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: Cu EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_000 fcc [3.6148132324218762] 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 11:50:00 -900.274743 1.4178 MDMin: 1 11:50:01 -900.424701 1.1008 MDMin: 2 11:50:02 -900.652281 0.3898 MDMin: 3 11:50:03 -900.738477 0.1068 MDMin: 4 11:50:04 -900.755218 0.1008 MDMin: 5 11:50:05 -900.761694 0.0459 MDMin: 6 11:50:06 -900.765828 0.0422 MDMin: 7 11:50:06 -900.768838 0.0340 MDMin: 8 11:50:07 -900.770743 0.0412 MDMin: 9 11:50:09 -900.771833 0.0257 MDMin: 10 11:50:10 -900.772618 0.0184 MDMin: 11 11:50:12 -900.773358 0.0212 MDMin: 12 11:50:13 -900.773993 0.0282 MDMin: 13 11:50:15 -900.774375 0.0294 MDMin: 14 11:50:18 -900.774571 0.0117 MDMin: 15 11:50:19 -900.774816 0.0088 MDMin: 16 11:50:21 -900.775100 0.0122 MDMin: 17 11:50:24 -900.775368 0.0154 MDMin: 18 11:50:26 -900.775500 0.0120 MDMin: 19 11:50:27 -900.775583 0.0062 MDMin: 20 11:50:29 -900.775704 0.0057 MDMin: 21 11:50:30 -900.775849 0.0057 MDMin: 22 11:50:32 -900.776003 0.0091 MDMin: 23 11:50:34 -900.776079 0.0107 MDMin: 24 11:50:36 -900.776102 0.0046 MDMin: 25 11:50:38 -900.776152 0.0041 MDMin: 26 11:50:40 -900.776214 0.0042 MDMin: 27 11:50:41 -900.776270 0.0063 MDMin: 28 11:50:43 -900.776307 0.0053 MDMin: 29 11:50:44 -900.776328 0.0030 MDMin: 30 11:50:46 -900.776356 0.0027 MDMin: 31 11:50:48 -900.776390 0.0027 MDMin: 32 11:50:49 -900.776427 0.0038 MDMin: 33 11:50:50 -900.776448 0.0054 MDMin: 34 11:50:52 -900.776455 0.0022 MDMin: 35 11:50:53 -900.776469 0.0019 MDMin: 36 11:50:54 -900.776483 0.0019 MDMin: 37 11:50:56 -900.776499 0.0026 MDMin: 38 11:50:57 -900.776507 0.0025 MDMin: 39 11:50:58 -900.776513 0.0014 MDMin: 40 11:50:59 -900.776519 0.0015 MDMin: 41 11:51:02 -900.776528 0.0016 MDMin: 42 11:51:04 -900.776538 0.0022 MDMin: 43 11:51:05 -900.776545 0.0022 MDMin: 44 11:51:06 -900.776548 0.0009 Optimization terminated successfully. Current function value: 900.773661 Iterations: 15 Function evaluations: 30 Formation Energy: 1.321289206484039 Migration Energy: 0.5549517023109729 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:12 -1763.986566 1.4189 MDMin: 1 11:51:14 -1764.136746 1.1013 MDMin: 2 11:51:15 -1764.364562 0.3895 MDMin: 3 11:51:16 -1764.450850 0.1066 MDMin: 4 11:51:18 -1764.467645 0.1010 MDMin: 5 11:51:21 -1764.474155 0.0462 MDMin: 6 11:51:22 -1764.478279 0.0424 MDMin: 7 11:51:25 -1764.481228 0.0343 MDMin: 8 11:51:26 -1764.483058 0.0408 MDMin: 9 11:51:27 -1764.484113 0.0248 MDMin: 10 11:51:28 -1764.484908 0.0184 MDMin: 11 11:51:29 -1764.485670 0.0217 MDMin: 12 11:51:31 -1764.486331 0.0294 MDMin: 13 11:51:32 -1764.486735 0.0296 MDMin: 14 11:51:34 -1764.486962 0.0126 MDMin: 15 11:51:35 -1764.487238 0.0096 MDMin: 16 11:51:36 -1764.487564 0.0138 MDMin: 17 11:51:38 -1764.487883 0.0167 MDMin: 18 11:51:40 -1764.488064 0.0151 MDMin: 19 11:51:41 -1764.488180 0.0067 MDMin: 20 11:51:42 -1764.488340 0.0062 MDMin: 21 11:51:43 -1764.488537 0.0076 MDMin: 22 11:51:45 -1764.488748 0.0120 MDMin: 23 11:51:47 -1764.488870 0.0150 MDMin: 24 11:51:48 -1764.488920 0.0047 MDMin: 25 11:51:49 -1764.489012 0.0044 MDMin: 26 11:51:51 -1764.489129 0.0042 MDMin: 27 11:51:53 -1764.489264 0.0051 MDMin: 28 11:51:55 -1764.489389 0.0140 MDMin: 29 11:51:57 -1764.489425 0.0054 MDMin: 30 11:52:00 -1764.489453 0.0031 MDMin: 31 11:52:02 -1764.489495 0.0031 MDMin: 32 11:52:03 -1764.489554 0.0027 MDMin: 33 11:52:04 -1764.489619 0.0029 MDMin: 34 11:52:05 -1764.489686 0.0048 MDMin: 35 11:52:07 -1764.489720 0.0080 MDMin: 36 11:52:09 -1764.489725 0.0052 MDMin: 37 11:52:10 -1764.489741 0.0019 MDMin: 38 11:52:12 -1764.489757 0.0021 MDMin: 39 11:52:14 -1764.489779 0.0018 MDMin: 40 11:52:15 -1764.489803 0.0023 MDMin: 41 11:52:16 -1764.489824 0.0034 MDMin: 42 11:52:18 -1764.489833 0.0018 MDMin: 43 11:52:21 -1764.489842 0.0014 MDMin: 44 11:52:23 -1764.489853 0.0015 MDMin: 45 11:52:25 -1764.489867 0.0018 MDMin: 46 11:52:28 -1764.489879 0.0028 MDMin: 47 11:52:31 -1764.489885 0.0020 MDMin: 48 11:52:33 -1764.489889 0.0012 MDMin: 49 11:52:34 -1764.489895 0.0012 MDMin: 50 11:52:37 -1764.489902 0.0015 MDMin: 51 11:52:39 -1764.489910 0.0018 MDMin: 52 11:52:41 -1764.489915 0.0018 MDMin: 53 11:52:42 -1764.489918 0.0009 Optimization terminated successfully. Current function value: 1764.487025 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3207577513994693 Migration Energy: 0.5541816668289812 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:48 -3052.474454 1.4206 MDMin: 1 11:52:51 -3052.624976 1.1025 MDMin: 2 11:52:53 -3052.853156 0.3895 MDMin: 3 11:52:55 -3052.939488 0.1067 MDMin: 4 11:52:56 -3052.956273 0.1009 MDMin: 5 11:52:58 -3052.962800 0.0462 MDMin: 6 11:53:00 -3052.966944 0.0426 MDMin: 7 11:53:02 -3052.969902 0.0345 MDMin: 8 11:53:04 -3052.971729 0.0408 MDMin: 9 11:53:05 -3052.972776 0.0246 MDMin: 10 11:53:07 -3052.973565 0.0183 MDMin: 11 11:53:09 -3052.974320 0.0217 MDMin: 12 11:53:12 -3052.974970 0.0294 MDMin: 13 11:53:14 -3052.975364 0.0291 MDMin: 14 11:53:16 -3052.975588 0.0125 MDMin: 15 11:53:18 -3052.975862 0.0095 MDMin: 16 11:53:20 -3052.976186 0.0138 MDMin: 17 11:53:22 -3052.976505 0.0165 MDMin: 18 11:53:24 -3052.976689 0.0149 MDMin: 19 11:53:26 -3052.976809 0.0067 MDMin: 20 11:53:29 -3052.976972 0.0062 MDMin: 21 11:53:31 -3052.977176 0.0076 MDMin: 22 11:53:34 -3052.977396 0.0115 MDMin: 23 11:53:36 -3052.977528 0.0141 MDMin: 24 11:53:38 -3052.977587 0.0047 MDMin: 25 11:53:39 -3052.977685 0.0045 MDMin: 26 11:53:41 -3052.977822 0.0042 MDMin: 27 11:53:43 -3052.977979 0.0039 MDMin: 28 11:53:45 -3052.978152 0.0080 MDMin: 29 11:53:47 -3052.978256 0.0158 MDMin: 30 11:53:49 -3052.978271 0.0084 MDMin: 31 11:53:51 -3052.978315 0.0048 MDMin: 32 11:53:52 -3052.978356 0.0031 MDMin: 33 11:53:53 -3052.978407 0.0028 MDMin: 34 11:53:54 -3052.978470 0.0043 MDMin: 35 11:53:56 -3052.978529 0.0064 MDMin: 36 11:53:58 -3052.978560 0.0047 MDMin: 37 11:54:00 -3052.978583 0.0023 MDMin: 38 11:54:02 -3052.978614 0.0024 MDMin: 39 11:54:03 -3052.978655 0.0021 MDMin: 40 11:54:05 -3052.978699 0.0030 MDMin: 41 11:54:06 -3052.978733 0.0040 MDMin: 42 11:54:07 -3052.978744 0.0018 MDMin: 43 11:54:08 -3052.978764 0.0018 MDMin: 44 11:54:09 -3052.978792 0.0017 MDMin: 45 11:54:11 -3052.978824 0.0023 MDMin: 46 11:54:12 -3052.978859 0.0038 MDMin: 47 11:54:13 -3052.978885 0.0058 MDMin: 48 11:54:15 -3052.978898 0.0030 MDMin: 49 11:54:16 -3052.978911 0.0016 MDMin: 50 11:54:17 -3052.978925 0.0018 MDMin: 51 11:54:18 -3052.978941 0.0022 MDMin: 52 11:54:18 -3052.978952 0.0025 MDMin: 53 11:54:19 -3052.978958 0.0011 MDMin: 54 11:54:19 -3052.978965 0.0012 MDMin: 55 11:54:20 -3052.978974 0.0014 MDMin: 56 11:54:21 -3052.978984 0.0018 MDMin: 57 11:54:22 -3052.978992 0.0019 MDMin: 58 11:54:22 -3052.978996 0.0010 Optimization terminated successfully. Current function value: 3052.976100 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3205465262567486 Migration Energy: 0.5538048908924793 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5549517023109729, 1.321289206484039] [5, 0.5541816668289812, 1.3207577513994693] [6, 0.5538048908924793, 1.3205465262567486] [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: [0.5549517023109729, 0.5541816668289812] Fitting Results: (array([0.55337376, 0.10098826]), 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: [0.5541816668289812, 0.5538048908924793] Fitting Results: (array([0.55328734, 0.11179066]), 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: [0.5549517023109729, 0.5541816668289812, 0.5538048908924793] Fitting Results: (array([0.55333575, 0.10373529]), array([4.04774224e-10]), 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: [1.321289206484039, 1.3207577513994693] Fitting Results: (array([1.32020016, 0.06969903]), 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: [1.3207577513994693, 1.3205465262567486] Fitting Results: (array([1.32025638, 0.0626712 ]), 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: [1.321289206484039, 1.3207577513994693, 1.3205465262567486] Fitting Results: (array([1.32022489, 0.06791186]), array([1.71322652e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5532873415291525, 4.841109533937349e-05] Vacancy Formation Energy: [1.3202563818299349, 3.149530942958556e-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" 0.5532873415291525 "source-unit" "eV" "source-std-uncert-value" 4.841109533937349e-05 } "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" 3.6148132324218762 "source-unit" "angstrom" } "host-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "host-c" { "source-value" 3.6148132324218762 "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" [ "Cu" ] } } { "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" 1.3202563818299349 "source-unit" "eV" "source-std-uncert-value" 3.149530942958556e-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" 3.6148132324218762 "source-unit" "angstrom" } "host-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "host-c" { "source-value" 3.6148132324218762 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.15921414268217 "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" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6148132324218762 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6148132324218762 "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" [ "Cu" ] } } ]