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: Cd EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 hcp [3.0905451418478287, 5.516245322435866] 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 16:48:31 -187.337470 0.9921 MDMin: 1 16:48:32 -187.409325 0.8232 MDMin: 2 16:48:32 -187.549412 0.5262 MDMin: 3 16:48:33 -187.659946 0.2696 MDMin: 4 16:48:33 -187.724459 0.1145 MDMin: 5 16:48:34 -187.761743 0.0721 MDMin: 6 16:48:34 -187.783145 0.0462 MDMin: 7 16:48:34 -187.792071 0.0866 MDMin: 8 16:48:35 -187.796258 0.0349 MDMin: 9 16:48:35 -187.798379 0.0322 MDMin: 10 16:48:35 -187.800527 0.0305 MDMin: 11 16:48:35 -187.802672 0.0317 MDMin: 12 16:48:36 -187.804649 0.0416 MDMin: 13 16:48:36 -187.806107 0.0667 MDMin: 14 16:48:37 -187.806866 0.0239 MDMin: 15 16:48:38 -187.807557 0.0226 MDMin: 16 16:48:39 -187.808335 0.0212 MDMin: 17 16:48:39 -187.809198 0.0202 MDMin: 18 16:48:40 -187.810119 0.0187 MDMin: 19 16:48:40 -187.811076 0.0175 MDMin: 20 16:48:41 -187.812013 0.0232 MDMin: 21 16:48:41 -187.812819 0.0359 MDMin: 22 16:48:42 -187.813243 0.0307 MDMin: 23 16:48:43 -187.813487 0.0134 MDMin: 24 16:48:44 -187.813781 0.0130 MDMin: 25 16:48:45 -187.814121 0.0124 MDMin: 26 16:48:46 -187.814502 0.0118 MDMin: 27 16:48:47 -187.814914 0.0112 MDMin: 28 16:48:47 -187.815349 0.0104 MDMin: 29 16:48:48 -187.815798 0.0097 MDMin: 30 16:48:49 -187.816250 0.0089 MDMin: 31 16:48:49 -187.816689 0.0120 MDMin: 32 16:48:50 -187.817040 0.0358 MDMin: 33 16:48:51 -187.817145 0.0071 MDMin: 34 16:48:52 -187.817246 0.0068 MDMin: 35 16:48:52 -187.817366 0.0065 MDMin: 36 16:48:53 -187.817502 0.0063 MDMin: 37 16:48:55 -187.817653 0.0059 MDMin: 38 16:48:55 -187.817815 0.0056 MDMin: 39 16:48:57 -187.817987 0.0052 MDMin: 40 16:48:57 -187.818164 0.0050 MDMin: 41 16:48:59 -187.818342 0.0061 MDMin: 42 16:48:59 -187.818504 0.0183 MDMin: 43 16:49:00 -187.818585 0.0172 MDMin: 44 16:49:01 -187.818608 0.0062 MDMin: 45 16:49:02 -187.818646 0.0037 MDMin: 46 16:49:03 -187.818692 0.0036 MDMin: 47 16:49:04 -187.818747 0.0035 MDMin: 48 16:49:05 -187.818809 0.0033 MDMin: 49 16:49:05 -187.818878 0.0032 MDMin: 50 16:49:07 -187.818953 0.0030 MDMin: 51 16:49:07 -187.819033 0.0028 MDMin: 52 16:49:08 -187.819117 0.0026 MDMin: 53 16:49:09 -187.819204 0.0024 MDMin: 54 16:49:10 -187.819293 0.0022 MDMin: 55 16:49:11 -187.819383 0.0021 MDMin: 56 16:49:12 -187.819472 0.0054 MDMin: 57 16:49:13 -187.819544 0.0207 MDMin: 58 16:49:14 -187.819556 0.0050 MDMin: 59 16:49:15 -187.819575 0.0018 MDMin: 60 16:49:15 -187.819597 0.0016 MDMin: 61 16:49:16 -187.819622 0.0015 MDMin: 62 16:49:17 -187.819650 0.0015 MDMin: 63 16:49:18 -187.819680 0.0015 MDMin: 64 16:49:19 -187.819713 0.0029 MDMin: 65 16:49:20 -187.819747 0.0052 MDMin: 66 16:49:21 -187.819779 0.0101 MDMin: 67 16:49:22 -187.819800 0.0097 MDMin: 68 16:49:23 -187.819812 0.0016 MDMin: 69 16:49:24 -187.819825 0.0012 MDMin: 70 16:49:25 -187.819841 0.0012 MDMin: 71 16:49:26 -187.819859 0.0011 MDMin: 72 16:49:26 -187.819880 0.0011 MDMin: 73 16:49:27 -187.819902 0.0010 MDMin: 74 16:49:28 -187.819927 0.0011 MDMin: 75 16:49:29 -187.819952 0.0023 MDMin: 76 16:49:30 -187.819978 0.0048 MDMin: 77 16:49:31 -187.820001 0.0097 MDMin: 78 16:49:32 -187.820013 0.0059 MDMin: 79 16:49:33 -187.820021 0.0009 Optimization terminated successfully. Current function value: 187.818835 Iterations: 15 Function evaluations: 30 Formation Energy: 0.27698692961328675 Migration Energy: 0.15646866543448823 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:49:40 -324.937374 0.9920 MDMin: 1 16:49:40 -325.009232 0.8230 MDMin: 2 16:49:41 -325.149277 0.5258 MDMin: 3 16:49:42 -325.259714 0.2691 MDMin: 4 16:49:43 -325.324221 0.1145 MDMin: 5 16:49:45 -325.361536 0.0724 MDMin: 6 16:49:45 -325.382584 0.0456 MDMin: 7 16:49:46 -325.390884 0.0869 MDMin: 8 16:49:47 -325.394659 0.0342 MDMin: 9 16:49:48 -325.396846 0.0317 MDMin: 10 16:49:49 -325.398990 0.0300 MDMin: 11 16:49:49 -325.401170 0.0278 MDMin: 12 16:49:50 -325.403294 0.0254 MDMin: 13 16:49:52 -325.405255 0.0521 MDMin: 14 16:49:52 -325.406528 0.0726 MDMin: 15 16:49:53 -325.406897 0.0207 MDMin: 16 16:49:54 -325.407424 0.0199 MDMin: 17 16:49:55 -325.408042 0.0189 MDMin: 18 16:49:56 -325.408730 0.0179 MDMin: 19 16:49:57 -325.409482 0.0166 MDMin: 20 16:49:58 -325.410266 0.0155 MDMin: 21 16:50:00 -325.411066 0.0141 MDMin: 22 16:50:01 -325.411839 0.0189 MDMin: 23 16:50:02 -325.412438 0.0458 MDMin: 24 16:50:03 -325.412638 0.0116 MDMin: 25 16:50:04 -325.412847 0.0111 MDMin: 26 16:50:06 -325.413092 0.0107 MDMin: 27 16:50:06 -325.413369 0.0102 MDMin: 28 16:50:07 -325.413673 0.0097 MDMin: 29 16:50:08 -325.413996 0.0090 MDMin: 30 16:50:09 -325.414334 0.0084 MDMin: 31 16:50:10 -325.414676 0.0079 MDMin: 32 16:50:12 -325.415003 0.0145 MDMin: 33 16:50:12 -325.415232 0.0303 MDMin: 34 16:50:13 -325.415291 0.0073 MDMin: 35 16:50:14 -325.415379 0.0062 MDMin: 36 16:50:15 -325.415482 0.0060 MDMin: 37 16:50:16 -325.415599 0.0057 MDMin: 38 16:50:17 -325.415730 0.0055 MDMin: 39 16:50:18 -325.415871 0.0051 MDMin: 40 16:50:19 -325.416020 0.0049 MDMin: 41 16:50:20 -325.416173 0.0046 MDMin: 42 16:50:21 -325.416325 0.0099 MDMin: 43 16:50:22 -325.416446 0.0182 MDMin: 44 16:50:23 -325.416491 0.0046 MDMin: 45 16:50:24 -325.416535 0.0036 MDMin: 46 16:50:25 -325.416587 0.0035 MDMin: 47 16:50:26 -325.416647 0.0033 MDMin: 48 16:50:27 -325.416713 0.0032 MDMin: 49 16:50:27 -325.416786 0.0030 MDMin: 50 16:50:28 -325.416863 0.0029 MDMin: 51 16:50:29 -325.416944 0.0027 MDMin: 52 16:50:30 -325.417027 0.0059 MDMin: 53 16:50:30 -325.417101 0.0126 MDMin: 54 16:50:32 -325.417139 0.0113 MDMin: 55 16:50:33 -325.417156 0.0023 MDMin: 56 16:50:33 -325.417180 0.0021 MDMin: 57 16:50:34 -325.417207 0.0021 MDMin: 58 16:50:35 -325.417240 0.0020 MDMin: 59 16:50:37 -325.417276 0.0019 MDMin: 60 16:50:38 -325.417316 0.0018 MDMin: 61 16:50:38 -325.417360 0.0017 MDMin: 62 16:50:39 -325.417406 0.0016 MDMin: 63 16:50:41 -325.417454 0.0016 MDMin: 64 16:50:41 -325.417502 0.0031 MDMin: 65 16:50:42 -325.417546 0.0089 MDMin: 66 16:50:43 -325.417574 0.0103 MDMin: 67 16:50:44 -325.417584 0.0023 MDMin: 68 16:50:44 -325.417597 0.0013 MDMin: 69 16:50:45 -325.417613 0.0013 MDMin: 70 16:50:46 -325.417631 0.0012 MDMin: 71 16:50:47 -325.417651 0.0012 MDMin: 72 16:50:47 -325.417674 0.0011 MDMin: 73 16:50:48 -325.417699 0.0011 MDMin: 74 16:50:49 -325.417726 0.0010 MDMin: 75 16:50:50 -325.417754 0.0012 MDMin: 76 16:50:51 -325.417782 0.0025 MDMin: 77 16:50:52 -325.417808 0.0055 MDMin: 78 16:50:53 -325.417827 0.0077 MDMin: 79 16:50:53 -325.417836 0.0009 Optimization terminated successfully. Current function value: 325.416666 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2751453122916132 Migration Energy: 0.1585391962120184 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:50:57 -516.969808 0.9936 MDMin: 1 16:50:58 -517.041898 0.8241 MDMin: 2 16:50:59 -517.182264 0.5260 MDMin: 3 16:50:59 -517.292810 0.2689 MDMin: 4 16:51:00 -517.357323 0.1143 MDMin: 5 16:51:02 -517.394718 0.0723 MDMin: 6 16:51:03 -517.415741 0.0457 MDMin: 7 16:51:04 -517.423785 0.0870 MDMin: 8 16:51:05 -517.427522 0.0341 MDMin: 9 16:51:05 -517.429699 0.0316 MDMin: 10 16:51:07 -517.431789 0.0297 MDMin: 11 16:51:08 -517.433925 0.0276 MDMin: 12 16:51:09 -517.436026 0.0252 MDMin: 13 16:51:10 -517.438034 0.0355 MDMin: 14 16:51:12 -517.439602 0.0774 MDMin: 15 16:51:13 -517.440148 0.0202 MDMin: 16 16:51:14 -517.440592 0.0189 MDMin: 17 16:51:15 -517.441121 0.0182 MDMin: 18 16:51:17 -517.441724 0.0173 MDMin: 19 16:51:18 -517.442390 0.0162 MDMin: 20 16:51:19 -517.443094 0.0150 MDMin: 21 16:51:20 -517.443829 0.0138 MDMin: 22 16:51:21 -517.444564 0.0126 MDMin: 23 16:51:22 -517.445278 0.0175 MDMin: 24 16:51:24 -517.445862 0.0380 MDMin: 25 16:51:25 -517.446049 0.0131 MDMin: 26 16:51:26 -517.446192 0.0098 MDMin: 27 16:51:27 -517.446366 0.0095 MDMin: 28 16:51:28 -517.446567 0.0091 MDMin: 29 16:51:29 -517.446793 0.0086 MDMin: 30 16:51:30 -517.447037 0.0081 MDMin: 31 16:51:31 -517.447296 0.0076 MDMin: 32 16:51:32 -517.447563 0.0070 MDMin: 33 16:51:34 -517.447835 0.0064 MDMin: 34 16:51:35 -517.448103 0.0059 MDMin: 35 16:51:36 -517.448343 0.0132 MDMin: 36 16:51:37 -517.448489 0.0278 MDMin: 37 16:51:38 -517.448529 0.0157 MDMin: 38 16:51:39 -517.448581 0.0047 MDMin: 39 16:51:41 -517.448637 0.0045 MDMin: 40 16:51:42 -517.448701 0.0044 MDMin: 41 16:51:44 -517.448775 0.0042 MDMin: 42 16:51:45 -517.448858 0.0040 MDMin: 43 16:51:46 -517.448948 0.0037 MDMin: 44 16:51:47 -517.449043 0.0035 MDMin: 45 16:51:48 -517.449144 0.0033 MDMin: 46 16:51:50 -517.449247 0.0033 MDMin: 47 16:51:51 -517.449350 0.0078 MDMin: 48 16:51:53 -517.449432 0.0205 MDMin: 49 16:51:54 -517.449453 0.0025 MDMin: 50 16:51:54 -517.449481 0.0024 MDMin: 51 16:51:55 -517.449514 0.0024 MDMin: 52 16:51:57 -517.449552 0.0023 MDMin: 53 16:51:58 -517.449595 0.0022 MDMin: 54 16:51:59 -517.449641 0.0021 MDMin: 55 16:51:59 -517.449691 0.0019 MDMin: 56 16:52:00 -517.449743 0.0018 MDMin: 57 16:52:01 -517.449798 0.0028 MDMin: 58 16:52:02 -517.449852 0.0086 MDMin: 59 16:52:03 -517.449891 0.0175 MDMin: 60 16:52:04 -517.449900 0.0046 MDMin: 61 16:52:04 -517.449914 0.0015 MDMin: 62 16:52:05 -517.449931 0.0014 MDMin: 63 16:52:06 -517.449952 0.0014 MDMin: 64 16:52:07 -517.449975 0.0013 MDMin: 65 16:52:08 -517.450000 0.0013 MDMin: 66 16:52:09 -517.450028 0.0012 MDMin: 67 16:52:10 -517.450058 0.0021 MDMin: 68 16:52:10 -517.450088 0.0040 MDMin: 69 16:52:12 -517.450117 0.0092 MDMin: 70 16:52:13 -517.450135 0.0097 MDMin: 71 16:52:13 -517.450144 0.0010 MDMin: 72 16:52:14 -517.450155 0.0010 MDMin: 73 16:52:15 -517.450168 0.0010 Optimization terminated successfully. Current function value: 517.449012 Iterations: 15 Function evaluations: 30 Formation Energy: 0.274434196610855 Migration Energy: 0.15936160323258264 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.15646866543448823, 0.27698692961328675] [6, 0.1585391962120184, 0.2751453122916132] [7, 0.15936160323258264, 0.274434196610855] [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: [0.15646866543448823, 0.1585391962120184] Fitting Results: (array([ 0.16138333, -0.61433331]), 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: [0.1585391962120184, 0.15936160323258264] Fitting Results: (array([ 0.16076034, -0.47976765]), 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: [0.15646866543448823, 0.1585391962120184, 0.15936160323258264] Fitting Results: (array([ 0.16110405, -0.57527374]), array([1.50537684e-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: [0.27698692961328675, 0.2751453122916132] Fitting Results: (array([0.27261562, 0.54641393]), 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: [0.2751453122916132, 0.274434196610855] Fitting Results: (array([0.27322474, 0.41484361]), 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: [0.27698692961328675, 0.2751453122916132, 0.274434196610855] Fitting Results: (array([0.27288869, 0.5082238 ]), array([1.4391054e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.16076034273212503, 0.0003437046341471517] Vacancy Formation Energy: [0.2732247400199591, 0.0003360540045597715] 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" 0.16076034273212503 "source-unit" "eV" "source-std-uncert-value" 0.0003437046341471517 } "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" 3.0905451418478287 "source-unit" "angstrom" } "host-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-c" { "source-value" 5.516245322435866 "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" [ "Cd" ] } } { "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" 0.2732247400199591 "source-unit" "eV" "source-std-uncert-value" 0.0003360540045597715 } "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" 3.0905451418478287 "source-unit" "angstrom" } "host-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-c" { "source-value" 5.516245322435866 "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" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.5120665926339663 "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" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.516245322435866 "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" [ "Cd" ] } } ]