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: Ag EAM_Dynamo_Zhou_Johnson_Ag__MO_947112899505_004 fcc [4.08964263797] 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 13:21:23 -724.336335 1.7153 MDMin: 1 13:21:23 -724.548669 1.3128 MDMin: 2 13:21:23 -724.861079 0.4557 MDMin: 3 13:21:24 -724.980594 0.1437 MDMin: 4 13:21:24 -725.010547 0.1413 MDMin: 5 13:21:24 -725.022828 0.0594 MDMin: 6 13:21:24 -725.031052 0.0567 MDMin: 7 13:21:24 -725.037736 0.0409 MDMin: 8 13:21:24 -725.042603 0.0566 MDMin: 9 13:21:24 -725.045546 0.0450 MDMin: 10 13:21:25 -725.047430 0.0254 MDMin: 11 13:21:25 -725.049142 0.0247 MDMin: 12 13:21:25 -725.050964 0.0276 MDMin: 13 13:21:25 -725.052614 0.0430 MDMin: 14 13:21:25 -725.053577 0.0455 MDMin: 15 13:21:25 -725.054075 0.0156 MDMin: 16 13:21:25 -725.054763 0.0152 MDMin: 17 13:21:26 -725.055624 0.0146 MDMin: 18 13:21:26 -725.056556 0.0210 MDMin: 19 13:21:26 -725.057289 0.0302 MDMin: 20 13:21:26 -725.057564 0.0124 MDMin: 21 13:21:26 -725.057911 0.0118 MDMin: 22 13:21:26 -725.058367 0.0113 MDMin: 23 13:21:27 -725.058889 0.0121 MDMin: 24 13:21:27 -725.059378 0.0174 MDMin: 25 13:21:27 -725.059621 0.0166 MDMin: 26 13:21:27 -725.059732 0.0088 MDMin: 27 13:21:27 -725.059920 0.0084 MDMin: 28 13:21:27 -725.060171 0.0079 MDMin: 29 13:21:27 -725.060461 0.0075 MDMin: 30 13:21:28 -725.060740 0.0096 MDMin: 31 13:21:28 -725.060947 0.0178 MDMin: 32 13:21:28 -725.060977 0.0091 MDMin: 33 13:21:28 -725.061056 0.0062 MDMin: 34 13:21:28 -725.061135 0.0058 MDMin: 35 13:21:28 -725.061231 0.0053 MDMin: 36 13:21:28 -725.061335 0.0054 MDMin: 37 13:21:29 -725.061429 0.0070 MDMin: 38 13:21:29 -725.061483 0.0056 MDMin: 39 13:21:29 -725.061522 0.0041 MDMin: 40 13:21:29 -725.061567 0.0041 MDMin: 41 13:21:29 -725.061627 0.0037 MDMin: 42 13:21:29 -725.061692 0.0043 MDMin: 43 13:21:29 -725.061741 0.0061 MDMin: 44 13:21:30 -725.061759 0.0032 MDMin: 45 13:21:30 -725.061782 0.0028 MDMin: 46 13:21:30 -725.061813 0.0028 MDMin: 47 13:21:30 -725.061846 0.0027 MDMin: 48 13:21:30 -725.061877 0.0038 MDMin: 49 13:21:30 -725.061901 0.0041 MDMin: 50 13:21:30 -725.061908 0.0021 MDMin: 51 13:21:31 -725.061922 0.0020 MDMin: 52 13:21:31 -725.061940 0.0019 MDMin: 53 13:21:31 -725.061957 0.0022 MDMin: 54 13:21:31 -725.061979 0.0023 MDMin: 55 13:21:31 -725.061991 0.0035 MDMin: 56 13:21:31 -725.061994 0.0016 MDMin: 57 13:21:31 -725.062001 0.0016 MDMin: 58 13:21:32 -725.062008 0.0015 MDMin: 59 13:21:32 -725.062015 0.0014 MDMin: 60 13:21:32 -725.062023 0.0017 MDMin: 61 13:21:32 -725.062029 0.0017 MDMin: 62 13:21:32 -725.062033 0.0011 MDMin: 63 13:21:32 -725.062036 0.0014 MDMin: 64 13:21:32 -725.062039 0.0015 MDMin: 65 13:21:33 -725.062046 0.0010 Optimization terminated successfully. Current function value: 725.058581 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0986280589 Migration Energy: 0.592666722223 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 13:21:37 -1419.734420 1.7180 MDMin: 1 13:21:37 -1419.947388 1.3141 MDMin: 2 13:21:38 -1420.260262 0.4547 MDMin: 3 13:21:38 -1420.379691 0.1433 MDMin: 4 13:21:38 -1420.409580 0.1411 MDMin: 5 13:21:38 -1420.421918 0.0593 MDMin: 6 13:21:38 -1420.430124 0.0569 MDMin: 7 13:21:39 -1420.436698 0.0418 MDMin: 8 13:21:39 -1420.441285 0.0578 MDMin: 9 13:21:39 -1420.443973 0.0426 MDMin: 10 13:21:40 -1420.445674 0.0242 MDMin: 11 13:21:40 -1420.447311 0.0236 MDMin: 12 13:21:41 -1420.449042 0.0270 MDMin: 13 13:21:41 -1420.450596 0.0429 MDMin: 14 13:21:41 -1420.451487 0.0431 MDMin: 15 13:21:42 -1420.451959 0.0146 MDMin: 16 13:21:42 -1420.452625 0.0144 MDMin: 17 13:21:42 -1420.453468 0.0138 MDMin: 18 13:21:42 -1420.454410 0.0206 MDMin: 19 13:21:43 -1420.455200 0.0325 MDMin: 20 13:21:43 -1420.455534 0.0130 MDMin: 21 13:21:43 -1420.455872 0.0116 MDMin: 22 13:21:43 -1420.456323 0.0112 MDMin: 23 13:21:44 -1420.456874 0.0116 MDMin: 24 13:21:44 -1420.457442 0.0161 MDMin: 25 13:21:44 -1420.457854 0.0253 MDMin: 26 13:21:44 -1420.458020 0.0094 MDMin: 27 13:21:45 -1420.458263 0.0087 MDMin: 28 13:21:45 -1420.458589 0.0085 MDMin: 29 13:21:45 -1420.458977 0.0079 MDMin: 30 13:21:46 -1420.459371 0.0092 MDMin: 31 13:21:46 -1420.459730 0.0237 MDMin: 32 13:21:46 -1420.459828 0.0068 MDMin: 33 13:21:46 -1420.459962 0.0064 MDMin: 34 13:21:47 -1420.460145 0.0062 MDMin: 35 13:21:47 -1420.460365 0.0058 MDMin: 36 13:21:47 -1420.460596 0.0064 MDMin: 37 13:21:48 -1420.460787 0.0127 MDMin: 38 13:21:48 -1420.460853 0.0056 MDMin: 39 13:21:49 -1420.460915 0.0048 MDMin: 40 13:21:49 -1420.460998 0.0047 MDMin: 41 13:21:49 -1420.461106 0.0044 MDMin: 42 13:21:49 -1420.461231 0.0045 MDMin: 43 13:21:49 -1420.461352 0.0053 MDMin: 44 13:21:50 -1420.461419 0.0060 MDMin: 45 13:21:50 -1420.461437 0.0041 MDMin: 46 13:21:50 -1420.461477 0.0035 MDMin: 47 13:21:51 -1420.461528 0.0035 MDMin: 48 13:21:51 -1420.461583 0.0032 MDMin: 49 13:21:51 -1420.461643 0.0034 MDMin: 50 13:21:51 -1420.461690 0.0049 MDMin: 51 13:21:52 -1420.461712 0.0029 MDMin: 52 13:21:52 -1420.461736 0.0027 MDMin: 53 13:21:52 -1420.461765 0.0027 MDMin: 54 13:21:52 -1420.461806 0.0028 MDMin: 55 13:21:52 -1420.461844 0.0040 MDMin: 56 13:21:53 -1420.461867 0.0037 MDMin: 57 13:21:53 -1420.461877 0.0022 MDMin: 58 13:21:53 -1420.461895 0.0022 MDMin: 59 13:21:53 -1420.461917 0.0020 MDMin: 60 13:21:53 -1420.461943 0.0021 MDMin: 61 13:21:54 -1420.461972 0.0024 MDMin: 62 13:21:54 -1420.461997 0.0030 MDMin: 63 13:21:54 -1420.462016 0.0026 MDMin: 64 13:21:54 -1420.462020 0.0017 MDMin: 65 13:21:54 -1420.462028 0.0016 MDMin: 66 13:21:55 -1420.462037 0.0015 MDMin: 67 13:21:55 -1420.462051 0.0018 MDMin: 68 13:21:55 -1420.462063 0.0024 MDMin: 69 13:21:56 -1420.462081 0.0021 MDMin: 70 13:21:56 -1420.462089 0.0015 MDMin: 71 13:21:57 -1420.462094 0.0013 MDMin: 72 13:21:57 -1420.462101 0.0014 MDMin: 73 13:21:58 -1420.462107 0.0016 MDMin: 74 13:21:58 -1420.462117 0.0013 MDMin: 75 13:21:58 -1420.462126 0.0024 MDMin: 76 13:21:59 -1420.462131 0.0020 MDMin: 77 13:21:59 -1420.462134 0.0010 MDMin: 78 13:21:59 -1420.462137 0.0012 MDMin: 79 13:22:00 -1420.462142 0.0010 Optimization terminated successfully. Current function value: 1420.458655 Iterations: 15 Function evaluations: 30 Formation Energy: 1.09823246798 Migration Energy: 0.59286980212 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:22:04 -2457.133260 1.7189 MDMin: 1 13:22:05 -2457.346434 1.3146 MDMin: 2 13:22:05 -2457.659455 0.4544 MDMin: 3 13:22:06 -2457.778757 0.1431 MDMin: 4 13:22:07 -2457.808550 0.1408 MDMin: 5 13:22:07 -2457.820863 0.0592 MDMin: 6 13:22:08 -2457.829127 0.0569 MDMin: 7 13:22:09 -2457.835671 0.0419 MDMin: 8 13:22:09 -2457.840226 0.0580 MDMin: 9 13:22:09 -2457.842862 0.0426 MDMin: 10 13:22:10 -2457.844520 0.0241 MDMin: 11 13:22:10 -2457.846087 0.0234 MDMin: 12 13:22:11 -2457.847756 0.0271 MDMin: 13 13:22:12 -2457.849296 0.0430 MDMin: 14 13:22:12 -2457.850129 0.0412 MDMin: 15 13:22:13 -2457.850588 0.0144 MDMin: 16 13:22:13 -2457.851228 0.0141 MDMin: 17 13:22:13 -2457.852049 0.0135 MDMin: 18 13:22:14 -2457.852947 0.0201 MDMin: 19 13:22:15 -2457.853707 0.0320 MDMin: 20 13:22:15 -2457.854026 0.0123 MDMin: 21 13:22:15 -2457.854343 0.0111 MDMin: 22 13:22:16 -2457.854768 0.0107 MDMin: 23 13:22:17 -2457.855273 0.0111 MDMin: 24 13:22:17 -2457.855827 0.0156 MDMin: 25 13:22:18 -2457.856219 0.0241 MDMin: 26 13:22:18 -2457.856380 0.0089 MDMin: 27 13:22:19 -2457.856624 0.0082 MDMin: 28 13:22:19 -2457.856950 0.0081 MDMin: 29 13:22:20 -2457.857329 0.0075 MDMin: 30 13:22:20 -2457.857722 0.0091 MDMin: 31 13:22:20 -2457.858071 0.0229 MDMin: 32 13:22:21 -2457.858163 0.0063 MDMin: 33 13:22:21 -2457.858312 0.0061 MDMin: 34 13:22:21 -2457.858513 0.0059 MDMin: 35 13:22:22 -2457.858760 0.0056 MDMin: 36 13:22:22 -2457.859042 0.0054 MDMin: 37 13:22:23 -2457.859320 0.0061 MDMin: 38 13:22:23 -2457.859525 0.0142 MDMin: 39 13:22:23 -2457.859550 0.0065 MDMin: 40 13:22:24 -2457.859623 0.0045 MDMin: 41 13:22:24 -2457.859699 0.0044 MDMin: 42 13:22:25 -2457.859801 0.0042 MDMin: 43 13:22:25 -2457.859923 0.0043 MDMin: 44 13:22:25 -2457.860053 0.0044 MDMin: 45 13:22:26 -2457.860140 0.0053 MDMin: 46 13:22:26 -2457.860184 0.0036 MDMin: 47 13:22:26 -2457.860238 0.0035 MDMin: 48 13:22:27 -2457.860312 0.0034 MDMin: 49 13:22:27 -2457.860392 0.0039 MDMin: 50 13:22:28 -2457.860480 0.0066 MDMin: 51 13:22:29 -2457.860537 0.0079 MDMin: 52 13:22:29 -2457.860562 0.0030 MDMin: 53 13:22:29 -2457.860602 0.0029 MDMin: 54 13:22:30 -2457.860658 0.0028 MDMin: 55 13:22:30 -2457.860725 0.0027 MDMin: 56 13:22:31 -2457.860799 0.0026 MDMin: 57 13:22:31 -2457.860867 0.0052 MDMin: 58 13:22:32 -2457.860911 0.0071 MDMin: 59 13:22:32 -2457.860920 0.0036 MDMin: 60 13:22:33 -2457.860942 0.0023 MDMin: 61 13:22:33 -2457.860969 0.0023 MDMin: 62 13:22:33 -2457.861003 0.0022 MDMin: 63 13:22:34 -2457.861038 0.0022 MDMin: 64 13:22:34 -2457.861072 0.0036 MDMin: 65 13:22:35 -2457.861092 0.0024 MDMin: 66 13:22:35 -2457.861105 0.0019 MDMin: 67 13:22:36 -2457.861124 0.0019 MDMin: 68 13:22:36 -2457.861147 0.0018 MDMin: 69 13:22:36 -2457.861174 0.0025 MDMin: 70 13:22:37 -2457.861200 0.0049 MDMin: 71 13:22:37 -2457.861214 0.0026 MDMin: 72 13:22:38 -2457.861223 0.0016 MDMin: 73 13:22:38 -2457.861232 0.0016 MDMin: 74 13:22:39 -2457.861251 0.0016 MDMin: 75 13:22:39 -2457.861271 0.0018 MDMin: 76 13:22:40 -2457.861290 0.0035 MDMin: 77 13:22:40 -2457.861301 0.0030 MDMin: 78 13:22:41 -2457.861307 0.0014 MDMin: 79 13:22:41 -2457.861317 0.0013 MDMin: 80 13:22:42 -2457.861329 0.0013 MDMin: 81 13:22:42 -2457.861343 0.0013 MDMin: 82 13:22:42 -2457.861359 0.0017 MDMin: 83 13:22:43 -2457.861375 0.0017 MDMin: 84 13:22:43 -2457.861392 0.0033 MDMin: 85 13:22:43 -2457.861397 0.0013 MDMin: 86 13:22:44 -2457.861403 0.0012 MDMin: 87 13:22:44 -2457.861409 0.0014 MDMin: 88 13:22:45 -2457.861416 0.0011 MDMin: 89 13:22:45 -2457.861422 0.0020 MDMin: 90 13:22:45 -2457.861428 0.0029 MDMin: 91 13:22:46 -2457.861430 0.0009 Optimization terminated successfully. Current function value: 2457.857927 Iterations: 15 Function evaluations: 30 Formation Energy: 1.09862203608 Migration Energy: 0.593031835005 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5926667222231572, 1.098628058900772] [5, 0.5928698021195942, 1.0982324679766862] [6, 0.5930318350051493, 1.0986220360791776] [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: [0.5926667222231572, 0.5928698021195942] Fitting Results: (array([ 0.59308287, -0.02663343]), 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: [0.5928698021195942, 0.5930318350051493] Fitting Results: (array([ 0.59325441, -0.04807569]), 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: [0.5926667222231572, 0.5928698021195942, 0.5930318350051493] Fitting Results: (array([ 0.59315831, -0.03208615]), array([1.59482613e-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: [1.098628058900772, 1.0982324679766862] Fitting Results: (array([1.09781742, 0.05188078]), 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: [1.0982324679766862, 1.0986220360791776] Fitting Results: (array([ 1.09915716, -0.11558614]), 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: [1.098628058900772, 1.0982324679766862, 1.0986220360791776] Fitting Results: (array([1.09840665, 0.00929429]), array([9.72814838e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5932544076501427, 0.0001018822721268699] Vacancy Formation Energy: [1.0991571570990835, 0.0007508867362695654] FIRE Uncertainty: 2.39409082496e-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" 0.5932544076501427 "source-unit" "eV" "source-std-uncert-value" 0.0001018822721268699 } "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" 4.08964263797 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964263797 "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" [ "Ag" ] } } { "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" 1.0991571570990835 "source-unit" "eV" "source-std-uncert-value" 0.0007508867362695654 } "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" 4.08964263797 "source-unit" "angstrom" } "host-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "host-c" { "source-value" 4.08964263797 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.399998056921477 "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" 4.08964263797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.08964263797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.08964263797 "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" [ "Ag" ] } } ]