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 MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_002 bcc [3.163879469037056] 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 12:12:00 -2150.405546 1.3842 MDMin: 1 12:12:01 -2150.730946 0.7977 MDMin: 2 12:12:02 -2151.047924 0.3460 MDMin: 3 12:12:03 -2151.085067 0.3570 MDMin: 4 12:12:04 -2151.101507 0.1802 MDMin: 5 12:12:05 -2151.108045 0.1358 MDMin: 6 12:12:06 -2151.111133 0.0655 MDMin: 7 12:12:07 -2151.113085 0.0530 MDMin: 8 12:12:07 -2151.114106 0.0350 MDMin: 9 12:12:08 -2151.114677 0.0246 MDMin: 10 12:12:09 -2151.114996 0.0294 MDMin: 11 12:12:10 -2151.115168 0.0298 MDMin: 12 12:12:11 -2151.115264 0.0193 MDMin: 13 12:12:12 -2151.115341 0.0197 MDMin: 14 12:12:13 -2151.115406 0.0160 MDMin: 15 12:12:15 -2151.115452 0.0145 MDMin: 16 12:12:16 -2151.115484 0.0144 MDMin: 17 12:12:17 -2151.115512 0.0109 MDMin: 18 12:12:18 -2151.115536 0.0127 MDMin: 19 12:12:19 -2151.115553 0.0097 MDMin: 20 12:12:20 -2151.115566 0.0070 MDMin: 21 12:12:21 -2151.115578 0.0062 MDMin: 22 12:12:23 -2151.115588 0.0058 MDMin: 23 12:12:24 -2151.115595 0.0044 MDMin: 24 12:12:26 -2151.115601 0.0038 MDMin: 25 12:12:27 -2151.115607 0.0039 MDMin: 26 12:12:28 -2151.115611 0.0042 MDMin: 27 12:12:29 -2151.115614 0.0025 MDMin: 28 12:12:30 -2151.115616 0.0021 MDMin: 29 12:12:31 -2151.115619 0.0026 MDMin: 30 12:12:32 -2151.115621 0.0023 MDMin: 31 12:12:34 -2151.115622 0.0015 MDMin: 32 12:12:35 -2151.115624 0.0013 MDMin: 33 12:12:36 -2151.115625 0.0019 MDMin: 34 12:12:37 -2151.115626 0.0017 MDMin: 35 12:12:38 -2151.115626 0.0008 Optimization terminated successfully. Current function value: 2151.115420 Iterations: 15 Function evaluations: 30 Formation Energy: 3.9403222989344613 Migration Energy: 1.2842600116118774 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:12:45 -3726.527659 1.3862 MDMin: 1 12:12:47 -3726.853742 0.7983 MDMin: 2 12:12:49 -3727.171040 0.3459 MDMin: 3 12:12:51 -3727.209091 0.3565 MDMin: 4 12:12:54 -3727.225335 0.1803 MDMin: 5 12:12:55 -3727.232047 0.1340 MDMin: 6 12:12:57 -3727.235297 0.0635 MDMin: 7 12:12:58 -3727.237249 0.0518 MDMin: 8 12:13:00 -3727.238267 0.0389 MDMin: 9 12:13:01 -3727.238907 0.0274 MDMin: 10 12:13:03 -3727.239260 0.0281 MDMin: 11 12:13:04 -3727.239487 0.0277 MDMin: 12 12:13:06 -3727.239610 0.0183 MDMin: 13 12:13:07 -3727.239708 0.0158 MDMin: 14 12:13:08 -3727.239803 0.0153 MDMin: 15 12:13:09 -3727.239876 0.0165 MDMin: 16 12:13:11 -3727.239927 0.0098 MDMin: 17 12:13:12 -3727.239976 0.0087 MDMin: 18 12:13:14 -3727.240023 0.0098 MDMin: 19 12:13:16 -3727.240058 0.0091 MDMin: 20 12:13:17 -3727.240083 0.0078 MDMin: 21 12:13:19 -3727.240108 0.0071 MDMin: 22 12:13:20 -3727.240132 0.0102 MDMin: 23 12:13:22 -3727.240149 0.0076 MDMin: 24 12:13:24 -3727.240161 0.0061 MDMin: 25 12:13:25 -3727.240174 0.0052 MDMin: 26 12:13:27 -3727.240187 0.0081 MDMin: 27 12:13:28 -3727.240195 0.0047 MDMin: 28 12:13:30 -3727.240201 0.0037 MDMin: 29 12:13:31 -3727.240209 0.0034 MDMin: 30 12:13:32 -3727.240217 0.0056 MDMin: 31 12:13:33 -3727.240221 0.0028 MDMin: 32 12:13:35 -3727.240224 0.0022 MDMin: 33 12:13:36 -3727.240229 0.0022 MDMin: 34 12:13:38 -3727.240234 0.0039 MDMin: 35 12:13:40 -3727.240236 0.0017 MDMin: 36 12:13:41 -3727.240237 0.0013 MDMin: 37 12:13:43 -3727.240240 0.0014 MDMin: 38 12:13:45 -3727.240243 0.0026 MDMin: 39 12:13:46 -3727.240244 0.0012 MDMin: 40 12:13:48 -3727.240245 0.0008 Optimization terminated successfully. Current function value: 3727.240108 Iterations: 15 Function evaluations: 30 Formation Energy: 3.938376140424225 Migration Energy: 1.2815192770112844 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:13:57 -5926.169200 1.3874 MDMin: 1 12:13:58 -5926.495355 0.7986 MDMin: 2 12:14:00 -5926.812232 0.3458 MDMin: 3 12:14:02 -5926.850511 0.3547 MDMin: 4 12:14:03 -5926.866650 0.1796 MDMin: 5 12:14:05 -5926.873398 0.1329 MDMin: 6 12:14:07 -5926.876686 0.0630 MDMin: 7 12:14:08 -5926.878644 0.0512 MDMin: 8 12:14:10 -5926.879649 0.0403 MDMin: 9 12:14:11 -5926.880298 0.0272 MDMin: 10 12:14:13 -5926.880651 0.0264 MDMin: 11 12:14:15 -5926.880890 0.0303 MDMin: 12 12:14:17 -5926.881019 0.0211 MDMin: 13 12:14:19 -5926.881124 0.0155 MDMin: 14 12:14:21 -5926.881231 0.0163 MDMin: 15 12:14:22 -5926.881319 0.0191 MDMin: 16 12:14:25 -5926.881379 0.0103 MDMin: 17 12:14:26 -5926.881437 0.0104 MDMin: 18 12:14:28 -5926.881496 0.0109 MDMin: 19 12:14:30 -5926.881542 0.0092 MDMin: 20 12:14:31 -5926.881575 0.0074 MDMin: 21 12:14:33 -5926.881609 0.0066 MDMin: 22 12:14:34 -5926.881644 0.0095 MDMin: 23 12:14:36 -5926.881670 0.0089 MDMin: 24 12:14:38 -5926.881689 0.0070 MDMin: 25 12:14:40 -5926.881709 0.0065 MDMin: 26 12:14:41 -5926.881731 0.0097 MDMin: 27 12:14:43 -5926.881745 0.0076 MDMin: 28 12:14:45 -5926.881756 0.0052 MDMin: 29 12:14:46 -5926.881769 0.0050 MDMin: 30 12:14:48 -5926.881783 0.0077 MDMin: 31 12:14:49 -5926.881791 0.0053 MDMin: 32 12:14:50 -5926.881797 0.0032 MDMin: 33 12:14:51 -5926.881806 0.0033 MDMin: 34 12:14:52 -5926.881815 0.0057 MDMin: 35 12:14:53 -5926.881820 0.0037 MDMin: 36 12:14:55 -5926.881824 0.0018 MDMin: 37 12:14:57 -5926.881830 0.0019 MDMin: 38 12:14:58 -5926.881837 0.0040 MDMin: 39 12:15:00 -5926.881840 0.0031 MDMin: 40 12:15:01 -5926.881842 0.0009 Optimization terminated successfully. Current function value: 5926.881552 Iterations: 15 Function evaluations: 30 Formation Energy: 3.9374277450679074 Migration Energy: 1.2810256312186539 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2842600116118774, 3.9403222989344613] [6, 1.2815192770112844, 3.938376140424225] [7, 1.2810256312186539, 3.9374277450679074] [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: [1.2842600116118774, 1.2815192770112844] Fitting Results: (array([1.27775453, 0.81318499]), 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: [1.2815192770112844, 1.2810256312186539] Fitting Results: (array([1.28018604, 0.28797818]), 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: [1.2842600116118774, 1.2815192770112844, 1.2810256312186539] Fitting Results: (array([1.27884457, 0.66073637]), array([2.29317624e-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: [3.9403222989344613, 3.938376140424225] Fitting Results: (array([3.93570285, 0.57743165]), 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: [3.938376140424225, 3.9374277450679074] Fitting Results: (array([3.93581473, 0.55326547]), 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: [3.9403222989344613, 3.938376140424225, 3.9374277450679074] Fitting Results: (array([3.935753 , 0.57041708]), array([4.85503622e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.280186044673708, 0.001341471622405166] Vacancy Formation Energy: [3.935814726194172, 6.172470317045153e-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" 1.280186044673708 "source-unit" "eV" "source-std-uncert-value" 0.001341471622405166 } "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" 3.163879469037056 "source-unit" "angstrom" } "host-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-c" { "source-value" 3.163879469037056 "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" 3.935814726194172 "source-unit" "eV" "source-std-uncert-value" 6.172470317045153e-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" [ "bcc" ] } "host-a" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "host-c" { "source-value" 3.163879469037056 "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" -17.320000014738046 "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" 3.163879469037056 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.163879469037056 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.163879469037056 "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" ] } } ]