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: Mg EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mg__MO_894868634445_000 hcp [3.1970705983942023, 5.2112387530133795] 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 10:21:03 -384.466972 0.9632 MDMin: 1 10:21:04 -384.537675 0.8428 MDMin: 2 10:21:05 -384.686149 0.5423 MDMin: 3 10:21:05 -384.798554 0.2070 MDMin: 4 10:21:07 -384.849062 0.0701 MDMin: 5 10:21:07 -384.868197 0.0550 MDMin: 6 10:21:08 -384.874035 0.0420 MDMin: 7 10:21:09 -384.876209 0.0217 MDMin: 8 10:21:10 -384.877809 0.0153 MDMin: 9 10:21:10 -384.879357 0.0137 MDMin: 10 10:21:11 -384.880728 0.0113 MDMin: 11 10:21:11 -384.881984 0.0102 MDMin: 12 10:21:12 -384.882949 0.0170 MDMin: 13 10:21:12 -384.883545 0.0477 MDMin: 14 10:21:12 -384.883582 0.0390 MDMin: 15 10:21:12 -384.883675 0.0180 MDMin: 16 10:21:12 -384.883840 0.0066 MDMin: 17 10:21:13 -384.884013 0.0056 MDMin: 18 10:21:13 -384.884221 0.0050 MDMin: 19 10:21:13 -384.884446 0.0058 MDMin: 20 10:21:14 -384.884648 0.0129 MDMin: 21 10:21:15 -384.884840 0.0226 MDMin: 22 10:21:15 -384.884928 0.0099 MDMin: 23 10:21:16 -384.884981 0.0032 MDMin: 24 10:21:17 -384.885038 0.0031 MDMin: 25 10:21:17 -384.885112 0.0028 MDMin: 26 10:21:18 -384.885232 0.0029 MDMin: 27 10:21:19 -384.885315 0.0040 MDMin: 28 10:21:19 -384.885430 0.0093 MDMin: 29 10:21:20 -384.885528 0.0156 MDMin: 30 10:21:20 -384.885548 0.0037 MDMin: 31 10:21:21 -384.885576 0.0020 MDMin: 32 10:21:22 -384.885612 0.0020 MDMin: 33 10:21:23 -384.885664 0.0018 MDMin: 34 10:21:24 -384.885729 0.0018 MDMin: 35 10:21:25 -384.885807 0.0025 MDMin: 36 10:21:25 -384.885884 0.0060 MDMin: 37 10:21:26 -384.885907 0.0113 MDMin: 38 10:21:27 -384.885915 0.0042 MDMin: 39 10:21:28 -384.885942 0.0014 MDMin: 40 10:21:29 -384.885951 0.0013 MDMin: 41 10:21:30 -384.885972 0.0012 MDMin: 42 10:21:30 -384.885997 0.0012 MDMin: 43 10:21:32 -384.886056 0.0015 MDMin: 44 10:21:32 -384.886079 0.0030 MDMin: 45 10:21:33 -384.886121 0.0063 MDMin: 46 10:21:34 -384.886122 0.0078 MDMin: 47 10:21:35 -384.886132 0.0010 MDMin: 48 10:21:36 -384.886152 0.0009 Optimization terminated successfully. Current function value: 384.883879 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6520827330705856 Migration Energy: 0.417461557155832 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:21:37 -666.564993 0.9658 MDMin: 1 10:21:38 -666.636080 0.8449 MDMin: 2 10:21:39 -666.785198 0.5430 MDMin: 3 10:21:39 -666.897866 0.2066 MDMin: 4 10:21:41 -666.948504 0.0684 MDMin: 5 10:21:41 -666.967446 0.0549 MDMin: 6 10:21:42 -666.972814 0.0434 MDMin: 7 10:21:43 -666.974770 0.0217 MDMin: 8 10:21:43 -666.976274 0.0151 MDMin: 9 10:21:44 -666.977647 0.0133 MDMin: 10 10:21:45 -666.979069 0.0108 MDMin: 11 10:21:46 -666.980375 0.0091 MDMin: 12 10:21:48 -666.981475 0.0119 MDMin: 13 10:21:49 -666.982472 0.0351 MDMin: 14 10:21:50 -666.982724 0.0266 MDMin: 15 10:21:50 -666.982759 0.0197 MDMin: 16 10:21:51 -666.982841 0.0091 MDMin: 17 10:21:52 -666.982953 0.0053 MDMin: 18 10:21:53 -666.983102 0.0046 MDMin: 19 10:21:54 -666.983258 0.0044 MDMin: 20 10:21:54 -666.983453 0.0041 MDMin: 21 10:21:55 -666.983687 0.0038 MDMin: 22 10:21:56 -666.983935 0.0097 MDMin: 23 10:21:57 -666.984099 0.0278 MDMin: 24 10:21:57 -666.984126 0.0098 MDMin: 25 10:21:58 -666.984164 0.0028 MDMin: 26 10:21:59 -666.984237 0.0028 MDMin: 27 10:22:00 -666.984305 0.0026 MDMin: 28 10:22:01 -666.984354 0.0025 MDMin: 29 10:22:02 -666.984434 0.0023 MDMin: 30 10:22:03 -666.984533 0.0025 MDMin: 31 10:22:04 -666.984651 0.0051 MDMin: 32 10:22:04 -666.984724 0.0139 MDMin: 33 10:22:05 -666.984756 0.0099 MDMin: 34 10:22:05 -666.984764 0.0025 MDMin: 35 10:22:06 -666.984780 0.0017 MDMin: 36 10:22:07 -666.984808 0.0016 MDMin: 37 10:22:08 -666.984843 0.0015 MDMin: 38 10:22:09 -666.984881 0.0014 MDMin: 39 10:22:09 -666.984954 0.0014 MDMin: 40 10:22:10 -666.984984 0.0019 MDMin: 41 10:22:11 -666.984999 0.0044 MDMin: 42 10:22:11 -666.985044 0.0094 MDMin: 43 10:22:12 -666.985069 0.0031 MDMin: 44 10:22:13 -666.985083 0.0011 MDMin: 45 10:22:14 -666.985106 0.0010 Optimization terminated successfully. Current function value: 666.982838 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6543368057100452 Migration Energy: 0.4187507932746257 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:22:15 -1060.264897 0.9662 MDMin: 1 10:22:16 -1060.336042 0.8451 MDMin: 2 10:22:17 -1060.485242 0.5430 MDMin: 3 10:22:17 -1060.597847 0.2063 MDMin: 4 10:22:18 -1060.647970 0.0679 MDMin: 5 10:22:19 -1060.666804 0.0549 MDMin: 6 10:22:20 -1060.672304 0.0430 MDMin: 7 10:22:21 -1060.674374 0.0220 MDMin: 8 10:22:21 -1060.675855 0.0149 MDMin: 9 10:22:23 -1060.677237 0.0130 MDMin: 10 10:22:23 -1060.678700 0.0106 MDMin: 11 10:22:24 -1060.680113 0.0088 MDMin: 12 10:22:25 -1060.681320 0.0110 MDMin: 13 10:22:25 -1060.682261 0.0266 MDMin: 14 10:22:26 -1060.682563 0.0278 MDMin: 15 10:22:28 -1060.682587 0.0225 MDMin: 16 10:22:28 -1060.682665 0.0121 MDMin: 17 10:22:29 -1060.682794 0.0057 MDMin: 18 10:22:31 -1060.682924 0.0046 MDMin: 19 10:22:31 -1060.683110 0.0043 MDMin: 20 10:22:33 -1060.683230 0.0041 MDMin: 21 10:22:34 -1060.683410 0.0059 MDMin: 22 10:22:35 -1060.683589 0.0132 MDMin: 23 10:22:36 -1060.683704 0.0306 MDMin: 24 10:22:37 -1060.683752 0.0049 MDMin: 25 10:22:37 -1060.683806 0.0030 MDMin: 26 10:22:38 -1060.683891 0.0030 MDMin: 27 10:22:39 -1060.684001 0.0028 MDMin: 28 10:22:40 -1060.684110 0.0027 MDMin: 29 10:22:41 -1060.684195 0.0027 MDMin: 30 10:22:41 -1060.684259 0.0052 MDMin: 31 10:22:42 -1060.684341 0.0126 MDMin: 32 10:22:43 -1060.684407 0.0161 MDMin: 33 10:22:44 -1060.684425 0.0059 MDMin: 34 10:22:44 -1060.684467 0.0019 MDMin: 35 10:22:45 -1060.684504 0.0019 MDMin: 36 10:22:46 -1060.684553 0.0018 MDMin: 37 10:22:47 -1060.684615 0.0017 MDMin: 38 10:22:48 -1060.684672 0.0016 MDMin: 39 10:22:48 -1060.684749 0.0023 MDMin: 40 10:22:49 -1060.684795 0.0052 MDMin: 41 10:22:50 -1060.684827 0.0127 MDMin: 42 10:22:51 -1060.684846 0.0051 MDMin: 43 10:22:51 -1060.684859 0.0012 MDMin: 44 10:22:52 -1060.684891 0.0012 MDMin: 45 10:22:53 -1060.684919 0.0011 MDMin: 46 10:22:54 -1060.684973 0.0011 MDMin: 47 10:22:55 -1060.684992 0.0012 MDMin: 48 10:22:56 -1060.685028 0.0015 MDMin: 49 10:22:57 -1060.685043 0.0021 MDMin: 50 10:22:57 -1060.685070 0.0042 MDMin: 51 10:22:58 -1060.685099 0.0062 MDMin: 52 10:22:59 -1060.685116 0.0008 Optimization terminated successfully. Current function value: 1060.682836 Iterations: 15 Function evaluations: 30 Formation Energy: 0.657450833745088 Migration Energy: 0.4191300300653893 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.417461557155832, 0.6520827330705856] [6, 0.4187507932746257, 0.6543368057100452] [7, 0.4191300300653893, 0.657450833745088] [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: [0.417461557155832, 0.4187507932746257] Fitting Results: (array([ 0.42052172, -0.38252061]), 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: [0.4187507932746257, 0.4191300300653893] Fitting Results: (array([ 0.41977503, -0.2212354 ]), 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: [0.417461557155832, 0.4187507932746257, 0.4191300300653893] Fitting Results: (array([ 0.42018698, -0.33570532]), array([2.16254838e-08]), 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: [0.6520827330705856, 0.6543368057100452] Fitting Results: (array([ 0.65743306, -0.66879078]), 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: [0.6543368057100452, 0.657450833745088] Fitting Results: (array([ 0.66274713, -1.81663078]), 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: [0.6520827330705856, 0.6543368057100452, 0.657450833745088] Fitting Results: (array([ 0.65981535, -1.0019674 ]), array([1.09531605e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.4197750312213337, 0.0004119511208038884] Vacancy Formation Energy: [0.6627471333952396, 0.0029317875623343648] 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" 0.4197750312213337 "source-unit" "eV" "source-std-uncert-value" 0.0004119511208038884 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1970705983942023 "source-unit" "angstrom" } "host-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "host-c" { "source-value" 5.2112387530133795 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.6627471333952396 "source-unit" "eV" "source-std-uncert-value" 0.0029317875623343648 } "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" [ "hcp" ] } "host-a" { "source-value" 3.1970705983942023 "source-unit" "angstrom" } "host-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "host-c" { "source-value" 5.2112387530133795 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.100027494792302 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1970705983942023 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.197070598394202 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2112387530133795 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]