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: W EAM_Dynamo_Olsson_2009_W__MO_670013535154_000 bcc [3.159998923540115] 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 12:07:18 -2209.881277 1.5629 MDMin: 1 12:07:18 -2210.219276 0.9470 MDMin: 2 12:07:19 -2210.585494 0.3778 MDMin: 3 12:07:19 -2210.624712 0.4947 MDMin: 4 12:07:19 -2210.648051 0.1865 MDMin: 5 12:07:19 -2210.650159 0.2484 MDMin: 6 12:07:19 -2210.656824 0.0774 MDMin: 7 12:07:20 -2210.656873 0.1336 MDMin: 8 12:07:20 -2210.658833 0.0484 MDMin: 9 12:07:20 -2210.658934 0.0643 MDMin: 10 12:07:21 -2210.659504 0.0202 MDMin: 11 12:07:21 -2210.659626 0.0329 MDMin: 12 12:07:22 -2210.659808 0.0120 MDMin: 13 12:07:22 -2210.659898 0.0088 MDMin: 14 12:07:22 -2210.659969 0.0132 MDMin: 15 12:07:23 -2210.659999 0.0112 MDMin: 16 12:07:23 -2210.660010 0.0050 MDMin: 17 12:07:24 -2210.660032 0.0054 MDMin: 18 12:07:24 -2210.660054 0.0166 MDMin: 19 12:07:25 -2210.660060 0.0146 MDMin: 20 12:07:25 -2210.660063 0.0030 MDMin: 21 12:07:26 -2210.660070 0.0034 MDMin: 22 12:07:26 -2210.660077 0.0079 MDMin: 23 12:07:27 -2210.660080 0.0070 MDMin: 24 12:07:28 -2210.660081 0.0018 MDMin: 25 12:07:28 -2210.660084 0.0020 MDMin: 26 12:07:29 -2210.660087 0.0045 MDMin: 27 12:07:29 -2210.660089 0.0064 MDMin: 28 12:07:30 -2210.660089 0.0011 MDMin: 29 12:07:31 -2210.660090 0.0011 MDMin: 30 12:07:32 -2210.660092 0.0037 MDMin: 31 12:07:33 -2210.660093 0.0053 MDMin: 32 12:07:34 -2210.660093 0.0010 Optimization terminated successfully. Current function value: 2210.659673 Iterations: 15 Function evaluations: 30 Formation Energy: 3.7988680259068133 Migration Energy: 1.6426512671109776 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:07:36 -3829.683146 1.5632 MDMin: 1 12:07:37 -3830.021544 0.9477 MDMin: 2 12:07:37 -3830.388500 0.3778 MDMin: 3 12:07:38 -3830.427731 0.4960 MDMin: 4 12:07:39 -3830.451229 0.1874 MDMin: 5 12:07:39 -3830.453244 0.2503 MDMin: 6 12:07:40 -3830.460061 0.0784 MDMin: 7 12:07:41 -3830.460115 0.1349 MDMin: 8 12:07:41 -3830.462193 0.0486 MDMin: 9 12:07:42 -3830.462379 0.0653 MDMin: 10 12:07:43 -3830.463006 0.0206 MDMin: 11 12:07:43 -3830.463215 0.0325 MDMin: 12 12:07:44 -3830.463443 0.0106 MDMin: 13 12:07:44 -3830.463576 0.0089 MDMin: 14 12:07:45 -3830.463694 0.0187 MDMin: 15 12:07:46 -3830.463761 0.0124 MDMin: 16 12:07:46 -3830.463795 0.0054 MDMin: 17 12:07:47 -3830.463853 0.0075 MDMin: 18 12:07:48 -3830.463911 0.0213 MDMin: 19 12:07:48 -3830.463929 0.0170 MDMin: 20 12:07:49 -3830.463939 0.0031 MDMin: 21 12:07:49 -3830.463963 0.0033 MDMin: 22 12:07:50 -3830.463994 0.0086 MDMin: 23 12:07:51 -3830.464007 0.0139 MDMin: 24 12:07:52 -3830.464011 0.0030 MDMin: 25 12:07:53 -3830.464020 0.0035 MDMin: 26 12:07:53 -3830.464032 0.0070 MDMin: 27 12:07:54 -3830.464037 0.0081 MDMin: 28 12:07:55 -3830.464040 0.0018 MDMin: 29 12:07:56 -3830.464045 0.0021 MDMin: 30 12:07:56 -3830.464051 0.0056 MDMin: 31 12:07:57 -3830.464055 0.0062 MDMin: 32 12:07:58 -3830.464056 0.0012 MDMin: 33 12:07:59 -3830.464059 0.0015 MDMin: 34 12:08:00 -3830.464063 0.0053 MDMin: 35 12:08:01 -3830.464065 0.0065 MDMin: 36 12:08:02 -3830.464066 0.0011 MDMin: 37 12:08:03 -3830.464067 0.0012 MDMin: 38 12:08:04 -3830.464069 0.0038 MDMin: 39 12:08:05 -3830.464070 0.0042 MDMin: 40 12:08:05 -3830.464071 0.0009 Optimization terminated successfully. Current function value: 3830.463676 Iterations: 15 Function evaluations: 30 Formation Energy: 3.7982510078609266 Migration Energy: 1.6401378388554804 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:08:10 -6090.284818 1.5634 MDMin: 1 12:08:11 -6090.623271 0.9477 MDMin: 2 12:08:12 -6090.990199 0.3777 MDMin: 3 12:08:13 -6091.029608 0.4956 MDMin: 4 12:08:14 -6091.052983 0.1873 MDMin: 5 12:08:15 -6091.054931 0.2504 MDMin: 6 12:08:16 -6091.061711 0.0784 MDMin: 7 12:08:16 -6091.061699 0.1358 MDMin: 8 12:08:17 -6091.063787 0.0489 MDMin: 9 12:08:19 -6091.063955 0.0668 MDMin: 10 12:08:20 -6091.064598 0.0213 MDMin: 11 12:08:21 -6091.064820 0.0332 MDMin: 12 12:08:22 -6091.065062 0.0100 MDMin: 13 12:08:24 -6091.065219 0.0082 MDMin: 14 12:08:25 -6091.065372 0.0196 MDMin: 15 12:08:27 -6091.065455 0.0148 MDMin: 16 12:08:27 -6091.065499 0.0049 MDMin: 17 12:08:28 -6091.065577 0.0067 MDMin: 18 12:08:29 -6091.065659 0.0166 MDMin: 19 12:08:30 -6091.065690 0.0158 MDMin: 20 12:08:31 -6091.065704 0.0041 MDMin: 21 12:08:32 -6091.065738 0.0052 MDMin: 22 12:08:32 -6091.065780 0.0126 MDMin: 23 12:08:33 -6091.065797 0.0131 MDMin: 24 12:08:34 -6091.065805 0.0030 MDMin: 25 12:08:35 -6091.065824 0.0035 MDMin: 26 12:08:36 -6091.065848 0.0079 MDMin: 27 12:08:36 -6091.065860 0.0098 MDMin: 28 12:08:37 -6091.065865 0.0021 MDMin: 29 12:08:38 -6091.065876 0.0024 MDMin: 30 12:08:39 -6091.065891 0.0076 MDMin: 31 12:08:40 -6091.065899 0.0101 MDMin: 32 12:08:41 -6091.065902 0.0019 MDMin: 33 12:08:42 -6091.065909 0.0023 MDMin: 34 12:08:43 -6091.065918 0.0075 MDMin: 35 12:08:43 -6091.065923 0.0100 MDMin: 36 12:08:44 -6091.065925 0.0016 MDMin: 37 12:08:45 -6091.065929 0.0019 MDMin: 38 12:08:46 -6091.065935 0.0061 MDMin: 39 12:08:47 -6091.065939 0.0083 MDMin: 40 12:08:48 -6091.065940 0.0013 MDMin: 41 12:08:49 -6091.065943 0.0014 MDMin: 42 12:08:50 -6091.065946 0.0046 MDMin: 43 12:08:51 -6091.065949 0.0063 MDMin: 44 12:08:52 -6091.065949 0.0011 MDMin: 45 12:08:53 -6091.065951 0.0011 MDMin: 46 12:08:55 -6091.065954 0.0033 MDMin: 47 12:08:55 -6091.065955 0.0045 MDMin: 48 12:08:56 -6091.065956 0.0009 Optimization terminated successfully. Current function value: 6091.065564 Iterations: 15 Function evaluations: 30 Formation Energy: 3.798104255495673 Migration Energy: 1.6396130932107553 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.6426512671109776, 3.7988680259068133] [6, 1.6401378388554804, 3.7982510078609266] [7, 1.6396130932107553, 3.798104255495673] [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: [1.6426512671109776, 1.6401378388554804] Fitting Results: (array([1.63668533, 0.74574245]), 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: [1.6401378388554804, 1.6396130932107553] Fitting Results: (array([1.63872061, 0.30612091]), 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: [1.6426512671109776, 1.6401378388554804, 1.6396130932107553] Fitting Results: (array([1.63759774, 0.61813615]), array([1.60669955e-07]), 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: [3.7988680259068133, 3.7982510078609266] Fitting Results: (array([3.79740346, 0.18307129]), 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: [3.7982510078609266, 3.798104255495673] Fitting Results: (array([3.79785466, 0.08561094]), 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: [3.7988680259068133, 3.7982510078609266, 3.798104255495673] Fitting Results: (array([3.79760573, 0.15478206]), array([7.8964642e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.6387206124291764, 0.0011228716289621854] Vacancy Formation Energy: [3.797854660921699, 0.0002489310715492188] 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" 1.6387206124291764 "source-unit" "eV" "source-std-uncert-value" 0.0011228716289621854 } "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" [ "bcc" ] } "host-a" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-c" { "source-value" 3.159998923540115 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } } { "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" 3.797854660921699 "source-unit" "eV" "source-std-uncert-value" 0.0002489310715492188 } "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" [ "bcc" ] } "host-a" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "host-c" { "source-value" 3.159998923540115 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.80000958041211 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.159998923540115 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.159998923540115 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "W" ] } } ]