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: Rb Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 bcc [5.487757369875908] 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 15:30:26 -209.239979 0.256119 MDMin: 1 15:30:30 -209.249837 0.244374 MDMin: 2 15:30:35 -209.276568 0.210905 MDMin: 3 15:30:39 -209.312839 0.161821 MDMin: 4 15:30:41 -209.350410 0.114570 MDMin: 5 15:30:42 -209.383795 0.093374 MDMin: 6 15:30:44 -209.411105 0.071010 MDMin: 7 15:30:45 -209.432050 0.048826 MDMin: 8 15:30:48 -209.446547 0.029769 MDMin: 9 15:30:53 -209.454822 0.015920 MDMin: 10 15:30:57 -209.458131 0.006213 MDMin: 11 15:31:01 -209.456608 0.027571 MDMin: 12 15:31:04 -209.456810 0.025678 MDMin: 13 15:31:07 -209.457328 0.020271 MDMin: 14 15:31:11 -209.457932 0.012568 MDMin: 15 15:31:14 -209.458356 0.004747 MDMin: 16 15:31:15 -209.458436 0.003230 MDMin: 17 15:31:17 -209.458438 0.003019 MDMin: 18 15:31:19 -209.458443 0.002415 MDMin: 19 15:31:20 -209.458449 0.002083 MDMin: 20 15:31:21 -209.458453 0.001768 MDMin: 21 15:31:23 -209.458455 0.001397 MDMin: 22 15:31:24 -209.458456 0.001148 MDMin: 23 15:31:25 -209.458456 0.001020 MDMin: 24 15:31:27 -209.458456 0.000956 Optimization terminated successfully. Current function value: 209.457961 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7535076471389459 Migration Energy: 0.3589185596424045 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:31:43 -363.151411 0.256419 MDMin: 1 15:31:47 -363.161293 0.244653 MDMin: 2 15:31:49 -363.188086 0.211121 MDMin: 3 15:31:51 -363.224435 0.161955 MDMin: 4 15:31:52 -363.262078 0.114589 MDMin: 5 15:31:54 -363.295518 0.093404 MDMin: 6 15:31:55 -363.322869 0.071028 MDMin: 7 15:31:59 -363.343843 0.048850 MDMin: 8 15:32:03 -363.358368 0.029797 MDMin: 9 15:32:06 -363.366763 0.016028 MDMin: 10 15:32:08 -363.370410 0.006651 MDMin: 11 15:32:09 -363.369165 0.027387 MDMin: 12 15:32:11 -363.369366 0.025485 MDMin: 13 15:32:12 -363.369878 0.020054 MDMin: 14 15:32:16 -363.370476 0.012809 MDMin: 15 15:32:19 -363.370897 0.004796 MDMin: 16 15:32:23 -363.370985 0.003036 MDMin: 17 15:32:27 -363.370987 0.002845 MDMin: 18 15:32:30 -363.370992 0.002300 MDMin: 19 15:32:32 -363.370997 0.002023 MDMin: 20 15:32:33 -363.371002 0.001783 MDMin: 21 15:32:36 -363.371006 0.001493 MDMin: 22 15:32:40 -363.371009 0.001191 MDMin: 23 15:32:44 -363.371013 0.001083 MDMin: 24 15:32:48 -363.371016 0.000978 Optimization terminated successfully. Current function value: 363.370519 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7530627291607743 Migration Energy: 0.35769122885591287 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:33:11 -577.951708 0.257740 MDMin: 1 15:33:14 -577.961652 0.245903 MDMin: 2 15:33:15 -577.988596 0.212181 MDMin: 3 15:33:18 -578.025095 0.162694 MDMin: 4 15:33:21 -578.062795 0.113729 MDMin: 5 15:33:26 -578.096154 0.092574 MDMin: 6 15:33:29 -578.123298 0.070155 MDMin: 7 15:33:31 -578.143986 0.047979 MDMin: 8 15:33:32 -578.158176 0.028951 MDMin: 9 15:33:34 -578.166261 0.015801 MDMin: 10 15:33:35 -578.169643 0.007544 MDMin: 11 15:33:38 -578.168619 0.024803 MDMin: 12 15:33:41 -578.168794 0.023063 MDMin: 13 15:33:45 -578.169243 0.018102 MDMin: 14 15:33:48 -578.169765 0.011824 MDMin: 15 15:33:52 -578.170131 0.004507 MDMin: 16 15:33:55 -578.170219 0.002766 MDMin: 17 15:33:59 -578.170221 0.002720 MDMin: 18 15:34:01 -578.170226 0.002585 MDMin: 19 15:34:04 -578.170231 0.002365 MDMin: 20 15:34:07 -578.170237 0.002073 MDMin: 21 15:34:11 -578.170244 0.001740 MDMin: 22 15:34:14 -578.170252 0.001449 MDMin: 23 15:34:16 -578.170259 0.001304 MDMin: 24 15:34:17 -578.170267 0.001187 MDMin: 25 15:34:19 -578.170274 0.001059 MDMin: 26 15:34:20 -578.170281 0.000922 Optimization terminated successfully. Current function value: 578.169792 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7528986720147941 Migration Energy: 0.3572915932060141 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3589185596424045, 0.7535076471389459] [6, 0.35769122885591287, 0.7530627291607743] [7, 0.3572915932060141, 0.7528986720147941] [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: [0.3589185596424045, 0.35769122885591287] Fitting Results: (array([0.35600533, 0.36415309]), 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: [0.35769122885591287, 0.3572915932060141] Fitting Results: (array([0.3566119 , 0.23313548]), 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: [0.3589185596424045, 0.35769122885591287, 0.3572915932060141] Fitting Results: (array([0.35627726, 0.3261234 ]), array([1.42703981e-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: [0.7535076471389459, 0.7530627291607743] Fitting Results: (array([0.75245158, 0.13200863]), 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: [0.7530627291607743, 0.7528986720147941] Fitting Results: (array([0.75261965, 0.09570603]), 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: [0.7535076471389459, 0.7530627291607743, 0.7528986720147941] Fitting Results: (array([0.75252692, 0.12147129]), array([1.0956005e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3566118979274463, 0.00033464228493806925] Vacancy Formation Energy: [0.7526196456877726, 9.272330076914859e-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" 0.3566118979274463 "source-unit" "eV" "source-std-uncert-value" 0.00033464228493806925 } "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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } { "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" 0.7526196456877726 "source-unit" "eV" "source-std-uncert-value" 9.272330076914859e-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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.6913284149430816 "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" 5.487757369875908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } ]