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_Dynamo_Ercolessi_Adams_Al__MO_123629422045_004 fcc [4.03208199739] 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 21:32:50 -854.799675 1.6198 MDMin: 1 21:32:50 -854.991565 1.2776 MDMin: 2 21:32:50 -855.296669 0.5327 MDMin: 3 21:32:50 -855.417586 0.1620 MDMin: 4 21:32:50 -855.447081 0.1226 MDMin: 5 21:32:51 -855.463237 0.0939 MDMin: 6 21:32:51 -855.473168 0.0781 MDMin: 7 21:32:51 -855.478282 0.0672 MDMin: 8 21:32:51 -855.482332 0.0557 MDMin: 9 21:32:51 -855.484306 0.0521 MDMin: 10 21:32:51 -855.485913 0.0481 MDMin: 11 21:32:51 -855.487196 0.0602 MDMin: 12 21:32:51 -855.488023 0.0428 MDMin: 13 21:32:52 -855.488656 0.0256 MDMin: 14 21:32:52 -855.489317 0.0227 MDMin: 15 21:32:52 -855.490003 0.0207 MDMin: 16 21:32:52 -855.490609 0.0268 MDMin: 17 21:32:52 -855.490998 0.0226 MDMin: 18 21:32:52 -855.491239 0.0144 MDMin: 19 21:32:52 -855.491507 0.0130 MDMin: 20 21:32:52 -855.491811 0.0118 MDMin: 21 21:32:52 -855.492113 0.0106 MDMin: 22 21:32:52 -855.492331 0.0137 MDMin: 23 21:32:52 -855.492417 0.0083 MDMin: 24 21:32:53 -855.492519 0.0076 MDMin: 25 21:32:53 -855.492642 0.0069 MDMin: 26 21:32:53 -855.492767 0.0061 MDMin: 27 21:32:53 -855.492895 0.0058 MDMin: 28 21:32:53 -855.492957 0.0059 MDMin: 29 21:32:53 -855.492973 0.0045 MDMin: 30 21:32:53 -855.493007 0.0044 MDMin: 31 21:32:53 -855.493047 0.0038 MDMin: 32 21:32:53 -855.493094 0.0036 MDMin: 33 21:32:54 -855.493138 0.0046 MDMin: 34 21:32:54 -855.493170 0.0045 MDMin: 35 21:32:54 -855.493184 0.0027 MDMin: 36 21:32:54 -855.493198 0.0027 MDMin: 37 21:32:54 -855.493218 0.0026 MDMin: 38 21:32:54 -855.493242 0.0036 MDMin: 39 21:32:54 -855.493258 0.0046 MDMin: 40 21:32:54 -855.493274 0.0030 MDMin: 41 21:32:54 -855.493281 0.0018 MDMin: 42 21:32:54 -855.493290 0.0016 MDMin: 43 21:32:55 -855.493300 0.0013 MDMin: 44 21:32:55 -855.493311 0.0024 MDMin: 45 21:32:55 -855.493319 0.0025 MDMin: 46 21:32:55 -855.493323 0.0013 MDMin: 47 21:32:55 -855.493329 0.0012 MDMin: 48 21:32:55 -855.493336 0.0021 MDMin: 49 21:32:55 -855.493344 0.0026 MDMin: 50 21:32:55 -855.493352 0.0012 MDMin: 51 21:32:55 -855.493358 0.0009 Optimization terminated successfully. Current function value: 855.487933 Iterations: 15 Function evaluations: 30 Formation Energy: 0.695085272284 Migration Energy: 0.616981673027 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 21:32:58 -1674.639175 1.6215 MDMin: 1 21:32:58 -1674.831466 1.2786 MDMin: 2 21:32:58 -1675.137048 0.5325 MDMin: 3 21:32:58 -1675.258132 0.1628 MDMin: 4 21:32:58 -1675.287812 0.1233 MDMin: 5 21:32:59 -1675.304236 0.0946 MDMin: 6 21:32:59 -1675.314551 0.0780 MDMin: 7 21:32:59 -1675.319992 0.0678 MDMin: 8 21:32:59 -1675.324271 0.0597 MDMin: 9 21:32:59 -1675.326414 0.0539 MDMin: 10 21:33:00 -1675.328126 0.0479 MDMin: 11 21:33:00 -1675.329559 0.0600 MDMin: 12 21:33:00 -1675.330542 0.0481 MDMin: 13 21:33:00 -1675.331266 0.0260 MDMin: 14 21:33:00 -1675.332003 0.0233 MDMin: 15 21:33:00 -1675.332780 0.0212 MDMin: 16 21:33:01 -1675.333507 0.0267 MDMin: 17 21:33:01 -1675.334033 0.0268 MDMin: 18 21:33:01 -1675.334358 0.0152 MDMin: 19 21:33:01 -1675.334686 0.0135 MDMin: 20 21:33:01 -1675.335059 0.0124 MDMin: 21 21:33:02 -1675.335442 0.0116 MDMin: 22 21:33:02 -1675.335741 0.0151 MDMin: 23 21:33:02 -1675.335916 0.0094 MDMin: 24 21:33:02 -1675.336051 0.0082 MDMin: 25 21:33:02 -1675.336213 0.0075 MDMin: 26 21:33:02 -1675.336395 0.0069 MDMin: 27 21:33:03 -1675.336575 0.0066 MDMin: 28 21:33:03 -1675.336723 0.0092 MDMin: 29 21:33:03 -1675.336780 0.0050 MDMin: 30 21:33:03 -1675.336843 0.0046 MDMin: 31 21:33:03 -1675.336921 0.0042 MDMin: 32 21:33:04 -1675.337009 0.0039 MDMin: 33 21:33:04 -1675.337094 0.0055 MDMin: 34 21:33:04 -1675.337160 0.0068 MDMin: 35 21:33:04 -1675.337184 0.0029 MDMin: 36 21:33:04 -1675.337215 0.0026 MDMin: 37 21:33:04 -1675.337252 0.0031 MDMin: 38 21:33:05 -1675.337292 0.0033 MDMin: 39 21:33:05 -1675.337335 0.0064 MDMin: 40 21:33:05 -1675.337359 0.0081 MDMin: 41 21:33:05 -1675.337365 0.0025 MDMin: 42 21:33:05 -1675.337379 0.0017 MDMin: 43 21:33:06 -1675.337395 0.0016 MDMin: 44 21:33:06 -1675.337414 0.0019 MDMin: 45 21:33:06 -1675.337433 0.0033 MDMin: 46 21:33:06 -1675.337445 0.0037 MDMin: 47 21:33:06 -1675.337451 0.0011 MDMin: 48 21:33:07 -1675.337460 0.0010 MDMin: 49 21:33:07 -1675.337471 0.0026 MDMin: 50 21:33:07 -1675.337485 0.0029 MDMin: 51 21:33:07 -1675.337499 0.0024 MDMin: 52 21:33:07 -1675.337510 0.0027 MDMin: 53 21:33:08 -1675.337518 0.0018 MDMin: 54 21:33:08 -1675.337523 0.0010 MDMin: 55 21:33:08 -1675.337529 0.0020 MDMin: 56 21:33:08 -1675.337537 0.0021 MDMin: 57 21:33:09 -1675.337544 0.0022 MDMin: 58 21:33:09 -1675.337550 0.0019 MDMin: 59 21:33:09 -1675.337555 0.0018 MDMin: 60 21:33:09 -1675.337560 0.0018 MDMin: 61 21:33:10 -1675.337565 0.0018 MDMin: 62 21:33:10 -1675.337569 0.0018 MDMin: 63 21:33:10 -1675.337574 0.0018 MDMin: 64 21:33:10 -1675.337578 0.0017 MDMin: 65 21:33:10 -1675.337582 0.0017 MDMin: 66 21:33:11 -1675.337586 0.0010 MDMin: 67 21:33:11 -1675.337590 0.0020 MDMin: 68 21:33:11 -1675.337595 0.0011 MDMin: 69 21:33:11 -1675.337599 0.0019 MDMin: 70 21:33:12 -1675.337604 0.0011 MDMin: 71 21:33:12 -1675.337609 0.0007 Optimization terminated successfully. Current function value: 1675.332098 Iterations: 15 Function evaluations: 30 Formation Energy: 0.69411457449 Migration Energy: 0.613787826384 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 21:33:15 -2897.678375 1.6232 MDMin: 1 21:33:15 -2897.871039 1.2797 MDMin: 2 21:33:16 -2898.177064 0.5325 MDMin: 3 21:33:16 -2898.298194 0.1630 MDMin: 4 21:33:16 -2898.327886 0.1235 MDMin: 5 21:33:17 -2898.344373 0.0947 MDMin: 6 21:33:17 -2898.354790 0.0779 MDMin: 7 21:33:17 -2898.360310 0.0682 MDMin: 8 21:33:17 -2898.364654 0.0607 MDMin: 9 21:33:18 -2898.366840 0.0541 MDMin: 10 21:33:18 -2898.368593 0.0480 MDMin: 11 21:33:18 -2898.370077 0.0601 MDMin: 12 21:33:19 -2898.371113 0.0497 MDMin: 13 21:33:19 -2898.371870 0.0261 MDMin: 14 21:33:19 -2898.372635 0.0234 MDMin: 15 21:33:20 -2898.373446 0.0213 MDMin: 16 21:33:20 -2898.374217 0.0266 MDMin: 17 21:33:20 -2898.374794 0.0278 MDMin: 18 21:33:21 -2898.375155 0.0154 MDMin: 19 21:33:21 -2898.375509 0.0136 MDMin: 20 21:33:21 -2898.375909 0.0126 MDMin: 21 21:33:22 -2898.376329 0.0116 MDMin: 22 21:33:22 -2898.376686 0.0154 MDMin: 23 21:33:22 -2898.376893 0.0109 MDMin: 24 21:33:23 -2898.377048 0.0084 MDMin: 25 21:33:23 -2898.377233 0.0077 MDMin: 26 21:33:23 -2898.377443 0.0071 MDMin: 27 21:33:24 -2898.377664 0.0069 MDMin: 28 21:33:24 -2898.377856 0.0096 MDMin: 29 21:33:24 -2898.377942 0.0056 MDMin: 30 21:33:25 -2898.378018 0.0049 MDMin: 31 21:33:25 -2898.378109 0.0045 MDMin: 32 21:33:25 -2898.378220 0.0042 MDMin: 33 21:33:25 -2898.378337 0.0045 MDMin: 34 21:33:26 -2898.378434 0.0059 MDMin: 35 21:33:26 -2898.378483 0.0033 MDMin: 36 21:33:26 -2898.378521 0.0030 MDMin: 37 21:33:27 -2898.378568 0.0031 MDMin: 38 21:33:27 -2898.378624 0.0028 MDMin: 39 21:33:27 -2898.378686 0.0049 MDMin: 40 21:33:28 -2898.378733 0.0077 MDMin: 41 21:33:28 -2898.378753 0.0021 MDMin: 42 21:33:28 -2898.378776 0.0019 MDMin: 43 21:33:28 -2898.378806 0.0028 MDMin: 44 21:33:29 -2898.378840 0.0028 MDMin: 45 21:33:29 -2898.378878 0.0032 MDMin: 46 21:33:29 -2898.378906 0.0051 MDMin: 47 21:33:30 -2898.378918 0.0013 MDMin: 48 21:33:30 -2898.378933 0.0012 MDMin: 49 21:33:30 -2898.378951 0.0027 MDMin: 50 21:33:31 -2898.378974 0.0028 MDMin: 51 21:33:31 -2898.378998 0.0026 MDMin: 52 21:33:31 -2898.379014 0.0029 MDMin: 53 21:33:32 -2898.379024 0.0017 MDMin: 54 21:33:32 -2898.379033 0.0020 MDMin: 55 21:33:32 -2898.379044 0.0021 MDMin: 56 21:33:33 -2898.379058 0.0027 MDMin: 57 21:33:33 -2898.379071 0.0032 MDMin: 58 21:33:33 -2898.379083 0.0022 MDMin: 59 21:33:34 -2898.379091 0.0020 MDMin: 60 21:33:34 -2898.379100 0.0018 MDMin: 61 21:33:34 -2898.379106 0.0020 MDMin: 62 21:33:34 -2898.379115 0.0022 MDMin: 63 21:33:35 -2898.379122 0.0023 MDMin: 64 21:33:35 -2898.379131 0.0015 MDMin: 65 21:33:35 -2898.379137 0.0024 MDMin: 66 21:33:36 -2898.379145 0.0033 MDMin: 67 21:33:36 -2898.379150 0.0028 MDMin: 68 21:33:36 -2898.379154 0.0020 MDMin: 69 21:33:36 -2898.379160 0.0018 MDMin: 70 21:33:37 -2898.379165 0.0025 MDMin: 71 21:33:37 -2898.379171 0.0034 MDMin: 72 21:33:37 -2898.379176 0.0026 MDMin: 73 21:33:38 -2898.379179 0.0027 MDMin: 74 21:33:38 -2898.379184 0.0023 MDMin: 75 21:33:38 -2898.379188 0.0015 MDMin: 76 21:33:38 -2898.379192 0.0020 MDMin: 77 21:33:39 -2898.379196 0.0019 MDMin: 78 21:33:39 -2898.379200 0.0013 MDMin: 79 21:33:39 -2898.379204 0.0016 MDMin: 80 21:33:40 -2898.379207 0.0028 MDMin: 81 21:33:40 -2898.379212 0.0024 MDMin: 82 21:33:40 -2898.379214 0.0008 Optimization terminated successfully. Current function value: 2898.373666 Iterations: 15 Function evaluations: 30 Formation Energy: 0.69374438577 Migration Energy: 0.612590458067 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6169816730268849, 0.6950852722844729] [5, 0.6137878263841685, 0.6941145744895039] [6, 0.6125904580667338, 0.69374438577006] [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: [0.6169816730268849, 0.6137878263841685] Fitting Results: (array([0.61043691, 0.41886513]), 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: [0.6137878263841685, 0.6125904580667338] Fitting Results: (array([0.61094572, 0.35526313]), 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: [0.6169816730268849, 0.6137878263841685, 0.6125904580667338] Fitting Results: (array([0.61066069, 0.40269127]), array([1.40318123e-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: [0.6950852722844729, 0.6941145744895039] Fitting Results: (array([0.69309614, 0.12730463]), 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: [0.6941145744895039, 0.69374438577006] Fitting Results: (array([0.69323588, 0.10983621]), 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: [0.6950852722844729, 0.6941145744895039, 0.69374438577006] Fitting Results: (array([0.6931576 , 0.12286245]), array([1.05847147e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6109457213669609, 0.0002915491808657652] Vacancy Formation Energy: [0.6932358847818132, 8.948524904659226e-05] FIRE Uncertainty: 4.33483851339e-05 [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" 0.6109457213669609 "source-unit" "eV" "source-std-uncert-value" 0.0002915491808657652 } "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" 4.03208199739 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208199739 "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" 0.6932358847818132 "source-unit" "eV" "source-std-uncert-value" 8.948524904659226e-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" 4.03208199739 "source-unit" "angstrom" } "host-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "host-c" { "source-value" 4.03208199739 "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" -13.44000000525352 "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" 4.03208199739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.03208199739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.03208199739 "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" ] } } ]