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_WilsonMendelev_2016_Mg__MO_574574915905_000 hcp [3.1852901549592247, 5.185314896254276] 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 10:21:06 -379.622684 0.7755 MDMin: 1 10:21:07 -379.670438 0.6972 MDMin: 2 10:21:07 -379.777756 0.4834 MDMin: 3 10:21:08 -379.872624 0.2175 MDMin: 4 10:21:09 -379.923901 0.0719 MDMin: 5 10:21:10 -379.943114 0.0426 MDMin: 6 10:21:10 -379.947448 0.0617 MDMin: 7 10:21:11 -379.948158 0.0479 MDMin: 8 10:21:11 -379.949263 0.0261 MDMin: 9 10:21:12 -379.950280 0.0148 MDMin: 10 10:21:12 -379.951238 0.0147 MDMin: 11 10:21:13 -379.952234 0.0128 MDMin: 12 10:21:13 -379.953186 0.0149 MDMin: 13 10:21:14 -379.953892 0.0210 MDMin: 14 10:21:15 -379.954100 0.0094 MDMin: 15 10:21:15 -379.954343 0.0085 MDMin: 16 10:21:16 -379.954635 0.0079 MDMin: 17 10:21:17 -379.954960 0.0103 MDMin: 18 10:21:18 -379.955276 0.0181 MDMin: 19 10:21:19 -379.955481 0.0204 MDMin: 20 10:21:19 -379.955569 0.0057 MDMin: 21 10:21:20 -379.955697 0.0049 MDMin: 22 10:21:21 -379.955863 0.0048 MDMin: 23 10:21:22 -379.956060 0.0044 MDMin: 24 10:21:23 -379.956279 0.0042 MDMin: 25 10:21:23 -379.956513 0.0055 MDMin: 26 10:21:24 -379.956723 0.0110 MDMin: 27 10:21:25 -379.956806 0.0093 MDMin: 28 10:21:25 -379.956842 0.0036 MDMin: 29 10:21:26 -379.956904 0.0032 MDMin: 30 10:21:26 -379.956985 0.0032 MDMin: 31 10:21:27 -379.957084 0.0030 MDMin: 32 10:21:27 -379.957199 0.0034 MDMin: 33 10:21:29 -379.957320 0.0053 MDMin: 34 10:21:29 -379.957425 0.0120 MDMin: 35 10:21:30 -379.957463 0.0039 MDMin: 36 10:21:31 -379.957503 0.0026 MDMin: 37 10:21:32 -379.957556 0.0023 MDMin: 38 10:21:33 -379.957620 0.0024 MDMin: 39 10:21:34 -379.957695 0.0029 MDMin: 40 10:21:35 -379.957776 0.0052 MDMin: 41 10:21:36 -379.957844 0.0094 MDMin: 42 10:21:36 -379.957876 0.0034 MDMin: 43 10:21:37 -379.957905 0.0020 MDMin: 44 10:21:39 -379.957943 0.0019 MDMin: 45 10:21:40 -379.957990 0.0020 MDMin: 46 10:21:41 -379.958044 0.0028 MDMin: 47 10:21:42 -379.958101 0.0047 MDMin: 48 10:21:42 -379.958146 0.0082 MDMin: 49 10:21:43 -379.958166 0.0022 MDMin: 50 10:21:45 -379.958190 0.0016 MDMin: 51 10:21:46 -379.958220 0.0016 MDMin: 52 10:21:46 -379.958257 0.0019 MDMin: 53 10:21:47 -379.958299 0.0028 MDMin: 54 10:21:49 -379.958339 0.0052 MDMin: 55 10:21:50 -379.958364 0.0042 MDMin: 56 10:21:51 -379.958378 0.0014 MDMin: 57 10:21:51 -379.958397 0.0014 MDMin: 58 10:21:52 -379.958422 0.0014 MDMin: 59 10:21:52 -379.958453 0.0014 MDMin: 60 10:21:53 -379.958488 0.0013 MDMin: 61 10:21:54 -379.958527 0.0022 MDMin: 62 10:21:55 -379.958558 0.0039 MDMin: 63 10:21:56 -379.958570 0.0012 MDMin: 64 10:21:57 -379.958584 0.0012 MDMin: 65 10:21:57 -379.958602 0.0012 MDMin: 66 10:21:59 -379.958624 0.0012 MDMin: 67 10:22:00 -379.958650 0.0012 MDMin: 68 10:22:00 -379.958677 0.0014 MDMin: 69 10:22:01 -379.958700 0.0021 MDMin: 70 10:22:02 -379.958711 0.0012 MDMin: 71 10:22:03 -379.958722 0.0011 MDMin: 72 10:22:04 -379.958734 0.0010 MDMin: 73 10:22:04 -379.958751 0.0011 MDMin: 74 10:22:05 -379.958769 0.0015 MDMin: 75 10:22:06 -379.958788 0.0027 MDMin: 76 10:22:07 -379.958801 0.0035 MDMin: 77 10:22:08 -379.958808 0.0010 Optimization terminated successfully. Current function value: 379.955905 Iterations: 15 Function evaluations: 30 Formation Energy: 0.925576065933285 Migration Energy: 0.6167957694466963 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:11 -658.469265 0.7753 MDMin: 1 10:22:12 -658.516996 0.6970 MDMin: 2 10:22:14 -658.624241 0.4832 MDMin: 3 10:22:15 -658.718921 0.2167 MDMin: 4 10:22:16 -658.769827 0.0656 MDMin: 5 10:22:16 -658.788753 0.0410 MDMin: 6 10:22:17 -658.792609 0.0642 MDMin: 7 10:22:18 -658.793098 0.0544 MDMin: 8 10:22:19 -658.794161 0.0311 MDMin: 9 10:22:20 -658.795160 0.0146 MDMin: 10 10:22:21 -658.796064 0.0132 MDMin: 11 10:22:22 -658.797030 0.0129 MDMin: 12 10:22:23 -658.797992 0.0182 MDMin: 13 10:22:24 -658.798775 0.0427 MDMin: 14 10:22:25 -658.799018 0.0148 MDMin: 15 10:22:26 -658.799211 0.0075 MDMin: 16 10:22:27 -658.799469 0.0070 MDMin: 17 10:22:28 -658.799785 0.0065 MDMin: 18 10:22:29 -658.800144 0.0061 MDMin: 19 10:22:30 -658.800519 0.0085 MDMin: 20 10:22:31 -658.800844 0.0141 MDMin: 21 10:22:32 -658.800967 0.0093 MDMin: 22 10:22:33 -658.801053 0.0045 MDMin: 23 10:22:34 -658.801172 0.0041 MDMin: 24 10:22:35 -658.801321 0.0041 MDMin: 25 10:22:35 -658.801493 0.0054 MDMin: 26 10:22:37 -658.801676 0.0082 MDMin: 27 10:22:38 -658.801823 0.0167 MDMin: 28 10:22:39 -658.801872 0.0034 MDMin: 29 10:22:40 -658.801936 0.0030 MDMin: 30 10:22:41 -658.802020 0.0028 MDMin: 31 10:22:42 -658.802121 0.0029 MDMin: 32 10:22:43 -658.802235 0.0034 MDMin: 33 10:22:44 -658.802353 0.0057 MDMin: 34 10:22:44 -658.802441 0.0102 MDMin: 35 10:22:45 -658.802469 0.0022 MDMin: 36 10:22:46 -658.802512 0.0021 MDMin: 37 10:22:47 -658.802567 0.0021 MDMin: 38 10:22:48 -658.802634 0.0021 MDMin: 39 10:22:48 -658.802709 0.0026 MDMin: 40 10:22:49 -658.802786 0.0048 MDMin: 41 10:22:50 -658.802843 0.0081 MDMin: 42 10:22:50 -658.802860 0.0017 MDMin: 43 10:22:51 -658.802889 0.0017 MDMin: 44 10:22:53 -658.802927 0.0016 MDMin: 45 10:22:53 -658.802972 0.0017 MDMin: 46 10:22:54 -658.803024 0.0022 MDMin: 47 10:22:56 -658.803077 0.0040 MDMin: 48 10:22:56 -658.803115 0.0061 MDMin: 49 10:22:57 -658.803130 0.0014 MDMin: 50 10:22:58 -658.803152 0.0014 MDMin: 51 10:22:59 -658.803180 0.0013 MDMin: 52 10:23:00 -658.803215 0.0013 MDMin: 53 10:23:01 -658.803255 0.0013 MDMin: 54 10:23:02 -658.803300 0.0018 MDMin: 55 10:23:03 -658.803345 0.0036 MDMin: 56 10:23:04 -658.803379 0.0078 MDMin: 57 10:23:05 -658.803388 0.0027 MDMin: 58 10:23:06 -658.803403 0.0015 MDMin: 59 10:23:07 -658.803421 0.0014 MDMin: 60 10:23:08 -658.803443 0.0015 MDMin: 61 10:23:09 -658.803468 0.0023 MDMin: 62 10:23:10 -658.803492 0.0034 MDMin: 63 10:23:10 -658.803510 0.0034 MDMin: 64 10:23:11 -658.803521 0.0014 MDMin: 65 10:23:12 -658.803535 0.0010 Optimization terminated successfully. Current function value: 658.800673 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9255326039326519 Migration Energy: 0.6182006818315813 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:23:18 -1047.628373 0.7750 MDMin: 1 10:23:20 -1047.676071 0.6968 MDMin: 2 10:23:21 -1047.783242 0.4830 MDMin: 3 10:23:22 -1047.877853 0.2166 MDMin: 4 10:23:23 -1047.928676 0.0639 MDMin: 5 10:23:24 -1047.947506 0.0402 MDMin: 6 10:23:25 -1047.951284 0.0642 MDMin: 7 10:23:26 -1047.951750 0.0546 MDMin: 8 10:23:27 -1047.952771 0.0296 MDMin: 9 10:23:28 -1047.953731 0.0138 MDMin: 10 10:23:29 -1047.954606 0.0132 MDMin: 11 10:23:30 -1047.955537 0.0127 MDMin: 12 10:23:31 -1047.956459 0.0183 MDMin: 13 10:23:32 -1047.957205 0.0423 MDMin: 14 10:23:33 -1047.957432 0.0133 MDMin: 15 10:23:34 -1047.957631 0.0072 MDMin: 16 10:23:35 -1047.957889 0.0067 MDMin: 17 10:23:36 -1047.958204 0.0062 MDMin: 18 10:23:37 -1047.958557 0.0061 MDMin: 19 10:23:38 -1047.958921 0.0103 MDMin: 20 10:23:40 -1047.959206 0.0153 MDMin: 21 10:23:41 -1047.959305 0.0051 MDMin: 22 10:23:43 -1047.959426 0.0046 MDMin: 23 10:23:44 -1047.959577 0.0048 MDMin: 24 10:23:45 -1047.959752 0.0058 MDMin: 25 10:23:46 -1047.959933 0.0112 MDMin: 26 10:23:47 -1047.960071 0.0153 MDMin: 27 10:23:48 -1047.960126 0.0036 MDMin: 28 10:23:49 -1047.960199 0.0030 MDMin: 29 10:23:50 -1047.960295 0.0030 MDMin: 30 10:23:50 -1047.960410 0.0030 MDMin: 31 10:23:51 -1047.960538 0.0036 MDMin: 32 10:23:52 -1047.960671 0.0073 MDMin: 33 10:23:53 -1047.960764 0.0123 MDMin: 34 10:23:54 -1047.960791 0.0030 MDMin: 35 10:23:55 -1047.960838 0.0024 MDMin: 36 10:23:56 -1047.960896 0.0024 MDMin: 37 10:23:57 -1047.960966 0.0027 MDMin: 38 10:23:58 -1047.961043 0.0036 MDMin: 39 10:23:58 -1047.961115 0.0070 MDMin: 40 10:23:59 -1047.961158 0.0061 MDMin: 41 10:24:00 -1047.961180 0.0017 MDMin: 42 10:24:00 -1047.961213 0.0016 MDMin: 43 10:24:01 -1047.961254 0.0016 MDMin: 44 10:24:02 -1047.961304 0.0015 MDMin: 45 10:24:02 -1047.961361 0.0017 MDMin: 46 10:24:03 -1047.961423 0.0026 MDMin: 47 10:24:04 -1047.961478 0.0066 MDMin: 48 10:24:05 -1047.961504 0.0039 MDMin: 49 10:24:05 -1047.961516 0.0012 MDMin: 50 10:24:06 -1047.961536 0.0013 MDMin: 51 10:24:07 -1047.961562 0.0012 MDMin: 52 10:24:08 -1047.961594 0.0012 MDMin: 53 10:24:09 -1047.961630 0.0013 MDMin: 54 10:24:10 -1047.961671 0.0018 MDMin: 55 10:24:11 -1047.961710 0.0044 MDMin: 56 10:24:12 -1047.961735 0.0055 MDMin: 57 10:24:12 -1047.961742 0.0020 MDMin: 58 10:24:13 -1047.961755 0.0012 MDMin: 59 10:24:13 -1047.961771 0.0011 MDMin: 60 10:24:13 -1047.961792 0.0012 MDMin: 61 10:24:14 -1047.961815 0.0016 MDMin: 62 10:24:14 -1047.961841 0.0028 MDMin: 63 10:24:15 -1047.961862 0.0040 MDMin: 64 10:24:15 -1047.961873 0.0016 MDMin: 65 10:24:16 -1047.961884 0.0009 Optimization terminated successfully. Current function value: 1047.959032 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9255143551058609 Migration Energy: 0.6187444906763631 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6167957694466963, 0.925576065933285] [6, 0.6182006818315813, 0.9255326039326519] [7, 0.6187444906763631, 0.9255143551058609] [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: [0.6167957694466963, 0.6182006818315813] Fitting Results: (array([ 0.62013051, -0.41684214]), 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: [0.6182006818315813, 0.6187444906763631] Fitting Results: (array([ 0.61966939, -0.31724181]), 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: [0.6167957694466963, 0.6182006818315813, 0.6187444906763631] Fitting Results: (array([ 0.61992379, -0.38793175]), array([8.24704332e-09]), 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: [0.925576065933285, 0.9255326039326519] Fitting Results: (array([0.9254729 , 0.01289532]), 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: [0.9255326039326519, 0.9255143551058609] Fitting Results: (array([0.92548332, 0.01064582]), 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: [0.925576065933285, 0.9255326039326519, 0.9255143551058609] Fitting Results: (array([0.92547757, 0.01224237]), array([4.20676726e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.619669393908433, 0.00025439695635742776] Vacancy Formation Energy: [0.9254833177311612, 5.7456215373230535e-06] 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" 0.619669393908433 "source-unit" "eV" "source-std-uncert-value" 0.00025439695635742776 } "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" 3.1852901549592247 "source-unit" "angstrom" } "host-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "host-c" { "source-value" 5.185314896254276 "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" 0.9254833177311612 "source-unit" "eV" "source-std-uncert-value" 5.7456215373230535e-06 } "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" 3.1852901549592247 "source-unit" "angstrom" } "host-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "host-c" { "source-value" 5.185314896254276 "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" -3.0642431845505644 "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" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1852901549592247 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.185314896254276 "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" ] } } ]