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: Fe Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 bcc [2.836713165044785] 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 18:18:55 -1112.529962 0.9233 MDMin: 1 18:19:22 -1112.677303 0.7437 MDMin: 2 18:19:50 -1112.938601 0.4433 MDMin: 3 18:20:09 -1113.075660 0.1667 MDMin: 4 18:20:30 -1113.083689 0.3612 MDMin: 5 18:20:49 -1113.090848 0.2152 MDMin: 6 18:21:05 -1113.094949 0.1461 MDMin: 7 18:21:18 -1113.095424 0.0735 MDMin: 8 18:21:32 -1113.095834 0.0533 MDMin: 9 18:21:41 -1113.095989 0.0423 MDMin: 10 18:21:54 -1113.096070 0.0351 MDMin: 11 18:22:09 -1113.096117 0.0213 MDMin: 12 18:22:27 -1113.096156 0.0188 MDMin: 13 18:22:37 -1113.096189 0.0181 MDMin: 14 18:22:47 -1113.096211 0.0155 MDMin: 15 18:22:59 -1113.096225 0.0080 MDMin: 16 18:23:10 -1113.096241 0.0070 MDMin: 17 18:23:20 -1113.096256 0.0105 MDMin: 18 18:23:32 -1113.096265 0.0072 MDMin: 19 18:23:44 -1113.096271 0.0030 MDMin: 20 18:23:55 -1113.096279 0.0026 MDMin: 21 18:24:04 -1113.096288 0.0054 MDMin: 22 18:24:15 -1113.096294 0.0046 MDMin: 23 18:24:26 -1113.096296 0.0018 MDMin: 24 18:24:37 -1113.096301 0.0016 MDMin: 25 18:24:49 -1113.096307 0.0025 MDMin: 26 18:25:01 -1113.096312 0.0056 MDMin: 27 18:25:12 -1113.096313 0.0021 MDMin: 28 18:25:22 -1113.096316 0.0024 MDMin: 29 18:25:34 -1113.096318 0.0011 MDMin: 30 18:25:44 -1113.096320 0.0011 MDMin: 31 18:25:53 -1113.096323 0.0011 MDMin: 32 18:26:06 -1113.096326 0.0013 MDMin: 33 18:26:15 -1113.096327 0.0011 MDMin: 34 18:26:23 -1113.096329 0.0011 MDMin: 35 18:26:34 -1113.096331 0.0010 MDMin: 36 18:26:45 -1113.096333 0.0011 MDMin: 37 18:26:55 -1113.096334 0.0010 MDMin: 38 18:27:06 -1113.096336 0.0010 MDMin: 39 18:27:16 -1113.096338 0.0010 Optimization terminated successfully. Current function value: 1113.093931 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8770438397953058 Migration Energy: 0.8982063578300767 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:28:30 -1928.877815 0.9228 MDMin: 1 18:28:44 -1929.025208 0.7432 MDMin: 2 18:28:55 -1929.286713 0.4431 MDMin: 3 18:29:08 -1929.424053 0.1665 MDMin: 4 18:29:20 -1929.432437 0.2875 MDMin: 5 18:29:32 -1929.439510 0.1715 MDMin: 6 18:29:47 -1929.443749 0.1131 MDMin: 7 18:30:02 -1929.444256 0.0675 MDMin: 8 18:30:14 -1929.444769 0.0539 MDMin: 9 18:30:27 -1929.445039 0.0458 MDMin: 10 18:30:39 -1929.445196 0.0409 MDMin: 11 18:30:49 -1929.445264 0.0151 MDMin: 12 18:31:03 -1929.445345 0.0129 MDMin: 13 18:31:15 -1929.445428 0.0158 MDMin: 14 18:31:25 -1929.445474 0.0159 MDMin: 15 18:31:38 -1929.445494 0.0058 MDMin: 16 18:31:48 -1929.445533 0.0044 MDMin: 17 18:31:58 -1929.445583 0.0049 MDMin: 18 18:32:07 -1929.445629 0.0126 MDMin: 19 18:32:16 -1929.445637 0.0036 MDMin: 20 18:32:25 -1929.445643 0.0021 MDMin: 21 18:32:34 -1929.445655 0.0019 MDMin: 22 18:32:43 -1929.445673 0.0016 MDMin: 23 18:32:55 -1929.445691 0.0035 MDMin: 24 18:33:05 -1929.445696 0.0028 MDMin: 25 18:33:13 -1929.445698 0.0013 MDMin: 26 18:33:23 -1929.445703 0.0014 MDMin: 27 18:33:31 -1929.445708 0.0016 MDMin: 28 18:33:39 -1929.445711 0.0013 MDMin: 29 18:33:48 -1929.445715 0.0011 MDMin: 30 18:33:56 -1929.445719 0.0012 MDMin: 31 18:34:05 -1929.445723 0.0013 MDMin: 32 18:34:13 -1929.445725 0.0011 MDMin: 33 18:34:22 -1929.445727 0.0010 MDMin: 34 18:34:30 -1929.445730 0.0010 MDMin: 35 18:34:36 -1929.445734 0.0393 MDMin: 36 18:34:43 -1929.445735 0.0246 MDMin: 37 18:34:50 -1929.445739 0.0098 MDMin: 38 18:34:56 -1929.445742 0.0049 MDMin: 39 18:35:02 -1929.445743 0.0045 MDMin: 40 18:35:09 -1929.445745 0.0035 MDMin: 41 18:35:16 -1929.445748 0.0022 MDMin: 42 18:35:23 -1929.445751 0.0018 MDMin: 43 18:35:30 -1929.445752 0.0012 MDMin: 44 18:35:36 -1929.445753 0.0390 MDMin: 45 18:35:44 -1929.445754 0.0251 MDMin: 46 18:35:51 -1929.445756 0.0100 MDMin: 47 18:35:58 -1929.445760 0.0053 MDMin: 48 18:36:05 -1929.445762 0.0035 MDMin: 49 18:36:12 -1929.445762 0.0027 MDMin: 50 18:36:18 -1929.445764 0.0022 MDMin: 51 18:36:25 -1929.445766 0.0017 MDMin: 52 18:36:31 -1929.445767 0.0012 MDMin: 53 18:36:37 -1929.445767 0.0008 Optimization terminated successfully. Current function value: 1929.443320 Iterations: 15 Function evaluations: 30 Formation Energy: 2.8765103163066215 Migration Energy: 0.895500685218849 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 18:37:25 -3068.174352 0.9230 MDMin: 1 18:37:35 -3068.321752 0.7434 MDMin: 2 18:37:43 -3068.583308 0.4432 MDMin: 3 18:37:51 -3068.720753 0.1666 MDMin: 4 18:37:59 -3068.729073 0.2876 MDMin: 5 18:38:08 -3068.736224 0.1716 MDMin: 6 18:38:15 -3068.740511 0.1130 MDMin: 7 18:38:23 -3068.741037 0.0614 MDMin: 8 18:38:32 -3068.741594 0.0441 MDMin: 9 18:38:40 -3068.741916 0.0449 MDMin: 10 18:38:48 -3068.742115 0.0468 MDMin: 11 18:38:57 -3068.742200 0.0150 MDMin: 12 18:39:06 -3068.742302 0.0139 MDMin: 13 18:39:15 -3068.742414 0.0173 MDMin: 14 18:39:23 -3068.742482 0.0193 MDMin: 15 18:39:31 -3068.742510 0.0061 MDMin: 16 18:39:41 -3068.742563 0.0049 MDMin: 17 18:39:50 -3068.742634 0.0044 MDMin: 18 18:39:58 -3068.742695 0.0101 MDMin: 19 18:40:06 -3068.742706 0.0026 MDMin: 20 18:40:13 -3068.742728 0.0026 MDMin: 21 18:40:22 -3068.742758 0.0040 MDMin: 22 18:40:30 -3068.742783 0.0078 MDMin: 23 18:40:39 -3068.742789 0.0016 MDMin: 24 18:40:49 -3068.742801 0.0015 MDMin: 25 18:40:59 -3068.742818 0.0017 MDMin: 26 18:41:07 -3068.742835 0.0399 MDMin: 27 18:41:16 -3068.742840 0.0249 MDMin: 28 18:41:24 -3068.742846 0.0148 MDMin: 29 18:41:33 -3068.742853 0.0080 MDMin: 30 18:41:42 -3068.742860 0.0396 MDMin: 31 18:41:51 -3068.742863 0.0251 MDMin: 32 18:41:59 -3068.742869 0.0108 MDMin: 33 18:42:07 -3068.742876 0.0063 MDMin: 34 18:42:14 -3068.742879 0.0050 MDMin: 35 18:42:22 -3068.742881 0.0042 MDMin: 36 18:42:30 -3068.742885 0.0031 MDMin: 37 18:42:37 -3068.742891 0.0019 MDMin: 38 18:42:45 -3068.742896 0.0023 MDMin: 39 18:42:51 -3068.742898 0.0011 MDMin: 40 18:42:57 -3068.742900 0.0009 Optimization terminated successfully. Current function value: 3068.740458 Iterations: 15 Function evaluations: 30 Formation Energy: 2.876393851974626 Migration Energy: 0.8947520853967035 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8982063578300767, 2.8770438397953058] [6, 0.895500685218849, 2.8765103163066215] [7, 0.8947520853967035, 2.876393851974626] [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: [0.8982063578300767, 0.895500685218849] Fitting Results: (array([0.8917841 , 0.80278198]), 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: [0.895500685218849, 0.8947520853967035] Fitting Results: (array([0.89347888, 0.43671074]), 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: [0.8982063578300767, 0.895500685218849, 0.8947520853967035] Fitting Results: (array([0.89254387, 0.69652468]), array([1.11405845e-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: [2.8770438397953058, 2.8765103163066215] Fitting Results: (array([2.87577745, 0.15829818]), 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: [2.8765103163066215, 2.876393851974626] Fitting Results: (array([2.87619577, 0.06794181]), 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: [2.8770438397953058, 2.8765103163066215, 2.876393851974626] Fitting Results: (array([2.87596498, 0.13207098]), array([6.78725719e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8934788762503775, 0.0009350110903442177] Vacancy Formation Energy: [2.8761957709060346, 0.00023078624779682144] 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" 0.8934788762503775 "source-unit" "eV" "source-std-uncert-value" 0.0009350110903442177 } "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" 2.836713165044785 "source-unit" "angstrom" } "host-b" { "source-value" 2.836713165044785 "source-unit" "angstrom" } "host-c" { "source-value" 2.836713165044785 "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" [ "Fe" ] } } { "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" 2.8761957709060346 "source-unit" "eV" "source-std-uncert-value" 0.00023078624779682144 } "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" 2.836713165044785 "source-unit" "angstrom" } "host-b" { "source-value" 2.836713165044785 "source-unit" "angstrom" } "host-c" { "source-value" 2.836713165044785 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.970836800612549 "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" 2.836713165044785 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.836713165044785 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.836713165044785 "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" [ "Fe" ] } } ]