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: Cr MEAM_LAMMPS_ChoiJoSohn_2018_CoNiCrFeMn__MO_115454747503_002 bcc [2.8809780403971668] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:27:37 -1017.549316 1.2061 MDMin: 1 16:27:38 -1017.742170 0.8514 MDMin: 2 16:27:38 -1017.989852 0.2730 MDMin: 3 16:27:39 -1018.050935 0.1146 MDMin: 4 16:27:39 -1018.056520 0.0639 MDMin: 5 16:27:39 -1018.058438 0.0434 MDMin: 6 16:27:39 -1018.059401 0.0464 MDMin: 7 16:27:39 -1018.059853 0.0432 MDMin: 8 16:27:40 -1018.060132 0.0273 MDMin: 9 16:27:41 -1018.060345 0.0293 MDMin: 10 16:27:41 -1018.060500 0.0277 MDMin: 11 16:27:42 -1018.060610 0.0247 MDMin: 12 16:27:43 -1018.060692 0.0184 MDMin: 13 16:27:44 -1018.060757 0.0145 MDMin: 14 16:27:44 -1018.060814 0.0117 MDMin: 15 16:27:45 -1018.060861 0.0101 MDMin: 16 16:27:45 -1018.060895 0.0096 MDMin: 17 16:27:46 -1018.060922 0.0064 MDMin: 18 16:27:46 -1018.060945 0.0069 MDMin: 19 16:27:47 -1018.060964 0.0057 MDMin: 20 16:27:47 -1018.060977 0.0056 MDMin: 21 16:27:48 -1018.060987 0.0034 MDMin: 22 16:27:49 -1018.060996 0.0038 MDMin: 23 16:27:49 -1018.061003 0.0034 MDMin: 24 16:27:50 -1018.061008 0.0033 MDMin: 25 16:27:51 -1018.061012 0.0017 MDMin: 26 16:27:51 -1018.061015 0.0020 MDMin: 27 16:27:52 -1018.061018 0.0020 MDMin: 28 16:27:53 -1018.061020 0.0020 MDMin: 29 16:27:54 -1018.061022 0.0011 MDMin: 30 16:27:54 -1018.061023 0.0010 MDMin: 31 16:27:55 -1018.061024 0.0012 MDMin: 32 16:27:56 -1018.061025 0.0015 MDMin: 33 16:27:56 -1018.061026 0.0008 Optimization terminated successfully. Current function value: 1018.060690 Iterations: 15 Function evaluations: 30 Formation Energy: 1.9557965613776105 Migration Energy: 0.8835137653569518 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:28:03 -1763.752005 1.2063 MDMin: 1 16:28:03 -1763.944938 0.8513 MDMin: 2 16:28:04 -1764.192637 0.2731 MDMin: 3 16:28:05 -1764.254620 0.1130 MDMin: 4 16:28:06 -1764.260418 0.0737 MDMin: 5 16:28:07 -1764.262236 0.0410 MDMin: 6 16:28:07 -1764.263293 0.0454 MDMin: 7 16:28:08 -1764.263824 0.0494 MDMin: 8 16:28:09 -1764.264103 0.0258 MDMin: 9 16:28:10 -1764.264353 0.0292 MDMin: 10 16:28:11 -1764.264553 0.0308 MDMin: 11 16:28:11 -1764.264694 0.0285 MDMin: 12 16:28:12 -1764.264796 0.0198 MDMin: 13 16:28:13 -1764.264887 0.0159 MDMin: 14 16:28:14 -1764.264974 0.0143 MDMin: 15 16:28:15 -1764.265046 0.0132 MDMin: 16 16:28:16 -1764.265100 0.0118 MDMin: 17 16:28:17 -1764.265145 0.0078 MDMin: 18 16:28:18 -1764.265189 0.0095 MDMin: 19 16:28:19 -1764.265226 0.0089 MDMin: 20 16:28:19 -1764.265251 0.0077 MDMin: 21 16:28:20 -1764.265273 0.0044 MDMin: 22 16:28:21 -1764.265294 0.0055 MDMin: 23 16:28:22 -1764.265313 0.0056 MDMin: 24 16:28:23 -1764.265326 0.0049 MDMin: 25 16:28:24 -1764.265335 0.0022 MDMin: 26 16:28:24 -1764.265346 0.0029 MDMin: 27 16:28:25 -1764.265356 0.0032 MDMin: 28 16:28:26 -1764.265362 0.0033 MDMin: 29 16:28:27 -1764.265367 0.0014 MDMin: 30 16:28:28 -1764.265372 0.0013 MDMin: 31 16:28:29 -1764.265377 0.0017 MDMin: 32 16:28:30 -1764.265381 0.0025 MDMin: 33 16:28:31 -1764.265383 0.0011 MDMin: 34 16:28:31 -1764.265385 0.0010 Optimization terminated successfully. Current function value: 1764.264999 Iterations: 15 Function evaluations: 30 Formation Energy: 1.954439076549761 Migration Energy: 0.8805632268688441 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:28:39 -2805.152750 1.2061 MDMin: 1 16:28:40 -2805.345659 0.8512 MDMin: 2 16:28:42 -2805.593320 0.2736 MDMin: 3 16:28:43 -2805.655493 0.1129 MDMin: 4 16:28:43 -2805.661361 0.0755 MDMin: 5 16:28:44 -2805.663169 0.0407 MDMin: 6 16:28:45 -2805.664241 0.0450 MDMin: 7 16:28:47 -2805.664778 0.0503 MDMin: 8 16:28:48 -2805.665053 0.0255 MDMin: 9 16:28:49 -2805.665309 0.0287 MDMin: 10 16:28:50 -2805.665518 0.0311 MDMin: 11 16:28:51 -2805.665665 0.0289 MDMin: 12 16:28:53 -2805.665774 0.0199 MDMin: 13 16:28:54 -2805.665874 0.0164 MDMin: 14 16:28:56 -2805.665972 0.0150 MDMin: 15 16:28:57 -2805.666054 0.0138 MDMin: 16 16:28:57 -2805.666118 0.0125 MDMin: 17 16:28:58 -2805.666173 0.0086 MDMin: 18 16:29:00 -2805.666228 0.0104 MDMin: 19 16:29:02 -2805.666277 0.0101 MDMin: 20 16:29:03 -2805.666312 0.0090 MDMin: 21 16:29:04 -2805.666342 0.0056 MDMin: 22 16:29:05 -2805.666372 0.0066 MDMin: 23 16:29:06 -2805.666401 0.0069 MDMin: 24 16:29:07 -2805.666421 0.0066 MDMin: 25 16:29:08 -2805.666437 0.0035 MDMin: 26 16:29:09 -2805.666454 0.0040 MDMin: 27 16:29:10 -2805.666471 0.0044 MDMin: 28 16:29:10 -2805.666483 0.0050 MDMin: 29 16:29:11 -2805.666492 0.0022 MDMin: 30 16:29:11 -2805.666501 0.0023 MDMin: 31 16:29:11 -2805.666511 0.0026 MDMin: 32 16:29:12 -2805.666519 0.0038 MDMin: 33 16:29:13 -2805.666523 0.0016 MDMin: 34 16:29:14 -2805.666528 0.0013 MDMin: 35 16:29:15 -2805.666534 0.0015 MDMin: 36 16:29:16 -2805.666539 0.0025 MDMin: 37 16:29:18 -2805.666542 0.0014 MDMin: 38 16:29:19 -2805.666544 0.0009 Optimization terminated successfully. Current function value: 2805.666171 Iterations: 15 Function evaluations: 30 Formation Energy: 1.953988645152549 Migration Energy: 0.879842890902637 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8835137653569518, 1.9557965613776105] [6, 0.8805632268688441, 1.954439076549761] [7, 0.879842890902637, 1.953988645152549] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8835137653569518, 0.8805632268688441] Fitting Results: (array([0.87651029, 0.8754345 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8805632268688441, 0.879842890902637] Fitting Results: (array([0.87861775, 0.42022245]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8835137653569518, 0.8805632268688441, 0.879842890902637] Fitting Results: (array([0.87745506, 0.74330283]), array([1.72267851e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.9557965613776105, 1.954439076549761] Fitting Results: (array([1.9525744 , 0.40277022]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.954439076549761, 1.953988645152549] Fitting Results: (array([1.95322256, 0.2627682 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.9557965613776105, 1.954439076549761, 1.953988645152549] Fitting Results: (array([1.95286497, 0.36213268]), array([1.62946625e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8786177525664108, 0.0011626925544424571] Vacancy Formation Energy: [1.953222557106897, 0.00035759007679914134] 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" 0.8786177525664108 "source-unit" "eV" "source-std-uncert-value" 0.0011626925544424571 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780403971668 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } } { "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" 1.953222557106897 "source-unit" "eV" "source-std-uncert-value" 0.00035759007679914134 } "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" [ "bcc" ] } "host-a" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809780403971668 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.200000006140193 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809780403971668 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809780403971668 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cr" ] } } ]