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: Au EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Au__MO_559016907324_000 fcc [4.079999989271163] 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 11:41:14 -1000.078531 1.0746 MDMin: 1 11:41:14 -1000.165968 0.8854 MDMin: 2 11:41:14 -1000.324145 0.4359 MDMin: 3 11:41:14 -1000.412907 0.1209 MDMin: 4 11:41:15 -1000.447854 0.1014 MDMin: 5 11:41:15 -1000.459343 0.0813 MDMin: 6 11:41:16 -1000.465953 0.0345 MDMin: 7 11:41:16 -1000.469153 0.0280 MDMin: 8 11:41:16 -1000.472369 0.0268 MDMin: 9 11:41:16 -1000.475331 0.0410 MDMin: 10 11:41:17 -1000.477424 0.0690 MDMin: 11 11:41:17 -1000.478087 0.0272 MDMin: 12 11:41:17 -1000.478792 0.0195 MDMin: 13 11:41:17 -1000.479590 0.0204 MDMin: 14 11:41:17 -1000.480410 0.0244 MDMin: 15 11:41:18 -1000.481067 0.0352 MDMin: 16 11:41:18 -1000.481475 0.0198 MDMin: 17 11:41:19 -1000.481847 0.0136 MDMin: 18 11:41:20 -1000.482290 0.0119 MDMin: 19 11:41:20 -1000.482791 0.0151 MDMin: 20 11:41:21 -1000.483278 0.0217 MDMin: 21 11:41:22 -1000.483620 0.0233 MDMin: 22 11:41:23 -1000.483825 0.0099 MDMin: 23 11:41:24 -1000.484061 0.0087 MDMin: 24 11:41:25 -1000.484351 0.0084 MDMin: 25 11:41:26 -1000.484658 0.0100 MDMin: 26 11:41:26 -1000.484970 0.0164 MDMin: 27 11:41:27 -1000.485157 0.0147 MDMin: 28 11:41:28 -1000.485249 0.0067 MDMin: 29 11:41:29 -1000.485377 0.0063 MDMin: 30 11:41:29 -1000.485537 0.0060 MDMin: 31 11:41:30 -1000.485732 0.0056 MDMin: 32 11:41:30 -1000.485933 0.0054 MDMin: 33 11:41:31 -1000.486111 0.0116 MDMin: 34 11:41:32 -1000.486181 0.0102 MDMin: 35 11:41:33 -1000.486199 0.0056 MDMin: 36 11:41:34 -1000.486239 0.0041 MDMin: 37 11:41:36 -1000.486295 0.0040 MDMin: 38 11:41:37 -1000.486360 0.0037 MDMin: 39 11:41:38 -1000.486434 0.0036 MDMin: 40 11:41:38 -1000.486514 0.0047 MDMin: 41 11:41:40 -1000.486564 0.0092 MDMin: 42 11:41:41 -1000.486578 0.0030 MDMin: 43 11:41:41 -1000.486603 0.0028 MDMin: 44 11:41:42 -1000.486631 0.0027 MDMin: 45 11:41:44 -1000.486660 0.0025 MDMin: 46 11:41:45 -1000.486691 0.0032 MDMin: 47 11:41:46 -1000.486711 0.0038 MDMin: 48 11:41:48 -1000.486725 0.0022 MDMin: 49 11:41:48 -1000.486738 0.0019 MDMin: 50 11:41:49 -1000.486752 0.0018 MDMin: 51 11:41:50 -1000.486769 0.0027 MDMin: 52 11:41:51 -1000.486783 0.0037 MDMin: 53 11:41:52 -1000.486792 0.0023 MDMin: 54 11:41:53 -1000.486799 0.0016 MDMin: 55 11:41:54 -1000.486808 0.0016 MDMin: 56 11:41:54 -1000.486818 0.0015 MDMin: 57 11:41:55 -1000.486829 0.0019 MDMin: 58 11:41:56 -1000.486838 0.0026 MDMin: 59 11:41:57 -1000.486843 0.0014 MDMin: 60 11:41:58 -1000.486848 0.0012 MDMin: 61 11:41:59 -1000.486853 0.0012 MDMin: 62 11:41:59 -1000.486859 0.0014 MDMin: 63 11:42:01 -1000.486866 0.0017 MDMin: 64 11:42:02 -1000.486872 0.0016 MDMin: 65 11:42:03 -1000.486876 0.0011 MDMin: 66 11:42:04 -1000.486878 0.0011 MDMin: 67 11:42:05 -1000.486882 0.0012 MDMin: 68 11:42:05 -1000.486886 0.0014 MDMin: 69 11:42:06 -1000.486890 0.0015 MDMin: 70 11:42:07 -1000.486893 0.0015 MDMin: 71 11:42:07 -1000.486895 0.0009 Optimization terminated successfully. Current function value: 1000.483335 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0299972563161646 Migration Energy: 0.6366675021685069 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:10 -1958.997209 1.0802 MDMin: 1 11:42:10 -1959.085532 0.8893 MDMin: 2 11:42:10 -1959.244970 0.4361 MDMin: 3 11:42:11 -1959.334173 0.1213 MDMin: 4 11:42:11 -1959.369285 0.1027 MDMin: 5 11:42:11 -1959.380692 0.0820 MDMin: 6 11:42:11 -1959.387179 0.0329 MDMin: 7 11:42:12 -1959.390245 0.0280 MDMin: 8 11:42:12 -1959.393262 0.0265 MDMin: 9 11:42:13 -1959.395926 0.0428 MDMin: 10 11:42:15 -1959.397611 0.0666 MDMin: 11 11:42:16 -1959.398058 0.0220 MDMin: 12 11:42:17 -1959.398736 0.0180 MDMin: 13 11:42:18 -1959.399515 0.0178 MDMin: 14 11:42:19 -1959.400344 0.0235 MDMin: 15 11:42:20 -1959.401063 0.0344 MDMin: 16 11:42:21 -1959.401455 0.0269 MDMin: 17 11:42:22 -1959.401753 0.0128 MDMin: 18 11:42:23 -1959.402130 0.0100 MDMin: 19 11:42:24 -1959.402590 0.0108 MDMin: 20 11:42:24 -1959.403102 0.0152 MDMin: 21 11:42:25 -1959.403576 0.0217 MDMin: 22 11:42:26 -1959.403882 0.0223 MDMin: 23 11:42:28 -1959.404059 0.0074 MDMin: 24 11:42:29 -1959.404293 0.0072 MDMin: 25 11:42:30 -1959.404588 0.0069 MDMin: 26 11:42:31 -1959.404929 0.0068 MDMin: 27 11:42:32 -1959.405280 0.0135 MDMin: 28 11:42:32 -1959.405569 0.0311 MDMin: 29 11:42:33 -1959.405652 0.0063 MDMin: 30 11:42:35 -1959.405778 0.0055 MDMin: 31 11:42:36 -1959.405941 0.0054 MDMin: 32 11:42:37 -1959.406127 0.0051 MDMin: 33 11:42:37 -1959.406345 0.0059 MDMin: 34 11:42:38 -1959.406550 0.0085 MDMin: 35 11:42:39 -1959.406663 0.0108 MDMin: 36 11:42:40 -1959.406704 0.0045 MDMin: 37 11:42:40 -1959.406776 0.0041 MDMin: 38 11:42:41 -1959.406866 0.0039 MDMin: 39 11:42:42 -1959.406972 0.0038 MDMin: 40 11:42:43 -1959.407092 0.0063 MDMin: 41 11:42:44 -1959.407190 0.0146 MDMin: 42 11:42:46 -1959.407233 0.0072 MDMin: 43 11:42:47 -1959.407267 0.0033 MDMin: 44 11:42:49 -1959.407314 0.0031 MDMin: 45 11:42:51 -1959.407371 0.0031 MDMin: 46 11:42:51 -1959.407438 0.0029 MDMin: 47 11:42:52 -1959.407511 0.0055 MDMin: 48 11:42:52 -1959.407567 0.0084 MDMin: 49 11:42:52 -1959.407590 0.0026 MDMin: 50 11:42:52 -1959.407616 0.0024 MDMin: 51 11:42:53 -1959.407648 0.0024 MDMin: 52 11:42:54 -1959.407686 0.0033 MDMin: 53 11:42:56 -1959.407723 0.0057 MDMin: 54 11:42:57 -1959.407747 0.0059 MDMin: 55 11:42:58 -1959.407760 0.0021 MDMin: 56 11:42:59 -1959.407777 0.0020 MDMin: 57 11:43:00 -1959.407800 0.0019 MDMin: 58 11:43:01 -1959.407827 0.0019 MDMin: 59 11:43:02 -1959.407858 0.0025 MDMin: 60 11:43:03 -1959.407887 0.0037 MDMin: 61 11:43:03 -1959.407909 0.0039 MDMin: 62 11:43:05 -1959.407915 0.0016 MDMin: 63 11:43:06 -1959.407925 0.0015 MDMin: 64 11:43:07 -1959.407938 0.0015 MDMin: 65 11:43:08 -1959.407953 0.0016 MDMin: 66 11:43:08 -1959.407968 0.0020 MDMin: 67 11:43:09 -1959.407983 0.0043 MDMin: 68 11:43:10 -1959.407989 0.0018 MDMin: 69 11:43:11 -1959.407994 0.0012 MDMin: 70 11:43:12 -1959.408001 0.0012 MDMin: 71 11:43:15 -1959.408010 0.0013 MDMin: 72 11:43:16 -1959.408019 0.0018 MDMin: 73 11:43:16 -1959.408028 0.0028 MDMin: 74 11:43:16 -1959.408032 0.0016 MDMin: 75 11:43:17 -1959.408037 0.0011 MDMin: 76 11:43:18 -1959.408041 0.0011 MDMin: 77 11:43:21 -1959.408048 0.0013 MDMin: 78 11:43:23 -1959.408054 0.0016 MDMin: 79 11:43:24 -1959.408061 0.0018 MDMin: 80 11:43:25 -1959.408066 0.0014 MDMin: 81 11:43:26 -1959.408068 0.0010 Optimization terminated successfully. Current function value: 1959.404490 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0277419514641224 Migration Energy: 0.6377682532593099 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:29 -3389.515912 1.0851 MDMin: 1 11:43:32 -3389.604965 0.8929 MDMin: 2 11:43:33 -3389.765481 0.4370 MDMin: 3 11:43:33 -3389.854960 0.1212 MDMin: 4 11:43:34 -3389.889997 0.1033 MDMin: 5 11:43:35 -3389.901385 0.0819 MDMin: 6 11:43:36 -3389.907859 0.0329 MDMin: 7 11:43:37 -3389.910945 0.0281 MDMin: 8 11:43:38 -3389.913967 0.0267 MDMin: 9 11:43:39 -3389.916597 0.0434 MDMin: 10 11:43:40 -3389.918187 0.0667 MDMin: 11 11:43:41 -3389.918569 0.0226 MDMin: 12 11:43:42 -3389.919202 0.0178 MDMin: 13 11:43:43 -3389.919918 0.0154 MDMin: 14 11:43:44 -3389.920683 0.0190 MDMin: 15 11:43:45 -3389.921378 0.0251 MDMin: 16 11:43:46 -3389.921796 0.0276 MDMin: 17 11:43:48 -3389.922054 0.0120 MDMin: 18 11:43:50 -3389.922370 0.0095 MDMin: 19 11:43:51 -3389.922757 0.0097 MDMin: 20 11:43:52 -3389.923188 0.0168 MDMin: 21 11:43:54 -3389.923573 0.0264 MDMin: 22 11:43:56 -3389.923775 0.0181 MDMin: 23 11:43:56 -3389.923923 0.0069 MDMin: 24 11:43:58 -3389.924122 0.0066 MDMin: 25 11:43:59 -3389.924377 0.0064 MDMin: 26 11:44:00 -3389.924663 0.0087 MDMin: 27 11:44:02 -3389.924969 0.0156 MDMin: 28 11:44:04 -3389.925174 0.0190 MDMin: 29 11:44:04 -3389.925260 0.0053 MDMin: 30 11:44:06 -3389.925389 0.0051 MDMin: 31 11:44:08 -3389.925558 0.0048 MDMin: 32 11:44:09 -3389.925771 0.0046 MDMin: 33 11:44:09 -3389.926007 0.0043 MDMin: 34 11:44:11 -3389.926261 0.0041 MDMin: 35 11:44:11 -3389.926528 0.0129 MDMin: 36 11:44:13 -3389.926678 0.0254 MDMin: 37 11:44:14 -3389.926692 0.0186 MDMin: 38 11:44:15 -3389.926737 0.0035 MDMin: 39 11:44:16 -3389.926804 0.0034 MDMin: 40 11:44:17 -3389.926897 0.0033 MDMin: 41 11:44:18 -3389.927002 0.0042 MDMin: 42 11:44:19 -3389.927115 0.0090 MDMin: 43 11:44:21 -3389.927200 0.0143 MDMin: 44 11:44:22 -3389.927231 0.0030 MDMin: 45 11:44:24 -3389.927277 0.0029 MDMin: 46 11:44:25 -3389.927340 0.0027 MDMin: 47 11:44:26 -3389.927413 0.0028 MDMin: 48 11:44:28 -3389.927499 0.0044 MDMin: 49 11:44:29 -3389.927574 0.0089 MDMin: 50 11:44:30 -3389.927614 0.0070 MDMin: 51 11:44:31 -3389.927638 0.0024 MDMin: 52 11:44:32 -3389.927672 0.0024 MDMin: 53 11:44:33 -3389.927717 0.0023 MDMin: 54 11:44:34 -3389.927772 0.0023 MDMin: 55 11:44:35 -3389.927832 0.0026 MDMin: 56 11:44:36 -3389.927894 0.0052 MDMin: 57 11:44:37 -3389.927934 0.0060 MDMin: 58 11:44:38 -3389.927949 0.0020 MDMin: 59 11:44:39 -3389.927972 0.0019 MDMin: 60 11:44:40 -3389.928002 0.0019 MDMin: 61 11:44:40 -3389.928040 0.0019 MDMin: 62 11:44:41 -3389.928080 0.0024 MDMin: 63 11:44:41 -3389.928122 0.0037 MDMin: 64 11:44:42 -3389.928150 0.0057 MDMin: 65 11:44:43 -3389.928161 0.0016 MDMin: 66 11:44:44 -3389.928176 0.0016 MDMin: 67 11:44:44 -3389.928196 0.0015 MDMin: 68 11:44:45 -3389.928219 0.0018 MDMin: 69 11:44:46 -3389.928244 0.0034 MDMin: 70 11:44:47 -3389.928263 0.0048 MDMin: 71 11:44:48 -3389.928272 0.0014 MDMin: 72 11:44:48 -3389.928284 0.0014 MDMin: 73 11:44:49 -3389.928298 0.0014 MDMin: 74 11:44:50 -3389.928315 0.0021 MDMin: 75 11:44:51 -3389.928332 0.0040 MDMin: 76 11:44:51 -3389.928346 0.0048 MDMin: 77 11:44:52 -3389.928351 0.0012 MDMin: 78 11:44:53 -3389.928360 0.0012 MDMin: 79 11:44:53 -3389.928371 0.0012 MDMin: 80 11:44:55 -3389.928384 0.0015 MDMin: 81 11:44:56 -3389.928400 0.0020 MDMin: 82 11:44:56 -3389.928414 0.0027 MDMin: 83 11:44:57 -3389.928426 0.0028 MDMin: 84 11:44:58 -3389.928430 0.0011 MDMin: 85 11:44:59 -3389.928437 0.0011 MDMin: 86 11:45:00 -3389.928444 0.0012 MDMin: 87 11:45:01 -3389.928455 0.0010 Optimization terminated successfully. Current function value: 3389.924866 Iterations: 15 Function evaluations: 30 Formation Energy: 1.026687402466905 Migration Energy: 0.6384471920605392 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6366675021685069, 1.0299972563161646] [5, 0.6377682532593099, 1.0277419514641224] [6, 0.6384471920605392, 1.026687402466905] [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: [0.6366675021685069, 0.6377682532593099] Fitting Results: (array([ 0.63892314, -0.1443608 ]), 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: [0.6377682532593099, 0.6384471920605392] Fitting Results: (array([ 0.6393798 , -0.20144338]), 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: [0.6366675021685069, 0.6377682532593099, 0.6384471920605392] Fitting Results: (array([ 0.63912398, -0.15887678]), array([1.13026258e-08]), 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: [1.0299972563161646, 1.0277419514641224] Fitting Results: (array([1.02537573, 0.29577769]), 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: [1.0277419514641224, 1.026687402466905] Fitting Results: (array([1.02523885, 0.31288816]), 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: [1.0299972563161646, 1.0277419514641224, 1.026687402466905] Fitting Results: (array([1.02531553, 0.30012884]), array([1.01553862e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6393798003039861, 0.00025581626843851346] Vacancy Formation Energy: [1.0252388461520463, 7.668081265177484e-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" 0.6393798003039861 "source-unit" "eV" "source-std-uncert-value" 0.00025581626843851346 } "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" 4.079999989271163 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999989271163 "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" [ "Au" ] } } { "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" 1.0252388461520463 "source-unit" "eV" "source-std-uncert-value" 7.668081265177484e-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" 4.079999989271163 "source-unit" "angstrom" } "host-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "host-c" { "source-value" 4.079999989271163 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.720000000707296 "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" 4.079999989271163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.079999989271163 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.079999989271163 "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" [ "Au" ] } } ]