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_ErcolessiAdams_1994_Al__MO_324507536345_003 fcc [4.032082714140415] 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 16:40:01 -854.799220 1.6207 MDMin: 1 16:40:01 -854.991290 1.2782 MDMin: 2 16:40:01 -855.296593 0.5328 MDMin: 3 16:40:01 -855.417595 0.1620 MDMin: 4 16:40:02 -855.447089 0.1226 MDMin: 5 16:40:02 -855.463261 0.0939 MDMin: 6 16:40:02 -855.473204 0.0788 MDMin: 7 16:40:02 -855.478302 0.0720 MDMin: 8 16:40:02 -855.482215 0.0531 MDMin: 9 16:40:02 -855.484152 0.0500 MDMin: 10 16:40:02 -855.485780 0.0455 MDMin: 11 16:40:02 -855.487104 0.0605 MDMin: 12 16:40:02 -855.487934 0.0449 MDMin: 13 16:40:02 -855.488536 0.0256 MDMin: 14 16:40:02 -855.489180 0.0226 MDMin: 15 16:40:02 -855.489869 0.0199 MDMin: 16 16:40:02 -855.490499 0.0257 MDMin: 17 16:40:03 -855.490908 0.0246 MDMin: 18 16:40:03 -855.491130 0.0142 MDMin: 19 16:40:03 -855.491389 0.0129 MDMin: 20 16:40:03 -855.491693 0.0116 MDMin: 21 16:40:03 -855.492007 0.0103 MDMin: 22 16:40:03 -855.492254 0.0139 MDMin: 23 16:40:03 -855.492343 0.0081 MDMin: 24 16:40:03 -855.492430 0.0075 MDMin: 25 16:40:03 -855.492540 0.0068 MDMin: 26 16:40:03 -855.492665 0.0060 MDMin: 27 16:40:03 -855.492787 0.0055 MDMin: 28 16:40:03 -855.492865 0.0066 MDMin: 29 16:40:04 -855.492883 0.0045 MDMin: 30 16:40:04 -855.492920 0.0041 MDMin: 31 16:40:04 -855.492962 0.0037 MDMin: 32 16:40:04 -855.493007 0.0034 MDMin: 33 16:40:04 -855.493048 0.0035 MDMin: 34 16:40:04 -855.493070 0.0028 MDMin: 35 16:40:04 -855.493083 0.0025 MDMin: 36 16:40:04 -855.493101 0.0023 MDMin: 37 16:40:04 -855.493124 0.0021 MDMin: 38 16:40:04 -855.493150 0.0018 MDMin: 39 16:40:04 -855.493177 0.0019 MDMin: 40 16:40:04 -855.493190 0.0020 MDMin: 41 16:40:05 -855.493193 0.0015 MDMin: 42 16:40:05 -855.493198 0.0013 MDMin: 43 16:40:05 -855.493207 0.0012 MDMin: 44 16:40:05 -855.493218 0.0011 MDMin: 45 16:40:05 -855.493232 0.0009 Optimization terminated successfully. Current function value: 855.487904 Iterations: 15 Function evaluations: 30 Formation Energy: 0.69509142269942 Migration Energy: 0.6170079915169708 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:40:06 -1674.638789 1.6221 MDMin: 1 16:40:06 -1674.831199 1.2790 MDMin: 2 16:40:06 -1675.136926 0.5326 MDMin: 3 16:40:06 -1675.258160 0.1627 MDMin: 4 16:40:06 -1675.287877 0.1231 MDMin: 5 16:40:06 -1675.304298 0.0944 MDMin: 6 16:40:06 -1675.314586 0.0788 MDMin: 7 16:40:06 -1675.320029 0.0722 MDMin: 8 16:40:07 -1675.324156 0.0567 MDMin: 9 16:40:07 -1675.326266 0.0519 MDMin: 10 16:40:07 -1675.328003 0.0452 MDMin: 11 16:40:07 -1675.329473 0.0599 MDMin: 12 16:40:07 -1675.330458 0.0498 MDMin: 13 16:40:07 -1675.331150 0.0259 MDMin: 14 16:40:08 -1675.331870 0.0232 MDMin: 15 16:40:08 -1675.332650 0.0204 MDMin: 16 16:40:08 -1675.333399 0.0255 MDMin: 17 16:40:08 -1675.333944 0.0280 MDMin: 18 16:40:08 -1675.334253 0.0150 MDMin: 19 16:40:08 -1675.334571 0.0134 MDMin: 20 16:40:08 -1675.334941 0.0123 MDMin: 21 16:40:09 -1675.335333 0.0110 MDMin: 22 16:40:09 -1675.335670 0.0150 MDMin: 23 16:40:09 -1675.335848 0.0106 MDMin: 24 16:40:09 -1675.335965 0.0080 MDMin: 25 16:40:09 -1675.336116 0.0074 MDMin: 26 16:40:09 -1675.336297 0.0067 MDMin: 27 16:40:10 -1675.336493 0.0061 MDMin: 28 16:40:10 -1675.336669 0.0085 MDMin: 29 16:40:10 -1675.336749 0.0068 MDMin: 30 16:40:10 -1675.336780 0.0045 MDMin: 31 16:40:11 -1675.336835 0.0042 MDMin: 32 16:40:11 -1675.336905 0.0038 MDMin: 33 16:40:12 -1675.336986 0.0034 MDMin: 34 16:40:13 -1675.337070 0.0035 MDMin: 35 16:40:13 -1675.337134 0.0063 MDMin: 36 16:40:14 -1675.337149 0.0025 MDMin: 37 16:40:14 -1675.337176 0.0023 MDMin: 38 16:40:14 -1675.337210 0.0021 MDMin: 39 16:40:15 -1675.337249 0.0020 MDMin: 40 16:40:15 -1675.337288 0.0026 MDMin: 41 16:40:16 -1675.337312 0.0036 MDMin: 42 16:40:17 -1675.337318 0.0017 MDMin: 43 16:40:17 -1675.337329 0.0014 MDMin: 44 16:40:18 -1675.337344 0.0013 MDMin: 45 16:40:19 -1675.337362 0.0012 MDMin: 46 16:40:20 -1675.337381 0.0013 MDMin: 47 16:40:20 -1675.337398 0.0019 MDMin: 48 16:40:21 -1675.337405 0.0010 Optimization terminated successfully. Current function value: 1675.332036 Iterations: 15 Function evaluations: 30 Formation Energy: 0.694140929514333 Migration Energy: 0.613830911631112 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:40:27 -2897.677895 1.6240 MDMin: 1 16:40:29 -2897.870727 1.2803 MDMin: 2 16:40:30 -2898.176948 0.5326 MDMin: 3 16:40:31 -2898.298229 0.1629 MDMin: 4 16:40:32 -2898.327957 0.1233 MDMin: 5 16:40:34 -2898.344449 0.0946 MDMin: 6 16:40:35 -2898.354847 0.0787 MDMin: 7 16:40:36 -2898.360366 0.0728 MDMin: 8 16:40:37 -2898.364561 0.0574 MDMin: 9 16:40:39 -2898.366712 0.0519 MDMin: 10 16:40:40 -2898.368489 0.0451 MDMin: 11 16:40:41 -2898.370013 0.0601 MDMin: 12 16:40:42 -2898.371050 0.0514 MDMin: 13 16:40:43 -2898.371769 0.0260 MDMin: 14 16:40:45 -2898.372515 0.0233 MDMin: 15 16:40:46 -2898.373330 0.0205 MDMin: 16 16:40:48 -2898.374124 0.0253 MDMin: 17 16:40:50 -2898.374721 0.0289 MDMin: 18 16:40:51 -2898.375064 0.0153 MDMin: 19 16:40:52 -2898.375405 0.0135 MDMin: 20 16:40:55 -2898.375802 0.0124 MDMin: 21 16:40:56 -2898.376229 0.0112 MDMin: 22 16:40:58 -2898.376611 0.0148 MDMin: 23 16:40:58 -2898.376834 0.0122 MDMin: 24 16:41:00 -2898.376971 0.0082 MDMin: 25 16:41:02 -2898.377145 0.0076 MDMin: 26 16:41:04 -2898.377358 0.0069 MDMin: 27 16:41:06 -2898.377593 0.0063 MDMin: 28 16:41:08 -2898.377813 0.0085 MDMin: 29 16:41:09 -2898.377928 0.0077 MDMin: 30 16:41:11 -2898.377970 0.0047 MDMin: 31 16:41:12 -2898.378046 0.0045 MDMin: 32 16:41:13 -2898.378143 0.0041 MDMin: 33 16:41:15 -2898.378255 0.0037 MDMin: 34 16:41:18 -2898.378373 0.0038 MDMin: 35 16:41:19 -2898.378463 0.0061 MDMin: 36 16:41:21 -2898.378490 0.0028 MDMin: 37 16:41:23 -2898.378530 0.0026 MDMin: 38 16:41:25 -2898.378581 0.0024 MDMin: 39 16:41:27 -2898.378642 0.0021 MDMin: 40 16:41:29 -2898.378709 0.0018 MDMin: 41 16:41:30 -2898.378779 0.0024 MDMin: 42 16:41:32 -2898.378835 0.0076 MDMin: 43 16:41:34 -2898.378842 0.0028 MDMin: 44 16:41:36 -2898.378859 0.0018 MDMin: 45 16:41:38 -2898.378875 0.0013 MDMin: 46 16:41:40 -2898.378893 0.0012 MDMin: 47 16:41:42 -2898.378913 0.0013 MDMin: 48 16:41:43 -2898.378933 0.0017 MDMin: 49 16:41:45 -2898.378948 0.0018 MDMin: 50 16:41:46 -2898.378958 0.0009 Optimization terminated successfully. Current function value: 2898.373562 Iterations: 15 Function evaluations: 30 Formation Energy: 0.693789076950452 Migration Energy: 0.6126620647228265 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6170079915169708, 0.69509142269942] [5, 0.613830911631112, 0.694140929514333] [6, 0.6126620647228265, 0.693789076950452] [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: [0.6170079915169708, 0.613830911631112] Fitting Results: (array([0.61049758, 0.41666621]), 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: [0.613830911631112, 0.6126620647228265] Fitting Results: (array([0.61105651, 0.34680073]), 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: [0.6170079915169708, 0.613830911631112, 0.6126620647228265] Fitting Results: (array([0.6107434 , 0.39889957]), array([1.69315794e-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: [0.69509142269942, 0.694140929514333] Fitting Results: (array([0.69314369, 0.12465484]), 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: [0.694140929514333, 0.693789076950452] Fitting Results: (array([0.69330576, 0.10439582]), 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: [0.69509142269942, 0.694140929514333, 0.693789076950452] Fitting Results: (array([0.69321497, 0.11950301]), array([1.42367007e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.611056505782874, 0.00031310299435094446] Vacancy Formation Energy: [0.6933057629890771, 9.079107595466596e-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" 0.611056505782874 "source-unit" "eV" "source-std-uncert-value" 0.00031310299435094446 } "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" 4.032082714140415 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082714140415 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082714140415 "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" 0.6933057629890771 "source-unit" "eV" "source-std-uncert-value" 9.079107595466596e-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" 4.032082714140415 "source-unit" "angstrom" } "host-b" { "source-value" 4.032082714140415 "source-unit" "angstrom" } "host-c" { "source-value" 4.032082714140415 "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" -13.44000006119117 "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" 4.032082714140415 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032082714140415 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032082714140415 "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" ] } } ]