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: Na Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 bcc [4.373279646039009] 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 11:41:02 -280.542277 0.2716 MDMin: 1 11:41:04 -280.554547 0.2563 MDMin: 2 11:41:06 -280.587063 0.2132 MDMin: 3 11:41:09 -280.629212 0.1524 MDMin: 4 11:41:12 -280.670421 0.1174 MDMin: 5 11:41:17 -280.705210 0.0907 MDMin: 6 11:41:24 -280.732255 0.0646 MDMin: 7 11:41:35 -280.751416 0.0429 MDMin: 8 11:41:46 -280.763008 0.0254 MDMin: 9 11:41:59 -280.767945 0.0116 MDMin: 10 11:42:11 -280.766306 0.0325 MDMin: 11 11:42:23 -280.766685 0.0299 MDMin: 12 11:42:36 -280.767586 0.0227 MDMin: 13 11:42:48 -280.768452 0.0121 MDMin: 14 11:42:58 -280.768780 0.0030 MDMin: 15 11:43:11 -280.768793 0.0025 MDMin: 16 11:43:20 -280.768799 0.0022 MDMin: 17 11:43:29 -280.768804 0.0019 MDMin: 18 11:43:39 -280.768809 0.0017 MDMin: 19 11:43:49 -280.768813 0.0014 MDMin: 20 11:43:58 -280.768817 0.0011 MDMin: 21 11:44:07 -280.768819 0.0010 MDMin: 22 11:44:18 -280.768821 0.0009 Optimization terminated successfully. Current function value: 280.767080 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0203167038559968 Migration Energy: 0.2807186047369328 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:45:03 -486.713462 0.2724 MDMin: 1 11:45:09 -486.725768 0.2570 MDMin: 2 11:45:14 -486.758372 0.2138 MDMin: 3 11:45:18 -486.800614 0.1527 MDMin: 4 11:45:22 -486.841887 0.1173 MDMin: 5 11:45:24 -486.876718 0.0906 MDMin: 6 11:45:28 -486.903799 0.0646 MDMin: 7 11:45:30 -486.922998 0.0429 MDMin: 8 11:45:31 -486.934697 0.0255 MDMin: 9 11:45:33 -486.939999 0.0123 MDMin: 10 11:45:35 -486.938955 0.0456 MDMin: 11 11:45:36 -486.939311 0.0418 MDMin: 12 11:45:38 -486.940157 0.0306 MDMin: 13 11:45:40 -486.940968 0.0160 MDMin: 14 11:45:42 -486.941278 0.0037 MDMin: 15 11:45:46 -486.941305 0.0030 MDMin: 16 11:45:50 -486.941326 0.0026 MDMin: 17 11:45:55 -486.941344 0.0021 MDMin: 18 11:45:56 -486.941361 0.0018 MDMin: 19 11:45:58 -486.941374 0.0015 MDMin: 20 11:45:59 -486.941381 0.0013 MDMin: 21 11:46:02 -486.941385 0.0012 MDMin: 22 11:46:05 -486.941390 0.0011 MDMin: 23 11:46:06 -486.941395 0.0009 Optimization terminated successfully. Current function value: 486.939658 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0197334413534804 Migration Energy: 0.27899334938450693 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:46:18 -774.447302 0.2741 MDMin: 1 11:46:19 -774.459674 0.2586 MDMin: 2 11:46:21 -774.492426 0.2151 MDMin: 3 11:46:22 -774.534782 0.1536 MDMin: 4 11:46:24 -774.576042 0.1163 MDMin: 5 11:46:25 -774.610716 0.0897 MDMin: 6 11:46:27 -774.637544 0.0637 MDMin: 7 11:46:28 -774.656442 0.0421 MDMin: 8 11:46:30 -774.667825 0.0249 MDMin: 9 11:46:31 -774.672879 0.0118 MDMin: 10 11:46:33 -774.671593 0.0411 MDMin: 11 11:46:34 -774.671986 0.0376 MDMin: 12 11:46:36 -774.672920 0.0275 MDMin: 13 11:46:37 -774.673815 0.0146 MDMin: 14 11:46:39 -774.674165 0.0038 MDMin: 15 11:46:40 -774.674210 0.0031 MDMin: 16 11:46:42 -774.674247 0.0027 MDMin: 17 11:46:43 -774.674280 0.0022 MDMin: 18 11:46:45 -774.674307 0.0019 MDMin: 19 11:46:46 -774.674327 0.0016 MDMin: 20 11:46:48 -774.674339 0.0014 MDMin: 21 11:46:49 -774.674348 0.0012 MDMin: 22 11:46:51 -774.674359 0.0011 MDMin: 23 11:46:52 -774.674369 0.0009 Optimization terminated successfully. Current function value: 774.672631 Iterations: 15 Function evaluations: 30 Formation Energy: 1.0195162688914934 Migration Energy: 0.27837121260392905 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.2807186047369328, 1.0203167038559968] [6, 0.27899334938450693, 1.0197334413534804] [7, 0.27837121260392905, 1.0195162688914934] [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: [0.2807186047369328, 0.27899334938450693] Fitting Results: (array([0.27662349, 0.51188895]), 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: [0.27899334938450693, 0.27837121260392905] Fitting Results: (array([0.27731309, 0.36293598]), 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: [0.2807186047369328, 0.27899334938450693, 0.27837121260392905] Fitting Results: (array([0.27693264, 0.46865327]), array([1.84448473e-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: [1.0203167038559968, 1.0197334413534804] Fitting Results: (array([1.01893226, 0.17305591]), 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: [1.0197334413534804, 1.0195162688914934] Fitting Results: (array([1.0191469 , 0.12669192]), 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: [1.0203167038559968, 1.0197334413534804, 1.0195162688914934] Fitting Results: (array([1.01902848, 0.15959811]), array([1.78705686e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.27731309020546596, 0.0003804523803711546] Vacancy Formation Energy: [1.019146904704177, 0.0001184218817866789] 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" 0.27731309020546596 "source-unit" "eV" "source-std-uncert-value" 0.0003804523803711546 } "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" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } } { "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" 1.019146904704177 "source-unit" "eV" "source-std-uncert-value" 0.0001184218817866789 } "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" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.2656073532173404 "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" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" [ "Na" ] } } ]