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 Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_W__SM_163270462402_000 bcc [3.188193768262863] 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 12:11:11 -2207.337883 1.2491 MDMin: 1 12:11:12 -2207.498162 0.7740 MDMin: 2 12:11:13 -2207.621778 0.1944 MDMin: 3 12:11:13 -2207.635275 0.1256 MDMin: 4 12:11:14 -2207.641108 0.1205 MDMin: 5 12:11:15 -2207.643087 0.2061 MDMin: 6 12:11:15 -2207.643482 0.0631 MDMin: 7 12:11:16 -2207.644265 0.1251 MDMin: 8 12:11:17 -2207.644513 0.0448 MDMin: 9 12:11:17 -2207.644764 0.0339 MDMin: 10 12:11:18 -2207.645016 0.0461 MDMin: 11 12:11:19 -2207.645172 0.0316 MDMin: 12 12:11:19 -2207.645267 0.0209 MDMin: 13 12:11:20 -2207.645385 0.0152 MDMin: 14 12:11:20 -2207.645504 0.0296 MDMin: 15 12:11:21 -2207.645568 0.0176 MDMin: 16 12:11:22 -2207.645609 0.0089 MDMin: 17 12:11:22 -2207.645677 0.0092 MDMin: 18 12:11:23 -2207.645745 0.0194 MDMin: 19 12:11:23 -2207.645771 0.0112 MDMin: 20 12:11:24 -2207.645785 0.0044 MDMin: 21 12:11:24 -2207.645822 0.0040 MDMin: 22 12:11:25 -2207.645868 0.0060 MDMin: 23 12:11:26 -2207.645895 0.0188 MDMin: 24 12:11:26 -2207.645899 0.0028 MDMin: 25 12:11:27 -2207.645902 0.0020 MDMin: 26 12:11:27 -2207.645910 0.0016 MDMin: 27 12:11:28 -2207.645919 0.0014 MDMin: 28 12:11:28 -2207.645928 0.0016 MDMin: 29 12:11:29 -2207.645931 0.0113 MDMin: 30 12:11:29 -2207.645931 0.0011 MDMin: 31 12:11:30 -2207.645931 0.0010 Optimization terminated successfully. Current function value: 2207.645864 Iterations: 15 Function evaluations: 30 Formation Energy: 3.184749721148819 Migration Energy: 1.9287422320007863 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:11:52 -3824.696678 1.2529 MDMin: 1 12:11:56 -3824.857596 0.7759 MDMin: 2 12:12:00 -3824.981418 0.1943 MDMin: 3 12:12:04 -3824.994734 0.1259 MDMin: 4 12:12:10 -3825.000075 0.1206 MDMin: 5 12:12:15 -3825.001824 0.1903 MDMin: 6 12:12:20 -3825.002200 0.0587 MDMin: 7 12:12:25 -3825.002973 0.1173 MDMin: 8 12:12:31 -3825.003274 0.0616 MDMin: 9 12:12:36 -3825.003509 0.0321 MDMin: 10 12:12:41 -3825.003804 0.0444 MDMin: 11 12:12:45 -3825.004039 0.0456 MDMin: 12 12:12:50 -3825.004165 0.0310 MDMin: 13 12:12:54 -3825.004282 0.0137 MDMin: 14 12:12:59 -3825.004447 0.0264 MDMin: 15 12:13:04 -3825.004577 0.0259 MDMin: 16 12:13:11 -3825.004642 0.0159 MDMin: 17 12:13:16 -3825.004705 0.0078 MDMin: 18 12:13:20 -3825.004803 0.0138 MDMin: 19 12:13:24 -3825.004880 0.0154 MDMin: 20 12:13:31 -3825.004914 0.0088 MDMin: 21 12:13:37 -3825.004947 0.0050 MDMin: 22 12:13:41 -3825.005003 0.0071 MDMin: 23 12:13:47 -3825.005053 0.0118 MDMin: 24 12:13:51 -3825.005072 0.0062 MDMin: 25 12:13:56 -3825.005086 0.0030 MDMin: 26 12:14:01 -3825.005118 0.0032 MDMin: 27 12:14:04 -3825.005160 0.0058 MDMin: 28 12:14:10 -3825.005178 0.0097 MDMin: 29 12:14:13 -3825.005183 0.0019 MDMin: 30 12:14:17 -3825.005197 0.0019 MDMin: 31 12:14:18 -3825.005217 0.0020 MDMin: 32 12:14:23 -3825.005235 0.0074 MDMin: 33 12:14:28 -3825.005237 0.0040 MDMin: 34 12:14:31 -3825.005239 0.0012 MDMin: 35 12:14:37 -3825.005243 0.0010 MDMin: 36 12:14:41 -3825.005249 0.0012 MDMin: 37 12:14:45 -3825.005254 0.0044 MDMin: 38 12:14:50 -3825.005255 0.0018 MDMin: 39 12:14:53 -3825.005256 0.0006 Optimization terminated successfully. Current function value: 3825.005173 Iterations: 15 Function evaluations: 30 Formation Energy: 3.1832639831372944 Migration Energy: 1.9291624827988016 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:15:22 -6081.889332 1.2546 MDMin: 1 12:15:27 -6082.050550 0.7768 MDMin: 2 12:15:32 -6082.174442 0.1942 MDMin: 3 12:15:35 -6082.187617 0.1260 MDMin: 4 12:15:36 -6082.192879 0.1200 MDMin: 5 12:15:37 -6082.194499 0.1814 MDMin: 6 12:15:42 -6082.194853 0.0561 MDMin: 7 12:15:45 -6082.195575 0.1118 MDMin: 8 12:15:51 -6082.195862 0.0610 MDMin: 9 12:15:53 -6082.196080 0.0296 MDMin: 10 12:15:54 -6082.196366 0.0409 MDMin: 11 12:15:57 -6082.196611 0.0469 MDMin: 12 12:16:01 -6082.196742 0.0337 MDMin: 13 12:16:06 -6082.196856 0.0124 MDMin: 14 12:16:11 -6082.197029 0.0262 MDMin: 15 12:16:15 -6082.197183 0.0324 MDMin: 16 12:16:21 -6082.197258 0.0215 MDMin: 17 12:16:22 -6082.197320 0.0073 MDMin: 18 12:16:23 -6082.197432 0.0139 MDMin: 19 12:16:25 -6082.197544 0.0222 MDMin: 20 12:16:27 -6082.197591 0.0167 MDMin: 21 12:16:28 -6082.197618 0.0039 MDMin: 22 12:16:29 -6082.197692 0.0035 MDMin: 23 12:16:33 -6082.197797 0.0045 MDMin: 24 12:16:38 -6082.197896 0.0136 MDMin: 25 12:16:42 -6082.197914 0.0096 MDMin: 26 12:16:45 -6082.197923 0.0022 MDMin: 27 12:16:48 -6082.197951 0.0020 MDMin: 28 12:16:49 -6082.197989 0.0037 MDMin: 29 12:16:50 -6082.198024 0.0103 MDMin: 30 12:16:52 -6082.198030 0.0058 MDMin: 31 12:16:55 -6082.198034 0.0014 MDMin: 32 12:16:59 -6082.198045 0.0013 MDMin: 33 12:17:00 -6082.198060 0.0026 MDMin: 34 12:17:02 -6082.198072 0.0080 MDMin: 35 12:17:05 -6082.198074 0.0022 MDMin: 36 12:17:06 -6082.198076 0.0008 Optimization terminated successfully. Current function value: 6082.197986 Iterations: 15 Function evaluations: 30 Formation Energy: 3.1824987770223743 Migration Energy: 1.929389418939536 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.9287422320007863, 3.184749721148819] [6, 1.9291624827988016, 3.1832639831372944] [7, 1.929389418939536, 3.1824987770223743] [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: [1.9287422320007863, 1.9291624827988016] Fitting Results: (array([ 1.92973975, -0.1246898 ]), 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: [1.9291624827988016, 1.929389418939536] Fitting Results: (array([ 1.92977539, -0.13238775]), 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: [1.9287422320007863, 1.9291624827988016, 1.929389418939536] Fitting Results: (array([ 1.92975573, -0.12692424]), array([4.92637778e-11]), 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: [3.184749721148819, 3.1832639831372944] Fitting Results: (array([3.18122313, 0.44082337]), 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: [3.1832639831372944, 3.1824987770223743] Fitting Results: (array([3.18119732, 0.44639835]), 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: [3.184749721148819, 3.1832639831372944, 3.1824987770223743] Fitting Results: (array([3.18121156, 0.44244158]), array([2.58383169e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.929775389068659, 1.9661951901950303e-05] Vacancy Formation Energy: [3.1811973241025093, 1.4239504694035787e-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" 1.929775389068659 "source-unit" "eV" "source-std-uncert-value" 1.9661951901950303e-05 } "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" 3.188193768262863 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193768262863 "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" 3.1811973241025093 "source-unit" "eV" "source-std-uncert-value" 1.4239504694035787e-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" 3.188193768262863 "source-unit" "angstrom" } "host-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "host-c" { "source-value" 3.188193768262863 "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" -17.773167516678715 "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" 3.188193768262863 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.188193768262863 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.188193768262863 "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" ] } } ]