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_Zhou_Johnson_Au__MO_468407568810_004 fcc [4.08005429506] 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 13:53:17 -999.913972 1.6516 MDMin: 1 13:53:17 -1000.108970 1.2537 MDMin: 2 13:53:17 -1000.390429 0.4234 MDMin: 3 13:53:18 -1000.494131 0.1322 MDMin: 4 13:53:18 -1000.521405 0.1344 MDMin: 5 13:53:18 -1000.533053 0.0547 MDMin: 6 13:53:18 -1000.540820 0.0562 MDMin: 7 13:53:18 -1000.546958 0.0385 MDMin: 8 13:53:18 -1000.551340 0.0590 MDMin: 9 13:53:18 -1000.554040 0.0407 MDMin: 10 13:53:18 -1000.555744 0.0260 MDMin: 11 13:53:19 -1000.557238 0.0320 MDMin: 12 13:53:19 -1000.558771 0.0308 MDMin: 13 13:53:19 -1000.560105 0.0461 MDMin: 14 13:53:19 -1000.560897 0.0425 MDMin: 15 13:53:19 -1000.561438 0.0198 MDMin: 16 13:53:19 -1000.562089 0.0156 MDMin: 17 13:53:19 -1000.562858 0.0194 MDMin: 18 13:53:19 -1000.563641 0.0283 MDMin: 19 13:53:19 -1000.564219 0.0379 MDMin: 20 13:53:20 -1000.564510 0.0124 MDMin: 21 13:53:20 -1000.564858 0.0110 MDMin: 22 13:53:20 -1000.565289 0.0111 MDMin: 23 13:53:20 -1000.565775 0.0134 MDMin: 24 13:53:20 -1000.566223 0.0226 MDMin: 25 13:53:20 -1000.566463 0.0192 MDMin: 26 13:53:20 -1000.566590 0.0086 MDMin: 27 13:53:20 -1000.566778 0.0080 MDMin: 28 13:53:20 -1000.567019 0.0076 MDMin: 29 13:53:20 -1000.567300 0.0068 MDMin: 30 13:53:21 -1000.567599 0.0069 MDMin: 31 13:53:21 -1000.567875 0.0123 MDMin: 32 13:53:21 -1000.567989 0.0159 MDMin: 33 13:53:21 -1000.568002 0.0116 MDMin: 34 13:53:21 -1000.568037 0.0049 MDMin: 35 13:53:21 -1000.568103 0.0046 MDMin: 36 13:53:21 -1000.568187 0.0044 MDMin: 37 13:53:21 -1000.568283 0.0039 MDMin: 38 13:53:21 -1000.568370 0.0041 MDMin: 39 13:53:21 -1000.568459 0.0095 MDMin: 40 13:53:21 -1000.568483 0.0034 MDMin: 41 13:53:22 -1000.568504 0.0029 MDMin: 42 13:53:22 -1000.568533 0.0028 MDMin: 43 13:53:22 -1000.568569 0.0025 MDMin: 44 13:53:22 -1000.568608 0.0025 MDMin: 45 13:53:22 -1000.568645 0.0042 MDMin: 46 13:53:22 -1000.568664 0.0072 MDMin: 47 13:53:22 -1000.568667 0.0043 MDMin: 48 13:53:22 -1000.568675 0.0019 MDMin: 49 13:53:22 -1000.568687 0.0017 MDMin: 50 13:53:23 -1000.568701 0.0018 MDMin: 51 13:53:23 -1000.568715 0.0019 MDMin: 52 13:53:23 -1000.568728 0.0035 MDMin: 53 13:53:23 -1000.568736 0.0022 MDMin: 54 13:53:23 -1000.568740 0.0014 MDMin: 55 13:53:23 -1000.568747 0.0013 MDMin: 56 13:53:23 -1000.568755 0.0015 MDMin: 57 13:53:23 -1000.568763 0.0020 MDMin: 58 13:53:23 -1000.568774 0.0020 MDMin: 59 13:53:24 -1000.568781 0.0019 MDMin: 60 13:53:24 -1000.568784 0.0013 MDMin: 61 13:53:24 -1000.568787 0.0011 MDMin: 62 13:53:24 -1000.568792 0.0009 Optimization terminated successfully. Current function value: 1000.565224 Iterations: 15 Function evaluations: 30 Formation Energy: 0.999912212978 Migration Energy: 0.586194891006 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:53:26 -1958.832194 1.6596 MDMin: 1 13:53:26 -1959.028984 1.2581 MDMin: 2 13:53:27 -1959.312050 0.4223 MDMin: 3 13:53:27 -1959.415971 0.1322 MDMin: 4 13:53:27 -1959.443343 0.1347 MDMin: 5 13:53:27 -1959.454999 0.0548 MDMin: 6 13:53:27 -1959.462693 0.0566 MDMin: 7 13:53:28 -1959.468650 0.0389 MDMin: 8 13:53:28 -1959.472728 0.0594 MDMin: 9 13:53:28 -1959.475142 0.0396 MDMin: 10 13:53:28 -1959.476650 0.0251 MDMin: 11 13:53:28 -1959.478034 0.0288 MDMin: 12 13:53:29 -1959.479474 0.0280 MDMin: 13 13:53:29 -1959.480726 0.0440 MDMin: 14 13:53:29 -1959.481462 0.0400 MDMin: 15 13:53:29 -1959.481959 0.0181 MDMin: 16 13:53:29 -1959.482567 0.0144 MDMin: 17 13:53:29 -1959.483306 0.0181 MDMin: 18 13:53:30 -1959.484074 0.0265 MDMin: 19 13:53:30 -1959.484682 0.0380 MDMin: 20 13:53:30 -1959.484995 0.0142 MDMin: 21 13:53:30 -1959.485341 0.0106 MDMin: 22 13:53:30 -1959.485784 0.0107 MDMin: 23 13:53:31 -1959.486289 0.0140 MDMin: 24 13:53:31 -1959.486784 0.0229 MDMin: 25 13:53:31 -1959.487104 0.0242 MDMin: 26 13:53:31 -1959.487270 0.0089 MDMin: 27 13:53:31 -1959.487500 0.0080 MDMin: 28 13:53:32 -1959.487799 0.0081 MDMin: 29 13:53:32 -1959.488149 0.0075 MDMin: 30 13:53:32 -1959.488515 0.0138 MDMin: 31 13:53:32 -1959.488790 0.0242 MDMin: 32 13:53:32 -1959.488867 0.0062 MDMin: 33 13:53:33 -1959.489003 0.0063 MDMin: 34 13:53:33 -1959.489177 0.0057 MDMin: 35 13:53:33 -1959.489378 0.0061 MDMin: 36 13:53:33 -1959.489587 0.0094 MDMin: 37 13:53:33 -1959.489746 0.0194 MDMin: 38 13:53:33 -1959.489790 0.0050 MDMin: 39 13:53:34 -1959.489867 0.0045 MDMin: 40 13:53:34 -1959.489967 0.0046 MDMin: 41 13:53:34 -1959.490084 0.0041 MDMin: 42 13:53:34 -1959.490206 0.0077 MDMin: 43 13:53:34 -1959.490302 0.0135 MDMin: 44 13:53:35 -1959.490329 0.0035 MDMin: 45 13:53:35 -1959.490376 0.0036 MDMin: 46 13:53:35 -1959.490435 0.0033 MDMin: 47 13:53:35 -1959.490498 0.0034 MDMin: 48 13:53:35 -1959.490577 0.0041 MDMin: 49 13:53:36 -1959.490644 0.0103 MDMin: 50 13:53:36 -1959.490668 0.0031 MDMin: 51 13:53:36 -1959.490688 0.0027 MDMin: 52 13:53:36 -1959.490717 0.0024 MDMin: 53 13:53:36 -1959.490753 0.0025 MDMin: 54 13:53:37 -1959.490793 0.0023 MDMin: 55 13:53:37 -1959.490832 0.0051 MDMin: 56 13:53:37 -1959.490854 0.0060 MDMin: 57 13:53:37 -1959.490861 0.0021 MDMin: 58 13:53:37 -1959.490876 0.0020 MDMin: 59 13:53:37 -1959.490894 0.0018 MDMin: 60 13:53:38 -1959.490915 0.0019 MDMin: 61 13:53:38 -1959.490939 0.0028 MDMin: 62 13:53:38 -1959.490956 0.0047 MDMin: 63 13:53:38 -1959.490962 0.0016 MDMin: 64 13:53:38 -1959.490971 0.0015 MDMin: 65 13:53:39 -1959.490982 0.0015 MDMin: 66 13:53:39 -1959.490992 0.0018 MDMin: 67 13:53:39 -1959.491007 0.0026 MDMin: 68 13:53:39 -1959.491017 0.0032 MDMin: 69 13:53:39 -1959.491020 0.0013 MDMin: 70 13:53:40 -1959.491026 0.0012 MDMin: 71 13:53:40 -1959.491034 0.0012 MDMin: 72 13:53:40 -1959.491043 0.0014 MDMin: 73 13:53:40 -1959.491052 0.0023 MDMin: 74 13:53:40 -1959.491063 0.0026 MDMin: 75 13:53:41 -1959.491069 0.0016 MDMin: 76 13:53:41 -1959.491071 0.0010 Optimization terminated successfully. Current function value: 1959.487475 Iterations: 15 Function evaluations: 30 Formation Energy: 0.99758586559 Migration Energy: 0.587544526048 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:53:44 -3389.352957 1.6623 MDMin: 1 13:53:44 -3389.550356 1.2596 MDMin: 2 13:53:44 -3389.833945 0.4219 MDMin: 3 13:53:45 -3389.937884 0.1321 MDMin: 4 13:53:45 -3389.965197 0.1347 MDMin: 5 13:53:45 -3389.977010 0.0549 MDMin: 6 13:53:45 -3389.984686 0.0563 MDMin: 7 13:53:46 -3389.990551 0.0391 MDMin: 8 13:53:46 -3389.994609 0.0589 MDMin: 9 13:53:46 -3389.997001 0.0394 MDMin: 10 13:53:47 -3389.998450 0.0249 MDMin: 11 13:53:47 -3389.999792 0.0272 MDMin: 12 13:53:47 -3390.001201 0.0260 MDMin: 13 13:53:48 -3390.002409 0.0425 MDMin: 14 13:53:48 -3390.003121 0.0391 MDMin: 15 13:53:48 -3390.003583 0.0171 MDMin: 16 13:53:49 -3390.004149 0.0139 MDMin: 17 13:53:49 -3390.004836 0.0171 MDMin: 18 13:53:49 -3390.005555 0.0255 MDMin: 19 13:53:49 -3390.006122 0.0378 MDMin: 20 13:53:50 -3390.006402 0.0130 MDMin: 21 13:53:50 -3390.006725 0.0099 MDMin: 22 13:53:50 -3390.007130 0.0100 MDMin: 23 13:53:51 -3390.007578 0.0128 MDMin: 24 13:53:51 -3390.008062 0.0214 MDMin: 25 13:53:51 -3390.008371 0.0241 MDMin: 26 13:53:52 -3390.008522 0.0082 MDMin: 27 13:53:52 -3390.008743 0.0074 MDMin: 28 13:53:52 -3390.009032 0.0074 MDMin: 29 13:53:53 -3390.009366 0.0066 MDMin: 30 13:53:53 -3390.009711 0.0113 MDMin: 31 13:53:53 -3390.010015 0.0225 MDMin: 32 13:53:53 -3390.010115 0.0063 MDMin: 33 13:53:54 -3390.010237 0.0055 MDMin: 34 13:53:54 -3390.010403 0.0056 MDMin: 35 13:53:54 -3390.010589 0.0050 MDMin: 36 13:53:55 -3390.010807 0.0076 MDMin: 37 13:53:55 -3390.010996 0.0145 MDMin: 38 13:53:55 -3390.011076 0.0066 MDMin: 39 13:53:56 -3390.011141 0.0043 MDMin: 40 13:53:56 -3390.011230 0.0044 MDMin: 41 13:53:56 -3390.011349 0.0040 MDMin: 42 13:53:56 -3390.011486 0.0044 MDMin: 43 13:53:57 -3390.011618 0.0075 MDMin: 44 13:53:57 -3390.011714 0.0116 MDMin: 45 13:53:57 -3390.011745 0.0037 MDMin: 46 13:53:58 -3390.011801 0.0033 MDMin: 47 13:53:58 -3390.011872 0.0034 MDMin: 48 13:53:58 -3390.011956 0.0031 MDMin: 49 13:53:58 -3390.012058 0.0042 MDMin: 50 13:53:59 -3390.012143 0.0084 MDMin: 51 13:53:59 -3390.012183 0.0048 MDMin: 52 13:53:59 -3390.012207 0.0027 MDMin: 53 13:54:00 -3390.012243 0.0027 MDMin: 54 13:54:00 -3390.012288 0.0025 MDMin: 55 13:54:00 -3390.012346 0.0025 MDMin: 56 13:54:01 -3390.012411 0.0032 MDMin: 57 13:54:01 -3390.012467 0.0078 MDMin: 58 13:54:01 -3390.012491 0.0041 MDMin: 59 13:54:01 -3390.012504 0.0021 MDMin: 60 13:54:02 -3390.012525 0.0021 MDMin: 61 13:54:02 -3390.012555 0.0020 MDMin: 62 13:54:02 -3390.012591 0.0020 MDMin: 63 13:54:03 -3390.012632 0.0022 MDMin: 64 13:54:03 -3390.012676 0.0027 MDMin: 65 13:54:03 -3390.012708 0.0067 MDMin: 66 13:54:03 -3390.012733 0.0043 MDMin: 67 13:54:04 -3390.012741 0.0016 MDMin: 68 13:54:04 -3390.012753 0.0015 MDMin: 69 13:54:04 -3390.012771 0.0015 MDMin: 70 13:54:05 -3390.012793 0.0015 MDMin: 71 13:54:05 -3390.012815 0.0023 MDMin: 72 13:54:05 -3390.012836 0.0043 MDMin: 73 13:54:05 -3390.012844 0.0019 MDMin: 74 13:54:06 -3390.012852 0.0013 MDMin: 75 13:54:06 -3390.012862 0.0013 MDMin: 76 13:54:06 -3390.012875 0.0014 MDMin: 77 13:54:07 -3390.012889 0.0021 MDMin: 78 13:54:07 -3390.012902 0.0041 MDMin: 79 13:54:07 -3390.012908 0.0023 MDMin: 80 13:54:07 -3390.012913 0.0011 MDMin: 81 13:54:08 -3390.012921 0.0011 MDMin: 82 13:54:08 -3390.012929 0.0014 MDMin: 83 13:54:08 -3390.012939 0.0018 MDMin: 84 13:54:09 -3390.012949 0.0026 MDMin: 85 13:54:09 -3390.012954 0.0024 MDMin: 86 13:54:09 -3390.012959 0.0010 MDMin: 87 13:54:10 -3390.012964 0.0009 Optimization terminated successfully. Current function value: 3390.009353 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9969109349 Migration Energy: 0.588241038093 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5861948910059027, 0.9999122129781881] [5, 0.5875445260476226, 0.9975858655902812] [6, 0.5882410380927467, 0.9969109348999154] [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: [0.5861948910059027, 0.5875445260476226] Fitting Results: (array([ 0.58896054, -0.17700132]), 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: [0.5875445260476226, 0.5882410380927467] Fitting Results: (array([ 0.58919779, -0.20665742]), 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: [0.5861948910059027, 0.5875445260476226, 0.5882410380927467] Fitting Results: (array([ 0.58906488, -0.1845428 ]), array([3.05070559e-09]), 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: [0.9999122129781881, 0.9975858655902812] Fitting Results: (array([0.99514511, 0.30509474]), 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: [0.9975858655902812, 0.9969109348999154] Fitting Results: (array([0.99598383, 0.20025416]), 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: [0.9999122129781881, 0.9975858655902812, 0.9969109348999154] Fitting Results: (array([0.99551399, 0.278434 ]), array([3.81268523e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5891977854074779, 0.00013727555969761133] Vacancy Formation Energy: [0.9959838323032594, 0.00047047249894842207] FIRE Uncertainty: 2.43044803483e-05 [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" 0.5891977854074779 "source-unit" "eV" "source-std-uncert-value" 0.00013727555969761133 } "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" 4.08005429506 "source-unit" "angstrom" } "host-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "host-c" { "source-value" 4.08005429506 "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" 0.9959838323032594 "source-unit" "eV" "source-std-uncert-value" 0.00047047249894842207 } "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" 4.08005429506 "source-unit" "angstrom" } "host-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "host-c" { "source-value" 4.08005429506 "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" -15.720020881949303 "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" 4.08005429506 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08005429506 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08005429506 "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" ] } } ]