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: K Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 bcc [5.099393233656884] 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 16:02:42 -232.084050 0.2644 MDMin: 1 16:02:45 -232.094823 0.2511 MDMin: 2 16:02:48 -232.123725 0.2133 MDMin: 3 16:02:51 -232.162257 0.1586 MDMin: 4 16:02:55 -232.201165 0.1158 MDMin: 5 16:03:03 -232.234722 0.0924 MDMin: 6 16:03:12 -232.261407 0.0673 MDMin: 7 16:03:22 -232.281066 0.0447 MDMin: 8 16:03:34 -232.293790 0.0256 MDMin: 9 16:03:44 -232.300074 0.0138 MDMin: 10 16:03:56 -232.301171 0.0389 MDMin: 11 16:04:06 -232.301233 0.0363 MDMin: 12 16:04:16 -232.301391 0.0288 MDMin: 13 16:04:27 -232.301566 0.0191 MDMin: 14 16:04:37 -232.301653 0.0061 MDMin: 15 16:04:46 -232.301675 0.0031 MDMin: 16 16:04:54 -232.301682 0.0026 MDMin: 17 16:05:00 -232.301689 0.0021 MDMin: 18 16:05:07 -232.301695 0.0018 MDMin: 19 16:05:19 -232.301702 0.0015 MDMin: 20 16:05:28 -232.301708 0.0013 MDMin: 21 16:05:33 -232.301714 0.0010 MDMin: 22 16:05:35 -232.301718 0.0011 MDMin: 23 16:05:44 -232.301719 0.0009 Optimization terminated successfully. Current function value: 232.300815 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8452076879453614 Migration Energy: 0.3499868263595829 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:06:26 -402.753162 0.2654 MDMin: 1 16:06:31 -402.763989 0.2520 MDMin: 2 16:06:38 -402.793034 0.2140 MDMin: 3 16:06:42 -402.831726 0.1590 MDMin: 4 16:06:48 -402.870694 0.1155 MDMin: 5 16:06:54 -402.904224 0.0920 MDMin: 6 16:07:00 -402.930803 0.0669 MDMin: 7 16:07:05 -402.950321 0.0443 MDMin: 8 16:07:09 -402.962922 0.0253 MDMin: 9 16:07:14 -402.969247 0.0131 MDMin: 10 16:07:16 -402.970662 0.0352 MDMin: 11 16:07:17 -402.970718 0.0329 MDMin: 12 16:07:19 -402.970859 0.0262 MDMin: 13 16:07:20 -402.971019 0.0180 MDMin: 14 16:07:22 -402.971115 0.0059 MDMin: 15 16:07:26 -402.971163 0.0033 MDMin: 16 16:07:29 -402.971192 0.0028 MDMin: 17 16:07:33 -402.971216 0.0024 MDMin: 18 16:07:37 -402.971236 0.0021 MDMin: 19 16:07:40 -402.971253 0.0018 MDMin: 20 16:07:43 -402.971264 0.0015 MDMin: 21 16:07:47 -402.971272 0.0014 MDMin: 22 16:07:50 -402.971278 0.0013 MDMin: 23 16:07:52 -402.971283 0.0011 MDMin: 24 16:07:55 -402.971288 0.0010 MDMin: 25 16:07:56 -402.971292 0.0009 Optimization terminated successfully. Current function value: 402.970387 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8447371205316472 Migration Energy: 0.3486508510932822 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:08:07 -640.937888 0.2655 MDMin: 1 16:08:10 -640.948724 0.2520 MDMin: 2 16:08:13 -640.977792 0.2140 MDMin: 3 16:08:14 -641.016518 0.1591 MDMin: 4 16:08:16 -641.055528 0.1156 MDMin: 5 16:08:17 -641.089104 0.0921 MDMin: 6 16:08:19 -641.115729 0.0670 MDMin: 7 16:08:20 -641.135291 0.0444 MDMin: 8 16:08:22 -641.147932 0.0254 MDMin: 9 16:08:23 -641.154310 0.0130 MDMin: 10 16:08:24 -641.155861 0.0344 MDMin: 11 16:08:26 -641.155915 0.0322 MDMin: 12 16:08:27 -641.156053 0.0256 MDMin: 13 16:08:29 -641.156213 0.0178 MDMin: 14 16:08:30 -641.156317 0.0059 MDMin: 15 16:08:32 -641.156381 0.0035 MDMin: 16 16:08:33 -641.156429 0.0029 MDMin: 17 16:08:34 -641.156471 0.0025 MDMin: 18 16:08:36 -641.156506 0.0021 MDMin: 19 16:08:37 -641.156532 0.0019 MDMin: 20 16:08:39 -641.156548 0.0017 MDMin: 21 16:08:40 -641.156560 0.0015 MDMin: 22 16:08:42 -641.156571 0.0014 MDMin: 23 16:08:43 -641.156581 0.0013 MDMin: 24 16:08:45 -641.156591 0.0011 MDMin: 25 16:08:46 -641.156601 0.0011 MDMin: 26 16:08:48 -641.156610 0.0009 Optimization terminated successfully. Current function value: 641.155702 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8445571139470758 Migration Energy: 0.3481999166510832 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3499868263595829, 0.8452076879453614] [6, 0.3486508510932822, 0.8447371205316472] [7, 0.3481999166510832, 0.8445571139470758] [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: [0.3499868263595829, 0.3486508510932822] Fitting Results: (array([0.34681572, 0.39638827]), 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: [0.3486508510932822, 0.3481999166510832] Fitting Results: (array([0.34743297, 0.26306166]), 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: [0.3499868263595829, 0.3486508510932822, 0.3481999166510832] Fitting Results: (array([0.34709243, 0.35768835]), array([1.47778203e-08]), 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: [0.8452076879453614, 0.8447371205316472] Fitting Results: (array([0.84409074, 0.1396189 ]), 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: [0.8447371205316472, 0.8445571139470758] Fitting Results: (array([0.84425096, 0.10501046]), 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: [0.8452076879453614, 0.8447371205316472, 0.8445571139470758] Fitting Results: (array([0.84416256, 0.12957332]), array([9.95728595e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.347432973032855, 0.0003405398685092931] Vacancy Formation Energy: [0.8442509610158362, 8.83961321875848e-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" 0.347432973032855 "source-unit" "eV" "source-std-uncert-value" 0.0003405398685092931 } "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" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "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" [ "K" ] } } { "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" 0.8442509610158362 "source-unit" "eV" "source-std-uncert-value" 8.83961321875848e-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" 5.099393233656884 "source-unit" "angstrom" } "host-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "host-c" { "source-value" 5.099393233656884 "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" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.8754699547041873 "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" 5.099393233656884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.099393233656884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.099393233656884 "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" [ "K" ] } } ]