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 Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000 fcc [4.049999177455902] 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 16:48:45 -853.434032 1.2346 MDMin: 1 16:48:50 -853.563215 0.8747 MDMin: 2 16:48:57 -853.732309 0.3186 MDMin: 3 16:49:03 -853.797136 0.1444 MDMin: 4 16:49:11 -853.815749 0.0872 MDMin: 5 16:49:18 -853.822674 0.0656 MDMin: 6 16:49:28 -853.826670 0.0528 MDMin: 7 16:49:37 -853.829638 0.0424 MDMin: 8 16:49:44 -853.831909 0.0344 MDMin: 9 16:49:52 -853.833501 0.0286 MDMin: 10 16:49:59 -853.834746 0.0259 MDMin: 11 16:50:06 -853.835659 0.0223 MDMin: 12 16:50:12 -853.836533 0.0192 MDMin: 13 16:50:20 -853.837195 0.0163 MDMin: 14 16:50:28 -853.837520 0.0153 MDMin: 15 16:50:33 -853.837805 0.0141 MDMin: 16 16:50:39 -853.838157 0.0127 MDMin: 17 16:50:49 -853.838497 0.0112 MDMin: 18 16:50:56 -853.838703 0.0102 MDMin: 19 16:51:02 -853.838808 0.0097 MDMin: 20 16:51:10 -853.838971 0.0090 MDMin: 21 16:51:17 -853.839178 0.0080 MDMin: 22 16:51:23 -853.839389 0.0083 MDMin: 23 16:51:30 -853.839490 0.0083 MDMin: 24 16:51:36 -853.839521 0.0062 MDMin: 25 16:51:41 -853.839595 0.0058 MDMin: 26 16:51:47 -853.839685 0.0053 MDMin: 27 16:51:55 -853.839766 0.0056 MDMin: 28 16:52:02 -853.839814 0.0045 MDMin: 29 16:52:04 -853.839847 0.0043 MDMin: 30 16:52:05 -853.839893 0.0040 MDMin: 31 16:52:07 -853.839947 0.0036 MDMin: 32 16:52:08 -853.839998 0.0043 MDMin: 33 16:52:14 -853.840021 0.0031 MDMin: 34 16:52:21 -853.840039 0.0030 MDMin: 35 16:52:29 -853.840065 0.0028 MDMin: 36 16:52:35 -853.840097 0.0026 MDMin: 37 16:52:41 -853.840128 0.0032 MDMin: 38 16:52:49 -853.840143 0.0025 MDMin: 39 16:52:54 -853.840151 0.0021 MDMin: 40 16:52:57 -853.840164 0.0020 MDMin: 41 16:52:58 -853.840183 0.0018 MDMin: 42 16:52:59 -853.840205 0.0016 MDMin: 43 16:53:00 -853.840227 0.0021 MDMin: 44 16:53:02 -853.840238 0.0034 MDMin: 45 16:53:03 -853.840239 0.0021 MDMin: 46 16:53:08 -853.840244 0.0014 MDMin: 47 16:53:12 -853.840247 0.0012 MDMin: 48 16:53:14 -853.840252 0.0011 MDMin: 49 16:53:19 -853.840259 0.0010 MDMin: 50 16:53:23 -853.840267 0.0011 MDMin: 51 16:53:25 -853.840273 0.0020 MDMin: 52 16:53:31 -853.840275 0.0009 Optimization terminated successfully. Current function value: 853.839958 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6708319259869313 Migration Energy: 0.5042135849431588 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:53:57 -1671.566289 1.2382 MDMin: 1 16:54:02 -1671.696033 0.8765 MDMin: 2 16:54:07 -1671.865485 0.3187 MDMin: 3 16:54:11 -1671.930613 0.1446 MDMin: 4 16:54:14 -1671.949901 0.0918 MDMin: 5 16:54:17 -1671.956831 0.0647 MDMin: 6 16:54:25 -1671.960540 0.0516 MDMin: 7 16:54:30 -1671.963793 0.0419 MDMin: 8 16:54:35 -1671.966558 0.0321 MDMin: 9 16:54:37 -1671.968132 0.0272 MDMin: 10 16:54:42 -1671.969531 0.0240 MDMin: 11 16:54:47 -1671.970444 0.0214 MDMin: 12 16:54:51 -1671.971487 0.0181 MDMin: 13 16:54:56 -1671.972403 0.0154 MDMin: 14 16:55:02 -1671.972831 0.0140 MDMin: 15 16:55:07 -1671.973062 0.0133 MDMin: 16 16:55:13 -1671.973443 0.0122 MDMin: 17 16:55:17 -1671.973932 0.0107 MDMin: 18 16:55:21 -1671.974457 0.0102 MDMin: 19 16:55:27 -1671.974763 0.0137 MDMin: 20 16:55:33 -1671.974818 0.0079 MDMin: 21 16:55:37 -1671.974980 0.0075 MDMin: 22 16:55:41 -1671.975114 0.0070 MDMin: 23 16:55:46 -1671.975262 0.0066 MDMin: 24 16:55:48 -1671.975421 0.0061 MDMin: 25 16:55:53 -1671.975556 0.0057 MDMin: 26 16:55:58 -1671.975648 0.0054 MDMin: 27 16:56:04 -1671.975737 0.0051 MDMin: 28 16:56:07 -1671.975841 0.0048 MDMin: 29 16:56:12 -1671.975948 0.0047 MDMin: 30 16:56:16 -1671.976029 0.0044 MDMin: 31 16:56:17 -1671.976084 0.0040 MDMin: 32 16:56:18 -1671.976145 0.0038 MDMin: 33 16:56:19 -1671.976219 0.0035 MDMin: 34 16:56:20 -1671.976291 0.0036 MDMin: 35 16:56:21 -1671.976339 0.0036 MDMin: 36 16:56:23 -1671.976371 0.0030 MDMin: 37 16:56:25 -1671.976414 0.0028 MDMin: 38 16:56:28 -1671.976465 0.0026 MDMin: 39 16:56:31 -1671.976516 0.0032 MDMin: 40 16:56:33 -1671.976545 0.0028 MDMin: 41 16:56:36 -1671.976564 0.0022 MDMin: 42 16:56:38 -1671.976591 0.0021 MDMin: 43 16:56:40 -1671.976627 0.0020 MDMin: 44 16:56:43 -1671.976665 0.0025 MDMin: 45 16:56:46 -1671.976687 0.0027 MDMin: 46 16:56:48 -1671.976696 0.0017 MDMin: 47 16:56:51 -1671.976713 0.0016 MDMin: 48 16:56:54 -1671.976737 0.0015 MDMin: 49 16:56:58 -1671.976765 0.0015 MDMin: 50 16:57:00 -1671.976792 0.0024 MDMin: 51 16:57:04 -1671.976801 0.0017 MDMin: 52 16:57:06 -1671.976805 0.0012 MDMin: 53 16:57:09 -1671.976814 0.0012 MDMin: 54 16:57:12 -1671.976827 0.0011 MDMin: 55 16:57:16 -1671.976842 0.0011 MDMin: 56 16:57:19 -1671.976856 0.0019 MDMin: 57 16:57:23 -1671.976861 0.0011 MDMin: 58 16:57:25 -1671.976865 0.0009 Optimization terminated successfully. Current function value: 1671.976595 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6697882639202817 Migration Energy: 0.5006235766350073 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:57:36 -2892.058286 1.2394 MDMin: 1 16:57:40 -2892.188239 0.8770 MDMin: 2 16:57:41 -2892.357844 0.3187 MDMin: 3 16:57:43 -2892.422991 0.1447 MDMin: 4 16:57:44 -2892.442224 0.0917 MDMin: 5 16:57:46 -2892.449124 0.0647 MDMin: 6 16:57:49 -2892.452924 0.0519 MDMin: 7 16:57:50 -2892.456254 0.0416 MDMin: 8 16:57:51 -2892.459066 0.0322 MDMin: 9 16:57:54 -2892.460676 0.0260 MDMin: 10 16:57:56 -2892.462161 0.0240 MDMin: 11 16:57:59 -2892.463119 0.0213 MDMin: 12 16:58:01 -2892.464224 0.0181 MDMin: 13 16:58:03 -2892.465206 0.0159 MDMin: 14 16:58:06 -2892.465671 0.0140 MDMin: 15 16:58:09 -2892.465914 0.0133 MDMin: 16 16:58:12 -2892.466325 0.0123 MDMin: 17 16:58:13 -2892.466864 0.0108 MDMin: 18 16:58:14 -2892.467458 0.0101 MDMin: 19 16:58:16 -2892.467854 0.0192 MDMin: 20 16:58:17 -2892.467930 0.0079 MDMin: 21 16:58:18 -2892.468141 0.0074 MDMin: 22 16:58:20 -2892.468330 0.0070 MDMin: 23 16:58:21 -2892.468502 0.0065 MDMin: 24 16:58:22 -2892.468666 0.0063 MDMin: 25 16:58:24 -2892.468820 0.0058 MDMin: 26 16:58:25 -2892.468961 0.0057 MDMin: 27 16:58:28 -2892.469088 0.0054 MDMin: 28 16:58:29 -2892.469208 0.0049 MDMin: 29 16:58:32 -2892.469322 0.0051 MDMin: 30 16:58:33 -2892.469429 0.0044 MDMin: 31 16:58:35 -2892.469526 0.0048 MDMin: 32 16:58:36 -2892.469615 0.0039 MDMin: 33 16:58:38 -2892.469699 0.0043 MDMin: 34 16:58:39 -2892.469780 0.0035 MDMin: 35 16:58:40 -2892.469855 0.0041 MDMin: 36 16:58:41 -2892.469923 0.0032 MDMin: 37 16:58:42 -2892.469986 0.0036 MDMin: 38 16:58:44 -2892.470045 0.0029 MDMin: 39 16:58:45 -2892.470103 0.0034 MDMin: 40 16:58:46 -2892.470156 0.0027 MDMin: 41 16:58:47 -2892.470204 0.0031 MDMin: 42 16:58:49 -2892.470249 0.0025 MDMin: 43 16:58:50 -2892.470292 0.0028 MDMin: 44 16:58:51 -2892.470333 0.0023 MDMin: 45 16:58:52 -2892.470372 0.0027 MDMin: 46 16:58:53 -2892.470405 0.0022 MDMin: 47 16:58:54 -2892.470438 0.0024 MDMin: 48 16:58:55 -2892.470469 0.0020 MDMin: 49 16:58:57 -2892.470499 0.0023 MDMin: 50 16:58:58 -2892.470526 0.0020 MDMin: 51 16:58:59 -2892.470551 0.0021 MDMin: 52 16:59:00 -2892.470574 0.0018 MDMin: 53 16:59:01 -2892.470597 0.0019 MDMin: 54 16:59:03 -2892.470619 0.0017 MDMin: 55 16:59:04 -2892.470639 0.0018 MDMin: 56 16:59:05 -2892.470657 0.0016 MDMin: 57 16:59:06 -2892.470674 0.0016 MDMin: 58 16:59:07 -2892.470691 0.0015 MDMin: 59 16:59:08 -2892.470708 0.0016 MDMin: 60 16:59:10 -2892.470722 0.0015 MDMin: 61 16:59:11 -2892.470735 0.0014 MDMin: 62 16:59:12 -2892.470748 0.0013 MDMin: 63 16:59:13 -2892.470761 0.0013 MDMin: 64 16:59:14 -2892.470773 0.0013 MDMin: 65 16:59:16 -2892.470784 0.0012 MDMin: 66 16:59:17 -2892.470794 0.0012 MDMin: 67 16:59:18 -2892.470803 0.0011 MDMin: 68 16:59:19 -2892.470813 0.0011 MDMin: 69 16:59:20 -2892.470822 0.0011 MDMin: 70 16:59:22 -2892.470830 0.0011 MDMin: 71 16:59:23 -2892.470838 0.0009 Optimization terminated successfully. Current function value: 2892.470601 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6695302683306181 Migration Energy: 0.49888105595755405 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5042135849431588, 0.6708319259869313] [5, 0.5006235766350073, 0.6697882639202817] [6, 0.49888105595755405, 0.6695302683306181] [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: [0.5042135849431588, 0.5006235766350073] Fitting Results: (array([0.49685701, 0.47082076]), 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: [0.5006235766350073, 0.49888105595755405] Fitting Results: (array([0.49648748, 0.51701163]), 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: [0.5042135849431588, 0.5006235766350073, 0.49888105595755405] Fitting Results: (array([0.49669449, 0.482567 ]), array([7.40089731e-09]), 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: [0.6708319259869313, 0.6697882639202817] Fitting Results: (array([0.66869327, 0.13687371]), 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: [0.6697882639202817, 0.6695302683306181] Fitting Results: (array([0.66917588, 0.07654814]), 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: [0.6708319259869313, 0.6697882639202817, 0.6695302683306181] Fitting Results: (array([0.66890553, 0.12153305]), array([1.26233617e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.496487483598415, 0.00020700492301589657] Vacancy Formation Energy: [0.6691758787843769, 0.000270349766113398] 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" 0.496487483598415 "source-unit" "eV" "source-std-uncert-value" 0.00020700492301589657 } "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" 4.049999177455902 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999177455902 "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" 0.6691758787843769 "source-unit" "eV" "source-std-uncert-value" 0.000270349766113398 } "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" 4.049999177455902 "source-unit" "angstrom" } "host-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "host-c" { "source-value" 4.049999177455902 "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" -13.412000056728612 "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" 4.049999177455902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049999177455902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049999177455902 "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" ] } } ]