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 EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002 fcc [4.032082748413087] 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 16:31:40 -854.799231 1.6207 MDMin: 1 16:31:40 -854.991299 1.2782 MDMin: 2 16:31:41 -855.296598 0.5328 MDMin: 3 16:31:41 -855.417585 0.1620 MDMin: 4 16:31:42 -855.447078 0.1226 MDMin: 5 16:31:43 -855.463249 0.0938 MDMin: 6 16:31:44 -855.473192 0.0781 MDMin: 7 16:31:45 -855.478270 0.0673 MDMin: 8 16:31:47 -855.482351 0.0543 MDMin: 9 16:31:48 -855.484325 0.0513 MDMin: 10 16:31:48 -855.485944 0.0472 MDMin: 11 16:31:48 -855.487241 0.0608 MDMin: 12 16:31:49 -855.488062 0.0432 MDMin: 13 16:31:50 -855.488682 0.0256 MDMin: 14 16:31:51 -855.489338 0.0226 MDMin: 15 16:31:52 -855.490025 0.0201 MDMin: 16 16:31:53 -855.490639 0.0265 MDMin: 17 16:31:55 -855.491031 0.0231 MDMin: 18 16:31:55 -855.491264 0.0143 MDMin: 19 16:31:57 -855.491528 0.0130 MDMin: 20 16:31:58 -855.491826 0.0117 MDMin: 21 16:31:59 -855.492114 0.0105 MDMin: 22 16:32:00 -855.492348 0.0138 MDMin: 23 16:32:02 -855.492435 0.0082 MDMin: 24 16:32:02 -855.492534 0.0076 MDMin: 25 16:32:03 -855.492646 0.0068 MDMin: 26 16:32:05 -855.492781 0.0061 MDMin: 27 16:32:06 -855.492892 0.0057 MDMin: 28 16:32:06 -855.492962 0.0057 MDMin: 29 16:32:07 -855.492982 0.0045 MDMin: 30 16:32:08 -855.493014 0.0043 MDMin: 31 16:32:09 -855.493059 0.0038 MDMin: 32 16:32:10 -855.493101 0.0035 MDMin: 33 16:32:10 -855.493149 0.0035 MDMin: 34 16:32:11 -855.493176 0.0035 MDMin: 35 16:32:13 -855.493186 0.0025 MDMin: 36 16:32:14 -855.493201 0.0030 MDMin: 37 16:32:15 -855.493218 0.0025 MDMin: 38 16:32:16 -855.493241 0.0021 MDMin: 39 16:32:17 -855.493262 0.0039 MDMin: 40 16:32:17 -855.493276 0.0048 MDMin: 41 16:32:18 -855.493280 0.0015 MDMin: 42 16:32:19 -855.493287 0.0013 MDMin: 43 16:32:20 -855.493296 0.0012 MDMin: 44 16:32:21 -855.493306 0.0014 MDMin: 45 16:32:21 -855.493315 0.0025 MDMin: 46 16:32:22 -855.493320 0.0018 MDMin: 47 16:32:23 -855.493324 0.0009 Optimization terminated successfully. Current function value: 855.487913 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6950915583968253 Migration Energy: 0.6169952261940352 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:32:26 -1674.638800 1.6220 MDMin: 1 16:32:28 -1674.831205 1.2790 MDMin: 2 16:32:29 -1675.136926 0.5326 MDMin: 3 16:32:30 -1675.258145 0.1627 MDMin: 4 16:32:31 -1675.287861 0.1231 MDMin: 5 16:32:31 -1675.304281 0.0945 MDMin: 6 16:32:32 -1675.314569 0.0788 MDMin: 7 16:32:33 -1675.320012 0.0723 MDMin: 8 16:32:34 -1675.324145 0.0582 MDMin: 9 16:32:36 -1675.326253 0.0525 MDMin: 10 16:32:37 -1675.327978 0.0463 MDMin: 11 16:32:38 -1675.329434 0.0597 MDMin: 12 16:32:38 -1675.330421 0.0489 MDMin: 13 16:32:40 -1675.331128 0.0260 MDMin: 14 16:32:41 -1675.331855 0.0232 MDMin: 15 16:32:43 -1675.332635 0.0205 MDMin: 16 16:32:44 -1675.333375 0.0258 MDMin: 17 16:32:45 -1675.333913 0.0274 MDMin: 18 16:32:46 -1675.334230 0.0151 MDMin: 19 16:32:47 -1675.334553 0.0135 MDMin: 20 16:32:47 -1675.334925 0.0124 MDMin: 21 16:32:48 -1675.335314 0.0111 MDMin: 22 16:32:48 -1675.335644 0.0151 MDMin: 23 16:32:50 -1675.335820 0.0100 MDMin: 24 16:32:50 -1675.335944 0.0081 MDMin: 25 16:32:52 -1675.336099 0.0075 MDMin: 26 16:32:52 -1675.336283 0.0068 MDMin: 27 16:32:53 -1675.336477 0.0063 MDMin: 28 16:32:54 -1675.336640 0.0092 MDMin: 29 16:32:54 -1675.336705 0.0052 MDMin: 30 16:32:55 -1675.336754 0.0045 MDMin: 31 16:32:56 -1675.336821 0.0042 MDMin: 32 16:32:57 -1675.336902 0.0038 MDMin: 33 16:32:57 -1675.336992 0.0034 MDMin: 34 16:32:58 -1675.337080 0.0042 MDMin: 35 16:32:59 -1675.337132 0.0063 MDMin: 36 16:33:00 -1675.337140 0.0035 MDMin: 37 16:33:01 -1675.337160 0.0024 MDMin: 38 16:33:02 -1675.337185 0.0022 MDMin: 39 16:33:03 -1675.337217 0.0020 MDMin: 40 16:33:04 -1675.337253 0.0019 MDMin: 41 16:33:05 -1675.337291 0.0024 MDMin: 42 16:33:05 -1675.337314 0.0032 MDMin: 43 16:33:06 -1675.337320 0.0016 MDMin: 44 16:33:07 -1675.337331 0.0013 MDMin: 45 16:33:08 -1675.337346 0.0012 MDMin: 46 16:33:08 -1675.337363 0.0012 MDMin: 47 16:33:09 -1675.337381 0.0012 MDMin: 48 16:33:10 -1675.337396 0.0017 MDMin: 49 16:33:11 -1675.337403 0.0009 Optimization terminated successfully. Current function value: 1675.332032 Iterations: 15 Function evaluations: 30 Formation Energy: 0.694141144748528 Migration Energy: 0.6138275672099098 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:33:13 -2897.677904 1.6239 MDMin: 1 16:33:14 -2897.870730 1.2803 MDMin: 2 16:33:15 -2898.176944 0.5327 MDMin: 3 16:33:16 -2898.298209 0.1629 MDMin: 4 16:33:17 -2898.327935 0.1233 MDMin: 5 16:33:19 -2898.344426 0.0946 MDMin: 6 16:33:19 -2898.354824 0.0787 MDMin: 7 16:33:20 -2898.360344 0.0730 MDMin: 8 16:33:21 -2898.364545 0.0590 MDMin: 9 16:33:22 -2898.366692 0.0526 MDMin: 10 16:33:23 -2898.368456 0.0462 MDMin: 11 16:33:24 -2898.369964 0.0599 MDMin: 12 16:33:24 -2898.371004 0.0506 MDMin: 13 16:33:25 -2898.371740 0.0260 MDMin: 14 16:33:26 -2898.372494 0.0233 MDMin: 15 16:33:27 -2898.373307 0.0206 MDMin: 16 16:33:28 -2898.374092 0.0257 MDMin: 17 16:33:29 -2898.374682 0.0283 MDMin: 18 16:33:30 -2898.375033 0.0154 MDMin: 19 16:33:31 -2898.375380 0.0136 MDMin: 20 16:33:32 -2898.375779 0.0125 MDMin: 21 16:33:33 -2898.376203 0.0113 MDMin: 22 16:33:34 -2898.376578 0.0150 MDMin: 23 16:33:35 -2898.376798 0.0117 MDMin: 24 16:33:36 -2898.376942 0.0083 MDMin: 25 16:33:37 -2898.377121 0.0076 MDMin: 26 16:33:38 -2898.377335 0.0070 MDMin: 27 16:33:38 -2898.377568 0.0065 MDMin: 28 16:33:38 -2898.377775 0.0093 MDMin: 29 16:33:39 -2898.377874 0.0062 MDMin: 30 16:33:39 -2898.377932 0.0048 MDMin: 31 16:33:41 -2898.378015 0.0045 MDMin: 32 16:33:41 -2898.378121 0.0041 MDMin: 33 16:33:42 -2898.378243 0.0036 MDMin: 34 16:33:44 -2898.378375 0.0032 MDMin: 35 16:33:45 -2898.378502 0.0036 MDMin: 36 16:33:46 -2898.378566 0.0054 MDMin: 37 16:33:48 -2898.378572 0.0039 MDMin: 38 16:33:49 -2898.378591 0.0023 MDMin: 39 16:33:50 -2898.378623 0.0021 MDMin: 40 16:33:51 -2898.378664 0.0019 MDMin: 41 16:33:53 -2898.378713 0.0017 MDMin: 42 16:33:54 -2898.378765 0.0018 MDMin: 43 16:33:55 -2898.378808 0.0026 MDMin: 44 16:33:57 -2898.378820 0.0013 MDMin: 45 16:33:57 -2898.378836 0.0012 MDMin: 46 16:33:59 -2898.378858 0.0011 MDMin: 47 16:34:00 -2898.378884 0.0010 MDMin: 48 16:34:01 -2898.378913 0.0010 Optimization terminated successfully. Current function value: 2898.373531 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6937892814798943 Migration Energy: 0.6126809476595554 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6169952261940352, 0.6950915583968253] [5, 0.6138275672099098, 0.694141144748528] [6, 0.6126809476595554, 0.6937892814798943] [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: [0.6169952261940352, 0.6138275672099098] Fitting Results: (array([0.61050412, 0.41543069]), 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: [0.6138275672099098, 0.6126809476595554] Fitting Results: (array([0.61110592, 0.3402058 ]), 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: [0.6169952261940352, 0.6138275672099098, 0.6126809476595554] Fitting Results: (array([0.6107688 , 0.39630115]), array([1.96288659e-08]), 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: [0.6950915583968253, 0.694141144748528] Fitting Results: (array([0.69314399, 0.12464441]), 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: [0.694141144748528, 0.6937892814798943] Fitting Results: (array([0.69330595, 0.10439899]), 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: [0.6950915583968253, 0.694141144748528, 0.6937892814798943] Fitting Results: (array([0.69321522, 0.11949604]), array([1.42175827e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.611105920804673, 0.00033712121933415773] Vacancy Formation Energy: [0.6933059528141887, 9.073009517202024e-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" 0.611105920804673 "source-unit" "eV" "source-std-uncert-value" 0.00033712121933415773 } "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" 4.032082748413087 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082748413087 "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" 0.6933059528141887 "source-unit" "eV" "source-std-uncert-value" 9.073009517202024e-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" 4.032082748413087 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082748413087 "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" -13.440000004344261 "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" 4.032082748413087 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082748413087 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082748413087 "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" ] } } ]