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: Pd EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 fcc [3.9211411714553863] 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 12:36:56 -1320.567144 3.5705 MDMin: 1 12:36:57 -1321.313217 1.5263 MDMin: 2 12:36:58 -1321.550902 0.9286 MDMin: 3 12:36:58 -1321.632212 0.4436 MDMin: 4 12:36:58 -1321.661442 0.4033 MDMin: 5 12:36:59 -1321.675877 0.2040 MDMin: 6 12:36:59 -1321.683443 0.1405 MDMin: 7 12:36:59 -1321.687519 0.0650 MDMin: 8 12:36:59 -1321.690342 0.0441 MDMin: 9 12:36:59 -1321.692050 0.0913 MDMin: 10 12:37:00 -1321.692537 0.0401 MDMin: 11 12:37:00 -1321.693005 0.0368 MDMin: 12 12:37:01 -1321.693360 0.0453 MDMin: 13 12:37:01 -1321.693598 0.0353 MDMin: 14 12:37:02 -1321.693800 0.0375 MDMin: 15 12:37:03 -1321.693977 0.0482 MDMin: 16 12:37:03 -1321.694106 0.0334 MDMin: 17 12:37:04 -1321.694210 0.0215 MDMin: 18 12:37:04 -1321.694323 0.0170 MDMin: 19 12:37:04 -1321.694428 0.0197 MDMin: 20 12:37:05 -1321.694503 0.0140 MDMin: 21 12:37:06 -1321.694567 0.0093 MDMin: 22 12:37:06 -1321.694640 0.0106 MDMin: 23 12:37:07 -1321.694708 0.0107 MDMin: 24 12:37:08 -1321.694755 0.0092 MDMin: 25 12:37:08 -1321.694796 0.0066 MDMin: 26 12:37:09 -1321.694847 0.0077 MDMin: 27 12:37:10 -1321.694892 0.0084 MDMin: 28 12:37:10 -1321.694921 0.0066 MDMin: 29 12:37:11 -1321.694948 0.0049 MDMin: 30 12:37:11 -1321.694984 0.0059 MDMin: 31 12:37:11 -1321.695015 0.0069 MDMin: 32 12:37:11 -1321.695033 0.0049 MDMin: 33 12:37:12 -1321.695052 0.0037 MDMin: 34 12:37:12 -1321.695077 0.0046 MDMin: 35 12:37:13 -1321.695099 0.0057 MDMin: 36 12:37:13 -1321.695111 0.0037 MDMin: 37 12:37:13 -1321.695123 0.0028 MDMin: 38 12:37:13 -1321.695141 0.0036 MDMin: 39 12:37:14 -1321.695157 0.0047 MDMin: 40 12:37:14 -1321.695166 0.0028 MDMin: 41 12:37:15 -1321.695174 0.0021 MDMin: 42 12:37:15 -1321.695188 0.0027 MDMin: 43 12:37:16 -1321.695200 0.0039 MDMin: 44 12:37:17 -1321.695206 0.0022 MDMin: 45 12:37:17 -1321.695212 0.0016 MDMin: 46 12:37:18 -1321.695222 0.0020 MDMin: 47 12:37:18 -1321.695232 0.0032 MDMin: 48 12:37:19 -1321.695237 0.0019 MDMin: 49 12:37:19 -1321.695240 0.0010 MDMin: 50 12:37:20 -1321.695248 0.0012 MDMin: 51 12:37:20 -1321.695259 0.0024 MDMin: 52 12:37:21 -1321.695264 0.0023 MDMin: 53 12:37:21 -1321.695266 0.0008 Optimization terminated successfully. Current function value: 1321.688098 Iterations: 15 Function evaluations: 30 Formation Energy: 1.893319525956258 Migration Energy: 2.064832005188464 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:25 -2589.027593 3.5758 MDMin: 1 12:37:25 -2589.775646 1.5269 MDMin: 2 12:37:26 -2590.015146 0.9283 MDMin: 3 12:37:26 -2590.097108 0.4428 MDMin: 4 12:37:27 -2590.128332 0.4034 MDMin: 5 12:37:28 -2590.142971 0.2051 MDMin: 6 12:37:29 -2590.151523 0.1364 MDMin: 7 12:37:29 -2590.156191 0.0655 MDMin: 8 12:37:30 -2590.159314 0.0515 MDMin: 9 12:37:30 -2590.161273 0.1022 MDMin: 10 12:37:31 -2590.161783 0.0458 MDMin: 11 12:37:32 -2590.162339 0.0432 MDMin: 12 12:37:33 -2590.162713 0.0453 MDMin: 13 12:37:34 -2590.162983 0.0331 MDMin: 14 12:37:34 -2590.163237 0.0375 MDMin: 15 12:37:34 -2590.163451 0.0523 MDMin: 16 12:37:35 -2590.163600 0.0360 MDMin: 17 12:37:35 -2590.163725 0.0230 MDMin: 18 12:37:37 -2590.163861 0.0185 MDMin: 19 12:37:38 -2590.163988 0.0201 MDMin: 20 12:37:39 -2590.164080 0.0139 MDMin: 21 12:37:39 -2590.164161 0.0098 MDMin: 22 12:37:40 -2590.164252 0.0098 MDMin: 23 12:37:41 -2590.164337 0.0103 MDMin: 24 12:37:41 -2590.164398 0.0079 MDMin: 25 12:37:42 -2590.164454 0.0064 MDMin: 26 12:37:42 -2590.164521 0.0067 MDMin: 27 12:37:43 -2590.164583 0.0076 MDMin: 28 12:37:44 -2590.164625 0.0059 MDMin: 29 12:37:45 -2590.164666 0.0049 MDMin: 30 12:37:45 -2590.164716 0.0056 MDMin: 31 12:37:46 -2590.164762 0.0064 MDMin: 32 12:37:46 -2590.164792 0.0050 MDMin: 33 12:37:47 -2590.164822 0.0041 MDMin: 34 12:37:47 -2590.164861 0.0049 MDMin: 35 12:37:48 -2590.164895 0.0056 MDMin: 36 12:37:49 -2590.164917 0.0042 MDMin: 37 12:37:49 -2590.164939 0.0034 MDMin: 38 12:37:50 -2590.164969 0.0043 MDMin: 39 12:37:50 -2590.164995 0.0050 MDMin: 40 12:37:51 -2590.165011 0.0036 MDMin: 41 12:37:51 -2590.165028 0.0029 MDMin: 42 12:37:52 -2590.165052 0.0038 MDMin: 43 12:37:53 -2590.165071 0.0045 MDMin: 44 12:37:54 -2590.165084 0.0030 MDMin: 45 12:37:54 -2590.165097 0.0025 MDMin: 46 12:37:55 -2590.165115 0.0033 MDMin: 47 12:37:55 -2590.165131 0.0039 MDMin: 48 12:37:56 -2590.165140 0.0025 MDMin: 49 12:37:56 -2590.165151 0.0021 MDMin: 50 12:37:57 -2590.165165 0.0029 MDMin: 51 12:37:57 -2590.165177 0.0034 MDMin: 52 12:37:58 -2590.165185 0.0021 MDMin: 53 12:37:58 -2590.165193 0.0018 MDMin: 54 12:37:59 -2590.165205 0.0026 MDMin: 55 12:38:00 -2590.165215 0.0030 MDMin: 56 12:38:00 -2590.165220 0.0017 MDMin: 57 12:38:01 -2590.165228 0.0016 MDMin: 58 12:38:02 -2590.165238 0.0023 MDMin: 59 12:38:03 -2590.165245 0.0026 MDMin: 60 12:38:03 -2590.165250 0.0013 MDMin: 61 12:38:03 -2590.165257 0.0013 MDMin: 62 12:38:04 -2590.165265 0.0021 MDMin: 63 12:38:05 -2590.165271 0.0022 MDMin: 64 12:38:05 -2590.165275 0.0010 Optimization terminated successfully. Current function value: 2590.158078 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8916070756031331 Migration Energy: 2.0580728258564704 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:09 -4481.321479 3.5801 MDMin: 1 12:38:09 -4482.071053 1.5276 MDMin: 2 12:38:10 -4482.310513 0.9301 MDMin: 3 12:38:11 -4482.392833 0.4435 MDMin: 4 12:38:12 -4482.424514 0.4043 MDMin: 5 12:38:13 -4482.439332 0.2056 MDMin: 6 12:38:14 -4482.448324 0.1355 MDMin: 7 12:38:14 -4482.453286 0.0664 MDMin: 8 12:38:15 -4482.456575 0.0550 MDMin: 9 12:38:16 -4482.458613 0.1065 MDMin: 10 12:38:16 -4482.459338 0.0505 MDMin: 11 12:38:17 -4482.459948 0.0423 MDMin: 12 12:38:18 -4482.460401 0.0502 MDMin: 13 12:38:18 -4482.460713 0.0395 MDMin: 14 12:38:19 -4482.460982 0.0363 MDMin: 15 12:38:20 -4482.461221 0.0507 MDMin: 16 12:38:20 -4482.461398 0.0415 MDMin: 17 12:38:21 -4482.461537 0.0276 MDMin: 18 12:38:21 -4482.461677 0.0194 MDMin: 19 12:38:21 -4482.461813 0.0203 MDMin: 20 12:38:22 -4482.461920 0.0155 MDMin: 21 12:38:22 -4482.462008 0.0111 MDMin: 22 12:38:22 -4482.462100 0.0097 MDMin: 23 12:38:23 -4482.462190 0.0103 MDMin: 24 12:38:23 -4482.462261 0.0079 MDMin: 25 12:38:23 -4482.462321 0.0066 MDMin: 26 12:38:24 -4482.462389 0.0064 MDMin: 27 12:38:25 -4482.462455 0.0071 MDMin: 28 12:38:26 -4482.462506 0.0062 MDMin: 29 12:38:27 -4482.462550 0.0048 MDMin: 30 12:38:28 -4482.462602 0.0052 MDMin: 31 12:38:28 -4482.462653 0.0057 MDMin: 32 12:38:29 -4482.462691 0.0050 MDMin: 33 12:38:30 -4482.462725 0.0039 MDMin: 34 12:38:30 -4482.462766 0.0044 MDMin: 35 12:38:31 -4482.462806 0.0053 MDMin: 36 12:38:31 -4482.462835 0.0043 MDMin: 37 12:38:32 -4482.462861 0.0035 MDMin: 38 12:38:33 -4482.462894 0.0040 MDMin: 39 12:38:33 -4482.462926 0.0050 MDMin: 40 12:38:34 -4482.462949 0.0039 MDMin: 41 12:38:35 -4482.462969 0.0031 MDMin: 42 12:38:35 -4482.462996 0.0036 MDMin: 43 12:38:36 -4482.463023 0.0047 MDMin: 44 12:38:37 -4482.463040 0.0035 MDMin: 45 12:38:38 -4482.463057 0.0026 MDMin: 46 12:38:39 -4482.463079 0.0031 MDMin: 47 12:38:39 -4482.463101 0.0041 MDMin: 48 12:38:40 -4482.463114 0.0029 MDMin: 49 12:38:41 -4482.463127 0.0021 MDMin: 50 12:38:42 -4482.463145 0.0024 MDMin: 51 12:38:42 -4482.463164 0.0032 MDMin: 52 12:38:43 -4482.463175 0.0023 MDMin: 53 12:38:43 -4482.463185 0.0017 MDMin: 54 12:38:44 -4482.463200 0.0021 MDMin: 55 12:38:45 -4482.463216 0.0029 MDMin: 56 12:38:46 -4482.463225 0.0023 MDMin: 57 12:38:46 -4482.463233 0.0014 MDMin: 58 12:38:47 -4482.463246 0.0018 MDMin: 59 12:38:47 -4482.463261 0.0027 MDMin: 60 12:38:48 -4482.463269 0.0022 MDMin: 61 12:38:49 -4482.463275 0.0011 MDMin: 62 12:38:50 -4482.463286 0.0013 MDMin: 63 12:38:51 -4482.463302 0.0024 MDMin: 64 12:38:52 -4482.463310 0.0025 MDMin: 65 12:38:52 -4482.463314 0.0008 Optimization terminated successfully. Current function value: 4482.456108 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8908230802117032 Migration Energy: 2.0558647173029385 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 2.064832005188464, 1.893319525956258] [5, 2.0580728258564704, 1.8916070756031331] [6, 2.0558647173029385, 1.8908230802117032] [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: [2.064832005188464, 2.0580728258564704] Fitting Results: (array([2.05098123, 0.88644975]), 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: [2.0580728258564704, 2.0558647173029385] Fitting Results: (array([2.0528316 , 0.65515309]), 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: [2.064832005188464, 2.0580728258564704, 2.0558647173029385] Fitting Results: (array([2.05179504, 0.82763148]), array([1.85571322e-07]), 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: [1.893319525956258, 1.8916070756031331] Fitting Results: (array([1.88981041, 0.22458365]), 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: [1.8916070756031331, 1.8908230802117032] Fitting Results: (array([1.88974616, 0.23261402]), 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: [1.893319525956258, 1.8916070756031331, 1.8908230802117032] Fitting Results: (array([1.88978215, 0.22662576]), array([2.23687975e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [2.0528316011579775, 0.001036558734742954] Vacancy Formation Energy: [1.8897461634652337, 3.5988173318513006e-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" 2.0528316011579775 "source-unit" "eV" "source-std-uncert-value" 0.001036558734742954 } "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" 3.9211411714553863 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211411714553863 "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" [ "Pd" ] } } { "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" 1.8897461634652337 "source-unit" "eV" "source-std-uncert-value" 3.5988173318513006e-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" 3.9211411714553863 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211411714553863 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -20.794450966393626 "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" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211411714553863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211411714553863 "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" [ "Pd" ] } } ]