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: Li Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 bcc [3.438187837600708] 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 10:16:25 -406.018458 0.1964 MDMin: 1 10:16:28 -406.025910 0.1897 MDMin: 2 10:16:30 -406.046363 0.1700 MDMin: 3 10:16:33 -406.074794 0.1431 MDMin: 4 10:16:36 -406.106437 0.1196 MDMin: 5 10:16:41 -406.135487 0.0892 MDMin: 6 10:16:44 -406.157536 0.0613 MDMin: 7 10:16:49 -406.171191 0.0367 MDMin: 8 10:16:54 -406.177014 0.0423 MDMin: 9 10:17:00 -406.177776 0.0862 MDMin: 10 10:17:02 -406.177787 0.0749 MDMin: 11 10:17:07 -406.177819 0.0459 MDMin: 12 10:17:12 -406.177877 0.0213 MDMin: 13 10:17:17 -406.177968 0.0097 MDMin: 14 10:17:22 -406.178036 0.0083 MDMin: 15 10:17:27 -406.178101 0.0193 MDMin: 16 10:17:30 -406.178148 0.0096 MDMin: 17 10:17:34 -406.178183 0.0057 MDMin: 18 10:17:38 -406.178211 0.0042 MDMin: 19 10:17:40 -406.178224 0.0048 MDMin: 20 10:17:44 -406.178228 0.0177 MDMin: 21 10:17:51 -406.178230 0.0120 MDMin: 22 10:17:55 -406.178232 0.0066 MDMin: 23 10:17:59 -406.178235 0.0030 MDMin: 24 10:18:04 -406.178239 0.0015 MDMin: 25 10:18:08 -406.178241 0.0011 MDMin: 26 10:18:10 -406.178244 0.0009 Optimization terminated successfully. Current function value: 406.177669 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7359891569669799 Migration Energy: 0.20412631827838368 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:18:38 -703.590776 0.1966 MDMin: 1 10:18:43 -703.598234 0.1899 MDMin: 2 10:18:47 -703.618709 0.1701 MDMin: 3 10:18:52 -703.647186 0.1433 MDMin: 4 10:18:57 -703.678899 0.1197 MDMin: 5 10:19:02 -703.708030 0.0893 MDMin: 6 10:19:07 -703.730170 0.0614 MDMin: 7 10:19:13 -703.743919 0.0368 MDMin: 8 10:19:20 -703.749867 0.0417 MDMin: 9 10:19:25 -703.750751 0.0881 MDMin: 10 10:19:31 -703.750764 0.0767 MDMin: 11 10:19:36 -703.750804 0.0472 MDMin: 12 10:19:42 -703.750875 0.0215 MDMin: 13 10:19:47 -703.750989 0.0098 MDMin: 14 10:19:52 -703.751083 0.0199 MDMin: 15 10:19:57 -703.751167 0.0097 MDMin: 16 10:20:03 -703.751240 0.0059 MDMin: 17 10:20:09 -703.751302 0.0045 MDMin: 18 10:20:15 -703.751351 0.0038 MDMin: 19 10:20:20 -703.751375 0.0049 MDMin: 20 10:20:25 -703.751379 0.0031 MDMin: 21 10:20:31 -703.751384 0.0022 MDMin: 22 10:20:36 -703.751391 0.0020 MDMin: 23 10:20:40 -703.751398 0.0017 MDMin: 24 10:20:44 -703.751404 0.0171 MDMin: 25 10:20:48 -703.751407 0.0098 MDMin: 26 10:20:53 -703.751411 0.0040 MDMin: 27 10:20:58 -703.751415 0.0014 MDMin: 28 10:21:03 -703.751420 0.0009 Optimization terminated successfully. Current function value: 703.750842 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7357696969562539 Migration Energy: 0.20320785347598758 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:21:28 -1118.883675 0.1966 MDMin: 1 10:21:34 -1118.891133 0.1899 MDMin: 2 10:21:39 -1118.911609 0.1701 MDMin: 3 10:21:44 -1118.940088 0.1432 MDMin: 4 10:21:50 -1118.971804 0.1197 MDMin: 5 10:21:56 -1119.000941 0.0893 MDMin: 6 10:22:01 -1119.023092 0.0614 MDMin: 7 10:22:06 -1119.036864 0.0368 MDMin: 8 10:22:11 -1119.042850 0.0415 MDMin: 9 10:22:16 -1119.043769 0.0891 MDMin: 10 10:22:21 -1119.043784 0.0776 MDMin: 11 10:22:26 -1119.043826 0.0479 MDMin: 12 10:22:30 -1119.043902 0.0217 MDMin: 13 10:22:35 -1119.044024 0.0098 MDMin: 14 10:22:40 -1119.044129 0.0199 MDMin: 15 10:22:44 -1119.044224 0.0097 MDMin: 16 10:22:48 -1119.044310 0.0059 MDMin: 17 10:22:52 -1119.044385 0.0046 MDMin: 18 10:22:55 -1119.044448 0.0038 MDMin: 19 10:22:59 -1119.044485 0.0051 MDMin: 20 10:23:02 -1119.044493 0.0024 MDMin: 21 10:23:06 -1119.044504 0.0021 MDMin: 22 10:23:10 -1119.044515 0.0018 MDMin: 23 10:23:12 -1119.044527 0.0015 MDMin: 24 10:23:14 -1119.044537 0.0171 MDMin: 25 10:23:18 -1119.044542 0.0080 MDMin: 26 10:23:20 -1119.044549 0.0026 MDMin: 27 10:23:23 -1119.044555 0.0011 MDMin: 28 10:23:26 -1119.044562 0.0008 Optimization terminated successfully. Current function value: 1119.043983 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7357408678005868 Migration Energy: 0.20293554288150517 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.20412631827838368, 0.7359891569669799] [6, 0.20320785347598758, 0.7357696969562539] [7, 0.20293554288150517, 0.7357408678005868] [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: [0.20412631827838368, 0.20320785347598758] Fitting Results: (array([0.20194623, 0.27251153]), 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: [0.20320785347598758, 0.20293554288150517] Fitting Results: (array([0.2024724 , 0.15885785]), 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: [0.20412631827838368, 0.20320785347598758, 0.20293554288150517] Fitting Results: (array([0.20218211, 0.23952196]), array([1.07385035e-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: [0.7359891569669799, 0.7357696969562539] Fitting Results: (array([0.73546824, 0.06511451]), 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: [0.7357696969562539, 0.7357408678005868] Fitting Results: (array([0.73569184, 0.01681807]), 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: [0.7359891569669799, 0.7357696969562539, 0.7357408678005868] Fitting Results: (array([0.73556848, 0.05109579]), array([1.9391304e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.2024724004530941, 0.0002902917233394975] Vacancy Formation Energy: [0.73569183553583, 0.00012335770486515685] 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" 0.2024724004530941 "source-unit" "eV" "source-std-uncert-value" 0.0002902917233394975 } "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" 3.438187837600708 "source-unit" "angstrom" } "host-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "host-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } } { "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" 0.73569183553583 "source-unit" "eV" "source-std-uncert-value" 0.00012335770486515685 } "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" 3.438187837600708 "source-unit" "angstrom" } "host-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "host-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.27002236300754 "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" 3.438187837600708 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.438187837600708 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.438187837600708 "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" [ "Li" ] } } ]