0.0037 MDMin: 55 11:42:07 -969.750128 0.0025 MDMin: 56 11:42:09 -969.750133 0.0012 MDMin: 57 11:42:10 -969.750138 0.0011 MDMin: 58 11:42:10 -969.750145 0.0018 MDMin: 59 11:42:11 -969.750152 0.0029 MDMin: 60 11:42:12 -969.750155 0.0017 MDMin: 61 11:42:13 -969.750158 0.0007 Optimization terminated successfully. Current function value: 969.745831 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9355552639960933 Migration Energy: 0.8686273196337879 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:19 -1898.395966 2.7934 MDMin: 1 11:42:21 -1898.892376 1.6580 MDMin: 2 11:42:22 -1899.246605 0.3681 MDMin: 3 11:42:23 -1899.312095 0.2134 MDMin: 4 11:42:24 -1899.345476 0.1006 MDMin: 5 11:42:25 -1899.356971 0.2237 MDMin: 6 11:42:25 -1899.367513 0.0823 MDMin: 7 11:42:27 -1899.370780 0.0373 MDMin: 8 11:42:27 -1899.373923 0.0360 MDMin: 9 11:42:28 -1899.377271 0.0516 MDMin: 10 11:42:31 -1899.379907 0.1105 MDMin: 11 11:42:31 -1899.380780 0.0447 MDMin: 12 11:42:32 -1899.381567 0.0323 MDMin: 13 11:42:33 -1899.382573 0.0321 MDMin: 14 11:42:34 -1899.383669 0.0524 MDMin: 15 11:42:36 -1899.384510 0.0727 MDMin: 16 11:42:37 -1899.384911 0.0273 MDMin: 17 11:42:38 -1899.385381 0.0196 MDMin: 18 11:42:40 -1899.385970 0.0248 MDMin: 19 11:42:41 -1899.386573 0.0437 MDMin: 20 11:42:42 -1899.386973 0.0439 MDMin: 21 11:42:42 -1899.387202 0.0150 MDMin: 22 11:42:43 -1899.387521 0.0141 MDMin: 23 11:42:44 -1899.387931 0.0207 MDMin: 24 11:42:45 -1899.388348 0.0402 MDMin: 25 11:42:46 -1899.388588 0.0382 MDMin: 26 11:42:47 -1899.388711 0.0083 MDMin: 27 11:42:48 -1899.388918 0.0075 MDMin: 28 11:42:49 -1899.389201 0.0077 MDMin: 29 11:42:50 -1899.389533 0.0115 MDMin: 30 11:42:51 -1899.389858 0.0386 MDMin: 31 11:42:52 -1899.389982 0.0341 MDMin: 32 11:42:53 -1899.390008 0.0197 MDMin: 33 11:42:56 -1899.390086 0.0079 MDMin: 34 11:42:57 -1899.390188 0.0069 MDMin: 35 11:42:58 -1899.390313 0.0106 MDMin: 36 11:42:59 -1899.390438 0.0190 MDMin: 37 11:43:00 -1899.390514 0.0194 MDMin: 38 11:43:01 -1899.390555 0.0041 MDMin: 39 11:43:02 -1899.390617 0.0043 MDMin: 40 11:43:02 -1899.390699 0.0038 MDMin: 41 11:43:03 -1899.390794 0.0089 MDMin: 42 11:43:04 -1899.390875 0.0209 MDMin: 43 11:43:05 -1899.390898 0.0037 MDMin: 44 11:43:06 -1899.390929 0.0031 MDMin: 45 11:43:07 -1899.390971 0.0033 MDMin: 46 11:43:08 -1899.391022 0.0044 MDMin: 47 11:43:10 -1899.391070 0.0101 MDMin: 48 11:43:10 -1899.391090 0.0056 MDMin: 49 11:43:12 -1899.391101 0.0022 MDMin: 50 11:43:12 -1899.391121 0.0022 MDMin: 51 11:43:14 -1899.391148 0.0020 MDMin: 52 11:43:15 -1899.391179 0.0033 MDMin: 53 11:43:16 -1899.391211 0.0145 MDMin: 54 11:43:16 -1899.391220 0.0135 MDMin: 55 11:43:17 -1899.391223 0.0054 MDMin: 56 11:43:19 -1899.391231 0.0044 MDMin: 57 11:43:20 -1899.391242 0.0066 MDMin: 58 11:43:20 -1899.391254 0.0121 MDMin: 59 11:43:21 -1899.391261 0.0114 MDMin: 60 11:43:22 -1899.391266 0.0029 MDMin: 61 11:43:23 -1899.391273 0.0030 MDMin: 62 11:43:24 -1899.391282 0.0057 MDMin: 63 11:43:24 -1899.391292 0.0128 MDMin: 64 11:43:26 -1899.391297 0.0083 MDMin: 65 11:43:27 -1899.391300 0.0012 MDMin: 66 11:43:29 -1899.391306 0.0012 MDMin: 67 11:43:30 -1899.391314 0.0026 MDMin: 68 11:43:31 -1899.391323 0.0080 MDMin: 69 11:43:32 -1899.391330 0.0149 MDMin: 70 11:43:33 -1899.391331 0.0060 MDMin: 71 11:43:34 -1899.391335 0.0058 MDMin: 72 11:43:35 -1899.391338 0.0039 MDMin: 73 11:43:36 -1899.391342 0.0036 MDMin: 74 11:43:37 -1899.391346 0.0045 MDMin: 75 11:43:37 -1899.391350 0.0055 MDMin: 76 11:43:38 -1899.391353 0.0041 MDMin: 77 11:43:39 -1899.391356 0.0029 MDMin: 78 11:43:40 -1899.391359 0.0032 MDMin: 79 11:43:42 -1899.391363 0.0045 MDMin: 80 11:43:42 -1899.391366 0.0045 MDMin: 81 11:43:43 -1899.391368 0.0026 MDMin: 82 11:43:45 -1899.391371 0.0023 MDMin: 83 11:43:45 -1899.391374 0.0032 MDMin: 84 11:43:47 -1899.391377 0.0044 MDMin: 85 11:43:48 -1899.391379 0.0030 MDMin: 86 11:43:49 -1899.391381 0.0018 MDMin: 87 11:43:50 -1899.391384 0.0021 MDMin: 88 11:43:51 -1899.391387 0.0032 MDMin: 89 11:43:53 -1899.391389 0.0037 MDMin: 90 11:43:53 -1899.391391 0.0017 MDMin: 91 11:43:54 -1899.391393 0.0014 MDMin: 92 11:43:56 -1899.391396 0.0021 MDMin: 93 11:43:57 -1899.391399 0.0034 MDMin: 94 11:43:58 -1899.391400 0.0024 MDMin: 95 11:44:00 -1899.391402 0.0011 MDMin: 96 11:44:01 -1899.391404 0.0012 MDMin: 97 11:44:02 -1899.391407 0.0020 MDMin: 98 11:44:03 -1899.391409 0.0032 MDMin: 99 11:44:04 -1899.391410 0.0012 MDMin: 100 11:44:04 -1899.391412 0.0008 Optimization terminated successfully. Current function value: 1899.386991 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9344504509663238 Migration Energy: 0.8685855458077185 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:44:09 -3285.233021 2.7984 MDMin: 1 11:44:11 -3285.731018 1.6591 MDMin: 2 11:44:12 -3286.085534 0.3697 MDMin: 3 11:44:14 -3286.151298 0.2118 MDMin: 4 11:44:15 -3286.185031 0.0998 MDMin: 5 11:44:17 -3286.197037 0.2208 MDMin: 6 11:44:19 -3286.207271 0.0872 MDMin: 7 11:44:20 -3286.210604 0.0369 MDMin: 8 11:44:20 -3286.213712 0.0326 MDMin: 9 11:44:21 -3286.217117 0.0480 MDMin: 10 11:44:23 -3286.219976 0.1039 MDMin: 11 11:44:23 -3286.220976 0.0657 MDMin: 12 11:44:24 -3286.221497 0.0209 MDMin: 13 11:44:25 -3286.222398 0.0212 MDMin: 14 11:44:26 -3286.223511 0.0305 MDMin: 15 11:44:26 -3286.224604 0.0637 MDMin: 16 11:44:27 -3286.225179 0.0559 MDMin: 17 11:44:28 -3286.225413 0.0141 MDMin: 18 11:44:29 -3286.225868 0.0116 MDMin: 19 11:44:30 -3286.226459 0.0145 MDMin: 20 11:44:31 -3286.227088 0.0322 MDMin: 21 11:44:31 -3286.227493 0.0434 MDMin: 22 11:44:32 -3286.227637 0.0102 MDMin: 23 11:44:33 -3286.227915 0.0088 MDMin: 24 11:44:34 -3286.228276 0.0136 MDMin: 25 11:44:35 -3286.228662 0.0306 MDMin: 26 11:44:36 -3286.228914 0.0374 MDMin: 27 11:44:37 -3286.229010 0.0067 MDMin: 28 11:44:37 -3286.229189 0.0065 MDMin: 29 11:44:38 -3286.229428 0.0076 MDMin: 30 11:44:39 -3286.229703 0.0199 MDMin: 31 11:44:39 -3286.229919 0.0404 MDMin: 32 11:44:40 -3286.229978 0.0051 MDMin: 33 11:44:41 -3286.230093 0.0050 MDMin: 34 11:44:41 -3286.230247 0.0060 MDMin: 35 11:44:42 -3286.230423 0.0160 MDMin: 36 11:44:42 -3286.230560 0.0319 MDMin: 37 11:44:43 -3286.230598 0.0039 MDMin: 38 11:44:43 -3286.230674 0.0041 MDMin: 39 11:44:44 -3286.230775 0.0054 MDMin: 40 11:44:44 -3286.230890 0.0137 MDMin: 41 11:44:45 -3286.230975 0.0243 MDMin: 42 11:44:45 -3286.231000 0.0031 MDMin: 43 11:44:46 -3286.231051 0.0033 MDMin: 44 11:44:46 -3286.231120 0.0044 MDMin: 45 11:44:47 -3286.231198 0.0108 MDMin: 46 11:44:48 -3286.231258 0.0195 MDMin: 47 11:44:48 -3286.231276 0.0026 MDMin: 48 11:44:48 -3286.231311 0.0027 MDMin: 49 11:44:49 -3286.231359 0.0023 MDMin: 50 11:44:49 -3286.231416 0.0061 MDMin: 51 11:44:50 -3286.231468 0.0159 MDMin: 52 11:44:50 -3286.231484 0.0042 MDMin: 53 11:44:51 -3286.231502 0.0019 MDMin: 54 11:44:51 -3286.231528 0.0024 MDMin: 55 11:44:52 -3286.231561 0.0033 MDMin: 56 11:44:52 -3286.231597 0.0079 MDMin: 57 11:44:53 -3286.231621 0.0110 MDMin: 58 11:44:53 -3286.231629 0.0017 MDMin: 59 11:44:54 -3286.231645 0.0019 MDMin: 60 11:44:54 -3286.231666 0.0023 MDMin: 61 11:44:55 -3286.231691 0.0050 MDMin: 62 11:44:55 -3286.231711 0.0094 MDMin: 63 11:44:56 -3286.231719 0.0017 MDMin: 64 11:44:56 -3286.231729 0.0014 MDMin: 65 11:44:57 -3286.231744 0.0018 MDMin: 66 11:44:57 -3286.231761 0.0053 MDMin: 67 11:44:58 -3286.231777 0.0166 MDMin: 68 11:44:59 -3286.231782 0.0056 MDMin: 69 11:45:00 -3286.231787 0.0034 MDMin: 70 11:45:00 -3286.231795 0.0048 MDMin: 71 11:45:00 -3286.231804 0.0095 MDMin: 72 11:45:01 -3286.231812 0.0131 MDMin: 73 11:45:02 -3286.231815 0.0022 MDMin: 74 11:45:02 -3286.231820 0.0021 MDMin: 75 11:45:03 -3286.231828 0.0039 MDMin: 76 11:45:03 -3286.231837 0.0098 MDMin: 77 11:45:04 -3286.231843 0.0127 MDMin: 78 11:45:05 -3286.231844 0.0022 MDMin: 79 11:45:06 -3286.231849 0.0023 MDMin: 80 11:45:06 -3286.231856 0.0045 MDMin: 81 11:45:07 -3286.231862 0.0100 MDMin: 82 11:45:08 -3286.231866 0.0070 MDMin: 83 11:45:09 -3286.231868 0.0009 Optimization terminated successfully. Current function value: 3286.227456 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9339482326818143 Migration Energy: 0.8686429594763467 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8686273196337879, 0.9355552639960933] [5, 0.8685855458077185, 0.9344504509663238] [6, 0.8686429594763467, 0.9339482326818143] [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: [0.8686273196337879, 0.8685855458077185] Fitting Results: (array([0.86854172, 0.00547853]), 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: [0.8685855458077185, 0.8686429594763467] Fitting Results: (array([ 0.86872182, -0.01703482]), 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: [0.8686273196337879, 0.8685855458077185, 0.8686429594763467] Fitting Results: (array([ 8.68620931e-01, -2.46566236e-04]), array([1.75813711e-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: [0.9355552639960933, 0.9344504509663238] Fitting Results: (array([0.9332913 , 0.14489351]), 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: [0.9344504509663238, 0.9339482326818143] Fitting Results: (array([0.93325837, 0.14900982]), 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: [0.9355552639960933, 0.9344504509663238, 0.9339482326818143] Fitting Results: (array([0.93327682, 0.14594028]), array([5.877437e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8687218244057813, 0.00010089388727174686] Vacancy Formation Energy: [0.9332583724008947, 1.8447285792810852e-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" 0.8687218244057813 "source-unit" "eV" "source-std-uncert-value" 0.00010089388727174686 } "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" 4.065000019967556 "source-unit" "angstrom" } "host-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "host-c" { "source-value" 4.065000019967556 "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" 0.9332583724008947 "source-unit" "eV" "source-std-uncert-value" 1.8447285792810852e-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" 4.065000019967556 "source-unit" "angstrom" } "host-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "host-c" { "source-value" 4.065000019967556 "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" -15.240000219670595 "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" 4.065000019967556 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.065000019967556 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.065000019967556 "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" ] } } ]