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_KimKimJung_2016_AlTi__MO_618133763375_002 fcc [4.044650778174401] 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 16:41:01 -855.180488 0.9715 MDMin: 1 16:41:02 -855.254163 0.7968 MDMin: 2 16:41:02 -855.383281 0.3792 MDMin: 3 16:41:03 -855.444333 0.0924 MDMin: 4 16:41:04 -855.458820 0.0770 MDMin: 5 16:41:04 -855.463240 0.0326 MDMin: 6 16:41:05 -855.465254 0.0252 MDMin: 7 16:41:05 -855.466752 0.0192 MDMin: 8 16:41:06 -855.468101 0.0166 MDMin: 9 16:41:07 -855.468924 0.0425 MDMin: 10 16:41:08 -855.469094 0.0156 MDMin: 11 16:41:08 -855.469379 0.0123 MDMin: 12 16:41:09 -855.469609 0.0090 MDMin: 13 16:41:10 -855.469790 0.0082 MDMin: 14 16:41:10 -855.469927 0.0073 MDMin: 15 16:41:11 -855.470050 0.0066 MDMin: 16 16:41:12 -855.470162 0.0065 MDMin: 17 16:41:13 -855.470258 0.0057 MDMin: 18 16:41:13 -855.470339 0.0051 MDMin: 19 16:41:14 -855.470402 0.0051 MDMin: 20 16:41:14 -855.470453 0.0045 MDMin: 21 16:41:15 -855.470508 0.0040 MDMin: 22 16:41:15 -855.470554 0.0041 MDMin: 23 16:41:16 -855.470586 0.0035 MDMin: 24 16:41:16 -855.470613 0.0032 MDMin: 25 16:41:18 -855.470638 0.0033 MDMin: 26 16:41:19 -855.470660 0.0028 MDMin: 27 16:41:20 -855.470683 0.0025 MDMin: 28 16:41:21 -855.470697 0.0027 MDMin: 29 16:41:21 -855.470706 0.0022 MDMin: 30 16:41:22 -855.470718 0.0024 MDMin: 31 16:41:23 -855.470728 0.0020 MDMin: 32 16:41:24 -855.470739 0.0017 MDMin: 33 16:41:25 -855.470745 0.0020 MDMin: 34 16:41:26 -855.470749 0.0016 MDMin: 35 16:41:26 -855.470754 0.0018 MDMin: 36 16:41:27 -855.470759 0.0015 MDMin: 37 16:41:27 -855.470765 0.0012 MDMin: 38 16:41:29 -855.470768 0.0016 MDMin: 39 16:41:29 -855.470770 0.0011 MDMin: 40 16:41:30 -855.470771 0.0014 MDMin: 41 16:41:31 -855.470774 0.0012 MDMin: 42 16:41:32 -855.470777 0.0013 MDMin: 43 16:41:33 -855.470780 0.0012 MDMin: 44 16:41:33 -855.470783 0.0011 MDMin: 45 16:41:34 -855.470784 0.0009 Optimization terminated successfully. Current function value: 855.468506 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6808288785144896 Migration Energy: 0.6506650461574282 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:41:37 -1675.019174 0.9748 MDMin: 1 16:41:38 -1675.093303 0.7993 MDMin: 2 16:41:40 -1675.223074 0.3797 MDMin: 3 16:41:41 -1675.284328 0.0921 MDMin: 4 16:41:42 -1675.298798 0.0775 MDMin: 5 16:41:43 -1675.303333 0.0320 MDMin: 6 16:41:44 -1675.305449 0.0249 MDMin: 7 16:41:45 -1675.307071 0.0187 MDMin: 8 16:41:46 -1675.308518 0.0189 MDMin: 9 16:41:47 -1675.309408 0.0460 MDMin: 10 16:41:48 -1675.309607 0.0158 MDMin: 11 16:41:50 -1675.309962 0.0119 MDMin: 12 16:41:50 -1675.310289 0.0108 MDMin: 13 16:41:51 -1675.310566 0.0112 MDMin: 14 16:41:52 -1675.310756 0.0080 MDMin: 15 16:41:53 -1675.310908 0.0073 MDMin: 16 16:41:54 -1675.311066 0.0063 MDMin: 17 16:41:54 -1675.311240 0.0061 MDMin: 18 16:41:55 -1675.311386 0.0060 MDMin: 19 16:41:56 -1675.311477 0.0051 MDMin: 20 16:41:57 -1675.311559 0.0046 MDMin: 21 16:41:58 -1675.311652 0.0047 MDMin: 22 16:41:58 -1675.311745 0.0041 MDMin: 23 16:41:59 -1675.311832 0.0040 MDMin: 24 16:42:00 -1675.311884 0.0034 MDMin: 25 16:42:01 -1675.311926 0.0037 MDMin: 26 16:42:01 -1675.311973 0.0031 MDMin: 27 16:42:01 -1675.312031 0.0027 MDMin: 28 16:42:02 -1675.312081 0.0032 MDMin: 29 16:42:02 -1675.312110 0.0025 MDMin: 30 16:42:03 -1675.312130 0.0023 MDMin: 31 16:42:04 -1675.312155 0.0026 MDMin: 32 16:42:04 -1675.312183 0.0022 MDMin: 33 16:42:05 -1675.312218 0.0018 MDMin: 34 16:42:06 -1675.312239 0.0025 MDMin: 35 16:42:06 -1675.312247 0.0021 MDMin: 36 16:42:07 -1675.312258 0.0017 MDMin: 37 16:42:08 -1675.312276 0.0015 MDMin: 38 16:42:08 -1675.312292 0.0019 MDMin: 39 16:42:09 -1675.312309 0.0016 MDMin: 40 16:42:09 -1675.312318 0.0015 MDMin: 41 16:42:10 -1675.312319 0.0013 MDMin: 42 16:42:12 -1675.312323 0.0015 MDMin: 43 16:42:13 -1675.312327 0.0013 MDMin: 44 16:42:14 -1675.312333 0.0014 MDMin: 45 16:42:14 -1675.312339 0.0013 MDMin: 46 16:42:15 -1675.312346 0.0009 Optimization terminated successfully. Current function value: 1675.310072 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6804055351919942 Migration Energy: 0.6495230189484573 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:42:18 -2898.059213 0.9750 MDMin: 1 16:42:19 -2898.133364 0.7993 MDMin: 2 16:42:20 -2898.263157 0.3797 MDMin: 3 16:42:21 -2898.324388 0.0921 MDMin: 4 16:42:22 -2898.338837 0.0775 MDMin: 5 16:42:23 -2898.343357 0.0320 MDMin: 6 16:42:25 -2898.345471 0.0250 MDMin: 7 16:42:25 -2898.347106 0.0188 MDMin: 8 16:42:26 -2898.348587 0.0189 MDMin: 9 16:42:27 -2898.349530 0.0478 MDMin: 10 16:42:28 -2898.349735 0.0150 MDMin: 11 16:42:29 -2898.350103 0.0116 MDMin: 12 16:42:30 -2898.350461 0.0113 MDMin: 13 16:42:31 -2898.350765 0.0132 MDMin: 14 16:42:32 -2898.350961 0.0088 MDMin: 15 16:42:32 -2898.351117 0.0072 MDMin: 16 16:42:33 -2898.351293 0.0064 MDMin: 17 16:42:34 -2898.351495 0.0062 MDMin: 18 16:42:35 -2898.351671 0.0068 MDMin: 19 16:42:36 -2898.351778 0.0054 MDMin: 20 16:42:37 -2898.351866 0.0047 MDMin: 21 16:42:38 -2898.351971 0.0047 MDMin: 22 16:42:39 -2898.352088 0.0041 MDMin: 23 16:42:40 -2898.352207 0.0041 MDMin: 24 16:42:41 -2898.352282 0.0043 MDMin: 25 16:42:42 -2898.352324 0.0033 MDMin: 26 16:42:43 -2898.352386 0.0031 MDMin: 27 16:42:44 -2898.352460 0.0033 MDMin: 28 16:42:45 -2898.352539 0.0031 MDMin: 29 16:42:46 -2898.352604 0.0030 MDMin: 30 16:42:47 -2898.352629 0.0023 MDMin: 31 16:42:48 -2898.352661 0.0027 MDMin: 32 16:42:48 -2898.352703 0.0022 MDMin: 33 16:42:49 -2898.352755 0.0019 MDMin: 34 16:42:50 -2898.352802 0.0028 MDMin: 35 16:42:51 -2898.352827 0.0018 MDMin: 36 16:42:52 -2898.352835 0.0020 MDMin: 37 16:42:53 -2898.352851 0.0017 MDMin: 38 16:42:54 -2898.352875 0.0019 MDMin: 39 16:42:55 -2898.352899 0.0017 MDMin: 40 16:42:55 -2898.352925 0.0014 MDMin: 41 16:42:56 -2898.352936 0.0017 MDMin: 42 16:42:57 -2898.352943 0.0013 MDMin: 43 16:42:58 -2898.352953 0.0016 MDMin: 44 16:42:59 -2898.352967 0.0014 MDMin: 45 16:43:00 -2898.352984 0.0015 MDMin: 46 16:43:01 -2898.353000 0.0014 MDMin: 47 16:43:02 -2898.353018 0.0019 MDMin: 48 16:43:03 -2898.353025 0.0011 MDMin: 49 16:43:04 -2898.353026 0.0010 MDMin: 50 16:43:05 -2898.353029 0.0009 Optimization terminated successfully. Current function value: 2898.350755 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6802694904799864 Migration Energy: 0.6489760010567807 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6506650461574282, 0.6808288785144896] [5, 0.6495230189484573, 0.6804055351919942] [6, 0.6489760010567807, 0.6802694904799864] [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: [0.6506650461574282, 0.6495230189484573] Fitting Results: (array([0.64832483, 0.14977406]), 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: [0.6495230189484573, 0.6489760010567807] Fitting Results: (array([0.6482246 , 0.16230201]), 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: [0.6506650461574282, 0.6495230189484573, 0.6489760010567807] Fitting Results: (array([0.64828075, 0.15295989]), array([5.44417742e-10]), 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: [0.6808288785144896, 0.6804055351919942] Fitting Results: (array([0.67996137, 0.05552044]), 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: [0.6804055351919942, 0.6802694904799864] Fitting Results: (array([0.68008262, 0.04036491]), 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: [0.6808288785144896, 0.6804055351919942, 0.6802694904799864] Fitting Results: (array([0.6800147 , 0.05166642]), array([7.96734983e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6482246028539281, 5.614416403210143e-05] Vacancy Formation Energy: [0.6800826158755802, 6.791964824048868e-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" 0.6482246028539281 "source-unit" "eV" "source-std-uncert-value" 5.614416403210143e-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" 4.044650778174401 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650778174401 "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" 0.6800826158755802 "source-unit" "eV" "source-std-uncert-value" 6.791964824048868e-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" 4.044650778174401 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650778174401 "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" -13.440000000504114 "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" 4.044650778174401 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650778174401 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650778174401 "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" ] } } ]