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_ShimKoKim_2013_AlVH__MO_344724145339_002 fcc [4.044650822877884] 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 16:45:13 -855.180488 0.9715 MDMin: 1 16:45:13 -855.254163 0.7968 MDMin: 2 16:45:14 -855.383283 0.3792 MDMin: 3 16:45:14 -855.444338 0.0924 MDMin: 4 16:45:15 -855.458817 0.0770 MDMin: 5 16:45:16 -855.463239 0.0324 MDMin: 6 16:45:17 -855.465255 0.0252 MDMin: 7 16:45:18 -855.466760 0.0191 MDMin: 8 16:45:19 -855.468128 0.0149 MDMin: 9 16:45:19 -855.469013 0.0124 MDMin: 10 16:45:20 -855.469444 0.0133 MDMin: 11 16:45:22 -855.469607 0.0097 MDMin: 12 16:45:24 -855.469803 0.0079 MDMin: 13 16:45:25 -855.470002 0.0068 MDMin: 14 16:45:26 -855.470206 0.0065 MDMin: 15 16:45:27 -855.470352 0.0097 MDMin: 16 16:45:28 -855.470387 0.0049 MDMin: 17 16:45:29 -855.470445 0.0050 MDMin: 18 16:45:30 -855.470506 0.0040 MDMin: 19 16:45:33 -855.470578 0.0037 MDMin: 20 16:45:34 -855.470626 0.0053 MDMin: 21 16:45:36 -855.470637 0.0027 MDMin: 22 16:45:38 -855.470658 0.0025 MDMin: 23 16:45:39 -855.470681 0.0030 MDMin: 24 16:45:40 -855.470700 0.0024 MDMin: 25 16:45:41 -855.470713 0.0025 MDMin: 26 16:45:42 -855.470719 0.0019 MDMin: 27 16:45:43 -855.470728 0.0017 MDMin: 28 16:45:44 -855.470739 0.0022 MDMin: 29 16:45:46 -855.470748 0.0017 MDMin: 30 16:45:48 -855.470759 0.0014 MDMin: 31 16:45:50 -855.470763 0.0015 MDMin: 32 16:45:52 -855.470764 0.0010 MDMin: 33 16:45:54 -855.470767 0.0010 Optimization terminated successfully. Current function value: 855.468510 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6808289143265256 Migration Energy: 0.6506615717396471 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:46:00 -1675.019174 0.9748 MDMin: 1 16:46:02 -1675.093303 0.7993 MDMin: 2 16:46:04 -1675.223075 0.3797 MDMin: 3 16:46:05 -1675.284332 0.0921 MDMin: 4 16:46:08 -1675.298796 0.0775 MDMin: 5 16:46:08 -1675.303331 0.0319 MDMin: 6 16:46:11 -1675.305449 0.0249 MDMin: 7 16:46:14 -1675.307081 0.0187 MDMin: 8 16:46:15 -1675.308549 0.0152 MDMin: 9 16:46:18 -1675.309540 0.0136 MDMin: 10 16:46:20 -1675.310082 0.0140 MDMin: 11 16:46:21 -1675.310311 0.0098 MDMin: 12 16:46:23 -1675.310572 0.0084 MDMin: 13 16:46:25 -1675.310872 0.0072 MDMin: 14 16:46:27 -1675.311187 0.0079 MDMin: 15 16:46:29 -1675.311432 0.0098 MDMin: 16 16:46:32 -1675.311510 0.0051 MDMin: 17 16:46:33 -1675.311585 0.0049 MDMin: 18 16:46:35 -1675.311680 0.0042 MDMin: 19 16:46:38 -1675.311797 0.0039 MDMin: 20 16:46:42 -1675.311907 0.0047 MDMin: 21 16:46:44 -1675.311964 0.0053 MDMin: 22 16:46:46 -1675.311983 0.0030 MDMin: 23 16:46:48 -1675.312022 0.0028 MDMin: 24 16:46:50 -1675.312068 0.0031 MDMin: 25 16:46:53 -1675.312115 0.0029 MDMin: 26 16:46:55 -1675.312152 0.0036 MDMin: 27 16:46:58 -1675.312166 0.0021 MDMin: 28 16:47:01 -1675.312186 0.0025 MDMin: 29 16:47:03 -1675.312209 0.0021 MDMin: 30 16:47:05 -1675.312241 0.0017 MDMin: 31 16:47:06 -1675.312269 0.0021 MDMin: 32 16:47:07 -1675.312289 0.0029 MDMin: 33 16:47:09 -1675.312292 0.0017 MDMin: 34 16:47:12 -1675.312300 0.0014 MDMin: 35 16:47:14 -1675.312307 0.0017 MDMin: 36 16:47:17 -1675.312314 0.0014 MDMin: 37 16:47:19 -1675.312324 0.0012 MDMin: 38 16:47:21 -1675.312329 0.0015 MDMin: 39 16:47:23 -1675.312332 0.0014 MDMin: 40 16:47:24 -1675.312335 0.0012 MDMin: 41 16:47:26 -1675.312341 0.0013 MDMin: 42 16:47:27 -1675.312345 0.0012 MDMin: 43 16:47:28 -1675.312352 0.0013 MDMin: 44 16:47:31 -1675.312354 0.0010 MDMin: 45 16:47:32 -1675.312355 0.0010 Optimization terminated successfully. Current function value: 1675.310099 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6804055622023952 Migration Energy: 0.6494951697463875 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:47:41 -2898.059213 0.9750 MDMin: 1 16:47:44 -2898.133364 0.7993 MDMin: 2 16:47:47 -2898.263159 0.3797 MDMin: 3 16:47:50 -2898.324392 0.0921 MDMin: 4 16:47:53 -2898.338835 0.0775 MDMin: 5 16:47:55 -2898.343355 0.0319 MDMin: 6 16:47:58 -2898.345471 0.0250 MDMin: 7 16:48:00 -2898.347115 0.0187 MDMin: 8 16:48:03 -2898.348618 0.0151 MDMin: 9 16:48:06 -2898.349679 0.0137 MDMin: 10 16:48:09 -2898.350239 0.0158 MDMin: 11 16:48:11 -2898.350464 0.0105 MDMin: 12 16:48:13 -2898.350737 0.0089 MDMin: 13 16:48:15 -2898.351037 0.0075 MDMin: 14 16:48:17 -2898.351360 0.0085 MDMin: 15 16:48:19 -2898.351626 0.0112 MDMin: 16 16:48:21 -2898.351731 0.0070 MDMin: 17 16:48:22 -2898.351811 0.0048 MDMin: 18 16:48:24 -2898.351921 0.0048 MDMin: 19 16:48:26 -2898.352054 0.0041 MDMin: 20 16:48:28 -2898.352204 0.0044 MDMin: 21 16:48:28 -2898.352309 0.0067 MDMin: 22 16:48:31 -2898.352342 0.0032 MDMin: 23 16:48:34 -2898.352401 0.0034 MDMin: 24 16:48:35 -2898.352474 0.0029 MDMin: 25 16:48:38 -2898.352565 0.0025 MDMin: 26 16:48:40 -2898.352651 0.0042 MDMin: 27 16:48:40 -2898.352692 0.0038 MDMin: 28 16:48:43 -2898.352700 0.0025 MDMin: 29 16:48:44 -2898.352723 0.0020 MDMin: 30 16:48:46 -2898.352750 0.0024 MDMin: 31 16:48:48 -2898.352783 0.0020 MDMin: 32 16:48:52 -2898.352822 0.0016 MDMin: 33 16:48:53 -2898.352850 0.0026 MDMin: 34 16:48:55 -2898.352865 0.0019 MDMin: 35 16:48:56 -2898.352879 0.0016 MDMin: 36 16:48:58 -2898.352900 0.0014 MDMin: 37 16:48:59 -2898.352921 0.0018 MDMin: 38 16:49:01 -2898.352942 0.0015 MDMin: 39 16:49:03 -2898.352954 0.0015 MDMin: 40 16:49:06 -2898.352960 0.0015 MDMin: 41 16:49:08 -2898.352968 0.0013 MDMin: 42 16:49:11 -2898.352981 0.0015 MDMin: 43 16:49:12 -2898.352994 0.0014 MDMin: 44 16:49:15 -2898.353009 0.0014 MDMin: 45 16:49:17 -2898.353016 0.0013 MDMin: 46 16:49:19 -2898.353018 0.0011 MDMin: 47 16:49:22 -2898.353023 0.0010 Optimization terminated successfully. Current function value: 2898.350767 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6802695147889608 Migration Energy: 0.6489632528196125 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6506615717396471, 0.6808289143265256] [5, 0.6494951697463875, 0.6804055622023952] [6, 0.6489632528196125, 0.6802695147889608] [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: [0.6506615717396471, 0.6494951697463875] Fitting Results: (array([0.6482714 , 0.15297075]), 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: [0.6494951697463875, 0.6489632528196125] Fitting Results: (array([0.6482326 , 0.15782151]), 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: [0.6506615717396471, 0.6494951697463875, 0.6489632528196125] Fitting Results: (array([0.64825434, 0.15420429]), array([8.16188315e-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: [0.6808289143265256, 0.6804055622023952] Fitting Results: (array([0.67996139, 0.05552159]), 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: [0.6804055622023952, 0.6802695147889608] Fitting Results: (array([0.68008264, 0.04036572]), 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: [0.6808289143265256, 0.6804055622023952, 0.6802695147889608] Fitting Results: (array([0.68001472, 0.05166748]), array([7.96772076e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6482325977004164, 2.1738705099250133e-05] Vacancy Formation Energy: [0.6800826364738036, 6.792122927579136e-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" 0.6482325977004164 "source-unit" "eV" "source-std-uncert-value" 2.1738705099250133e-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" 4.044650822877884 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650822877884 "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" 0.6800826364738036 "source-unit" "eV" "source-std-uncert-value" 6.792122927579136e-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" 4.044650822877884 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650822877884 "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" -13.439999999999781 "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" 4.044650822877884 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650822877884 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650822877884 "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" ] } } ]