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: Al MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_002 fcc [4.044650807976723] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:45:57 -855.180488 0.9715 MDMin: 1 16:45:58 -855.254163 0.7968 MDMin: 2 16:45:59 -855.383285 0.3792 MDMin: 3 16:45:59 -855.444342 0.0924 MDMin: 4 16:46:00 -855.458816 0.0770 MDMin: 5 16:46:01 -855.463238 0.0325 MDMin: 6 16:46:02 -855.465255 0.0252 MDMin: 7 16:46:02 -855.466760 0.0191 MDMin: 8 16:46:03 -855.468126 0.0149 MDMin: 9 16:46:04 -855.469007 0.0129 MDMin: 10 16:46:05 -855.469444 0.0135 MDMin: 11 16:46:06 -855.469555 0.0096 MDMin: 12 16:46:07 -855.469738 0.0081 MDMin: 13 16:46:08 -855.469933 0.0070 MDMin: 14 16:46:09 -855.470125 0.0073 MDMin: 15 16:46:11 -855.470247 0.0085 MDMin: 16 16:46:12 -855.470290 0.0052 MDMin: 17 16:46:13 -855.470360 0.0048 MDMin: 18 16:46:15 -855.470447 0.0050 MDMin: 19 16:46:17 -855.470529 0.0040 MDMin: 20 16:46:18 -855.470602 0.0050 MDMin: 21 16:46:19 -855.470620 0.0029 MDMin: 22 16:46:21 -855.470641 0.0027 MDMin: 23 16:46:22 -855.470666 0.0024 MDMin: 24 16:46:22 -855.470690 0.0024 MDMin: 25 16:46:24 -855.470704 0.0028 MDMin: 26 16:46:25 -855.470710 0.0020 MDMin: 27 16:46:25 -855.470720 0.0018 MDMin: 28 16:46:26 -855.470732 0.0024 MDMin: 29 16:46:27 -855.470743 0.0018 MDMin: 30 16:46:28 -855.470758 0.0013 MDMin: 31 16:46:30 -855.470765 0.0025 MDMin: 32 16:46:32 -855.470766 0.0018 MDMin: 33 16:46:32 -855.470767 0.0011 MDMin: 34 16:46:33 -855.470770 0.0010 Optimization terminated successfully. Current function value: 855.468454 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6808289078539929 Migration Energy: 0.650717364614593 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:46:35 -1675.019174 0.9748 MDMin: 1 16:46:36 -1675.093303 0.7993 MDMin: 2 16:46:38 -1675.223078 0.3797 MDMin: 3 16:46:39 -1675.284336 0.0921 MDMin: 4 16:46:41 -1675.298794 0.0775 MDMin: 5 16:46:41 -1675.303330 0.0319 MDMin: 6 16:46:43 -1675.305449 0.0249 MDMin: 7 16:46:44 -1675.307080 0.0187 MDMin: 8 16:46:45 -1675.308546 0.0156 MDMin: 9 16:46:47 -1675.309531 0.0139 MDMin: 10 16:46:48 -1675.310060 0.0154 MDMin: 11 16:46:50 -1675.310222 0.0101 MDMin: 12 16:46:51 -1675.310472 0.0086 MDMin: 13 16:46:53 -1675.310769 0.0073 MDMin: 14 16:46:54 -1675.311083 0.0084 MDMin: 15 16:46:56 -1675.311316 0.0113 MDMin: 16 16:46:57 -1675.311386 0.0052 MDMin: 17 16:46:59 -1675.311486 0.0053 MDMin: 18 16:47:00 -1675.311603 0.0045 MDMin: 19 16:47:01 -1675.311736 0.0046 MDMin: 20 16:47:02 -1675.311827 0.0057 MDMin: 21 16:47:04 -1675.311857 0.0040 MDMin: 22 16:47:06 -1675.311906 0.0033 MDMin: 23 16:47:07 -1675.311976 0.0029 MDMin: 24 16:47:08 -1675.312051 0.0032 MDMin: 25 16:47:09 -1675.312123 0.0031 MDMin: 26 16:47:10 -1675.312160 0.0041 MDMin: 27 16:47:11 -1675.312164 0.0029 MDMin: 28 16:47:13 -1675.312179 0.0021 MDMin: 29 16:47:13 -1675.312195 0.0019 MDMin: 30 16:47:15 -1675.312216 0.0024 MDMin: 31 16:47:17 -1675.312237 0.0019 MDMin: 32 16:47:19 -1675.312261 0.0017 MDMin: 33 16:47:20 -1675.312273 0.0020 MDMin: 34 16:47:22 -1675.312278 0.0015 MDMin: 35 16:47:24 -1675.312287 0.0019 MDMin: 36 16:47:26 -1675.312297 0.0015 MDMin: 37 16:47:27 -1675.312312 0.0012 MDMin: 38 16:47:28 -1675.312324 0.0017 MDMin: 39 16:47:29 -1675.312331 0.0014 MDMin: 40 16:47:30 -1675.312332 0.0013 MDMin: 41 16:47:31 -1675.312335 0.0012 MDMin: 42 16:47:32 -1675.312339 0.0013 MDMin: 43 16:47:34 -1675.312342 0.0012 MDMin: 44 16:47:35 -1675.312348 0.0013 MDMin: 45 16:47:37 -1675.312352 0.0012 MDMin: 46 16:47:38 -1675.312354 0.0010 Optimization terminated successfully. Current function value: 1675.310039 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6804055542586411 Migration Energy: 0.6495558381443516 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:47:42 -2898.059213 0.9750 MDMin: 1 16:47:44 -2898.133364 0.7993 MDMin: 2 16:47:45 -2898.263161 0.3797 MDMin: 3 16:47:47 -2898.324396 0.0921 MDMin: 4 16:47:48 -2898.338834 0.0775 MDMin: 5 16:47:49 -2898.343355 0.0319 MDMin: 6 16:47:51 -2898.345472 0.0250 MDMin: 7 16:47:53 -2898.347114 0.0187 MDMin: 8 16:47:55 -2898.348615 0.0155 MDMin: 9 16:47:55 -2898.349668 0.0143 MDMin: 10 16:47:57 -2898.350217 0.0178 MDMin: 11 16:47:58 -2898.350361 0.0116 MDMin: 12 16:48:00 -2898.350614 0.0093 MDMin: 13 16:48:02 -2898.350896 0.0077 MDMin: 14 16:48:03 -2898.351191 0.0094 MDMin: 15 16:48:05 -2898.351410 0.0108 MDMin: 16 16:48:07 -2898.351505 0.0058 MDMin: 17 16:48:09 -2898.351627 0.0054 MDMin: 18 16:48:11 -2898.351780 0.0053 MDMin: 19 16:48:13 -2898.351939 0.0053 MDMin: 20 16:48:14 -2898.352073 0.0064 MDMin: 21 16:48:15 -2898.352131 0.0039 MDMin: 22 16:48:17 -2898.352199 0.0037 MDMin: 23 16:48:19 -2898.352287 0.0038 MDMin: 24 16:48:21 -2898.352383 0.0032 MDMin: 25 16:48:23 -2898.352475 0.0048 MDMin: 26 16:48:24 -2898.352516 0.0027 MDMin: 27 16:48:26 -2898.352547 0.0030 MDMin: 28 16:48:28 -2898.352589 0.0025 MDMin: 29 16:48:29 -2898.352646 0.0022 MDMin: 30 16:48:31 -2898.352706 0.0026 MDMin: 31 16:48:33 -2898.352753 0.0040 MDMin: 32 16:48:35 -2898.352769 0.0020 MDMin: 33 16:48:37 -2898.352793 0.0018 MDMin: 34 16:48:39 -2898.352823 0.0021 MDMin: 35 16:48:41 -2898.352857 0.0018 MDMin: 36 16:48:41 -2898.352895 0.0015 MDMin: 37 16:48:42 -2898.352917 0.0032 MDMin: 38 16:48:42 -2898.352922 0.0018 MDMin: 39 16:48:42 -2898.352932 0.0013 MDMin: 40 16:48:43 -2898.352943 0.0016 MDMin: 41 16:48:45 -2898.352956 0.0014 MDMin: 42 16:48:47 -2898.352971 0.0012 MDMin: 43 16:48:47 -2898.352982 0.0016 MDMin: 44 16:48:49 -2898.352989 0.0014 MDMin: 45 16:48:50 -2898.352995 0.0012 MDMin: 46 16:48:53 -2898.353004 0.0013 MDMin: 47 16:48:54 -2898.353012 0.0012 MDMin: 48 16:48:56 -2898.353022 0.0010 Optimization terminated successfully. Current function value: 2898.350706 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6802695048500027 Migration Energy: 0.6490249677744941 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.650717364614593, 0.6808289078539929] [5, 0.6495558381443516, 0.6804055542586411] [6, 0.6490249677744941, 0.6802695048500027] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.650717364614593, 0.6495558381443516] Fitting Results: (array([0.64833719, 0.15233134]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6495558381443516, 0.6490249677744941] Fitting Results: (array([0.64829575, 0.15751099]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.650717364614593, 0.6495558381443516, 0.6490249677744941] Fitting Results: (array([0.64831896, 0.15364851]), array([9.30620708e-11]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6808289078539929, 0.6804055542586411] Fitting Results: (array([0.67996138, 0.05552178]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6804055542586411, 0.6802695048500027] Fitting Results: (array([0.68008262, 0.04036631]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6808289078539929, 0.6804055542586411, 0.6802695048500027] Fitting Results: (array([0.6800147 , 0.05166778]), array([7.96730121e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6482957502334813, 2.3212656283577715e-05] Vacancy Formation Energy: [0.6800826237941809, 6.791944098893943e-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" 0.6482957502334813 "source-unit" "eV" "source-std-uncert-value" 2.3212656283577715e-05 } "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" [ "fcc" ] } "host-a" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6800826237941809 "source-unit" "eV" "source-std-uncert-value" 6.791944098893943e-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" [ "fcc" ] } "host-a" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650807976723 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000000207595 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650807976723 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650807976723 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]