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_000 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 11:36:44 -209.239979 0.2561 MDMin: 1 11:36:49 -209.249837 0.2444 MDMin: 2 11:36:54 -209.276568 0.2109 MDMin: 3 11:37:01 -209.312839 0.1618 MDMin: 4 11:37:11 -209.350410 0.1146 MDMin: 5 11:37:19 -209.383795 0.0934 MDMin: 6 11:37:28 -209.411105 0.0710 MDMin: 7 11:37:35 -209.432050 0.0488 MDMin: 8 11:37:44 -209.446547 0.0298 MDMin: 9 11:37:54 -209.454822 0.0159 MDMin: 10 11:38:03 -209.458131 0.0062 MDMin: 11 11:38:12 -209.456608 0.0276 MDMin: 12 11:38:22 -209.456810 0.0257 MDMin: 13 11:38:30 -209.457328 0.0203 MDMin: 14 11:38:36 -209.457932 0.0126 MDMin: 15 11:38:43 -209.458356 0.0047 MDMin: 16 11:38:50 -209.458436 0.0032 MDMin: 17 11:38:53 -209.458438 0.0030 MDMin: 18 11:38:59 -209.458443 0.0024 MDMin: 19 11:39:08 -209.458449 0.0021 MDMin: 20 11:39:13 -209.458453 0.0018 MDMin: 21 11:39:20 -209.458455 0.0014 MDMin: 22 11:39:21 -209.458456 0.0011 MDMin: 23 11:39:26 -209.458456 0.0010 MDMin: 24 11:39:34 -209.458456 0.0010 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 11:40:16 -363.151411 0.2564 MDMin: 1 11:40:21 -363.161293 0.2447 MDMin: 2 11:40:23 -363.188086 0.2111 MDMin: 3 11:40:29 -363.224435 0.1620 MDMin: 4 11:40:32 -363.262078 0.1146 MDMin: 5 11:40:38 -363.295518 0.0934 MDMin: 6 11:40:45 -363.322869 0.0710 MDMin: 7 11:40:50 -363.343843 0.0489 MDMin: 8 11:40:54 -363.358368 0.0298 MDMin: 9 11:40:59 -363.366763 0.0160 MDMin: 10 11:41:02 -363.370410 0.0067 MDMin: 11 11:41:05 -363.369165 0.0274 MDMin: 12 11:41:06 -363.369366 0.0255 MDMin: 13 11:41:08 -363.369878 0.0201 MDMin: 14 11:41:10 -363.370476 0.0128 MDMin: 15 11:41:11 -363.370897 0.0048 MDMin: 16 11:41:13 -363.370985 0.0030 MDMin: 17 11:41:15 -363.370987 0.0028 MDMin: 18 11:41:16 -363.370992 0.0023 MDMin: 19 11:41:18 -363.370997 0.0020 MDMin: 20 11:41:19 -363.371002 0.0018 MDMin: 21 11:41:21 -363.371006 0.0015 MDMin: 22 11:41:22 -363.371009 0.0012 MDMin: 23 11:41:24 -363.371013 0.0011 MDMin: 24 11:41:28 -363.371016 0.0010 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 11:41:51 -577.951708 0.2577 MDMin: 1 11:41:56 -577.961652 0.2459 MDMin: 2 11:42:00 -577.988596 0.2122 MDMin: 3 11:42:04 -578.025095 0.1627 MDMin: 4 11:42:09 -578.062795 0.1137 MDMin: 5 11:42:13 -578.096154 0.0926 MDMin: 6 11:42:16 -578.123298 0.0702 MDMin: 7 11:42:17 -578.143986 0.0480 MDMin: 8 11:42:20 -578.158176 0.0290 MDMin: 9 11:42:22 -578.166261 0.0158 MDMin: 10 11:42:24 -578.169643 0.0075 MDMin: 11 11:42:26 -578.168619 0.0248 MDMin: 12 11:42:27 -578.168794 0.0231 MDMin: 13 11:42:29 -578.169243 0.0181 MDMin: 14 11:42:31 -578.169765 0.0118 MDMin: 15 11:42:33 -578.170131 0.0045 MDMin: 16 11:42:34 -578.170219 0.0028 MDMin: 17 11:42:37 -578.170221 0.0027 MDMin: 18 11:42:38 -578.170226 0.0026 MDMin: 19 11:42:40 -578.170231 0.0024 MDMin: 20 11:42:42 -578.170237 0.0021 MDMin: 21 11:42:43 -578.170244 0.0017 MDMin: 22 11:42:45 -578.170252 0.0014 MDMin: 23 11:42:46 -578.170259 0.0013 MDMin: 24 11:42:48 -578.170267 0.0012 MDMin: 25 11:42:50 -578.170274 0.0011 MDMin: 26 11:42:51 -578.170281 0.0009 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" ] } } ]