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_JacobsenNorskovPuska_1987_Al__MO_411692133366_000 fcc [3.987558534741402] 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 16:31:41 -861.613587 1.3431 MDMin: 1 16:31:41 -861.748320 1.0842 MDMin: 2 16:31:41 -861.977146 0.4887 MDMin: 3 16:31:42 -862.088157 0.1329 MDMin: 4 16:31:42 -862.123095 0.1317 MDMin: 5 16:31:44 -862.135363 0.0707 MDMin: 6 16:31:44 -862.141548 0.0408 MDMin: 7 16:31:45 -862.145890 0.0281 MDMin: 8 16:31:46 -862.150064 0.0247 MDMin: 9 16:31:48 -862.153656 0.0296 MDMin: 10 16:31:49 -862.155803 0.0569 MDMin: 11 16:31:50 -862.156570 0.0205 MDMin: 12 16:31:51 -862.157461 0.0155 MDMin: 13 16:31:53 -862.158395 0.0140 MDMin: 14 16:31:54 -862.159386 0.0155 MDMin: 15 16:31:55 -862.160295 0.0214 MDMin: 16 16:31:56 -862.160873 0.0218 MDMin: 17 16:31:58 -862.161181 0.0116 MDMin: 18 16:31:59 -862.161553 0.0105 MDMin: 19 16:32:01 -862.161997 0.0112 MDMin: 20 16:32:01 -862.162470 0.0173 MDMin: 21 16:32:03 -862.162858 0.0281 MDMin: 22 16:32:04 -862.163042 0.0114 MDMin: 23 16:32:05 -862.163217 0.0083 MDMin: 24 16:32:06 -862.163438 0.0079 MDMin: 25 16:32:07 -862.163697 0.0078 MDMin: 26 16:32:09 -862.163962 0.0127 MDMin: 27 16:32:10 -862.164153 0.0145 MDMin: 28 16:32:11 -862.164236 0.0064 MDMin: 29 16:32:12 -862.164347 0.0062 MDMin: 30 16:32:13 -862.164489 0.0058 MDMin: 31 16:32:16 -862.164653 0.0056 MDMin: 32 16:32:17 -862.164823 0.0068 MDMin: 33 16:32:19 -862.164945 0.0113 MDMin: 34 16:32:21 -862.164978 0.0047 MDMin: 35 16:32:22 -862.165037 0.0043 MDMin: 36 16:32:23 -862.165110 0.0042 MDMin: 37 16:32:24 -862.165194 0.0038 MDMin: 38 16:32:25 -862.165276 0.0057 MDMin: 39 16:32:27 -862.165326 0.0064 MDMin: 40 16:32:28 -862.165343 0.0032 MDMin: 41 16:32:29 -862.165373 0.0031 MDMin: 42 16:32:30 -862.165411 0.0029 MDMin: 43 16:32:32 -862.165455 0.0028 MDMin: 44 16:32:34 -862.165501 0.0033 MDMin: 45 16:32:36 -862.165534 0.0056 MDMin: 46 16:32:38 -862.165543 0.0023 MDMin: 47 16:32:40 -862.165559 0.0021 MDMin: 48 16:32:41 -862.165580 0.0020 MDMin: 49 16:32:42 -862.165603 0.0018 MDMin: 50 16:32:44 -862.165628 0.0025 MDMin: 51 16:32:45 -862.165645 0.0037 MDMin: 52 16:32:46 -862.165649 0.0016 MDMin: 53 16:32:47 -862.165658 0.0014 MDMin: 54 16:32:48 -862.165668 0.0014 MDMin: 55 16:32:49 -862.165680 0.0013 MDMin: 56 16:32:50 -862.165691 0.0019 MDMin: 57 16:32:52 -862.165699 0.0022 MDMin: 58 16:32:53 -862.165702 0.0011 MDMin: 59 16:32:54 -862.165707 0.0011 MDMin: 60 16:32:54 -862.165714 0.0010 Optimization terminated successfully. Current function value: 862.162677 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1590522600791928 Migration Energy: 0.5261635772412774 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:32:57 -1688.196759 1.3447 MDMin: 1 16:32:58 -1688.331822 1.0852 MDMin: 2 16:32:59 -1688.561040 0.4885 MDMin: 3 16:33:00 -1688.672103 0.1328 MDMin: 4 16:33:01 -1688.706972 0.1319 MDMin: 5 16:33:01 -1688.719259 0.0703 MDMin: 6 16:33:02 -1688.725395 0.0412 MDMin: 7 16:33:04 -1688.729649 0.0286 MDMin: 8 16:33:05 -1688.733630 0.0248 MDMin: 9 16:33:06 -1688.736881 0.0309 MDMin: 10 16:33:07 -1688.738632 0.0542 MDMin: 11 16:33:09 -1688.739167 0.0265 MDMin: 12 16:33:09 -1688.739909 0.0152 MDMin: 13 16:33:10 -1688.740629 0.0133 MDMin: 14 16:33:11 -1688.741449 0.0128 MDMin: 15 16:33:12 -1688.742294 0.0220 MDMin: 16 16:33:13 -1688.742968 0.0323 MDMin: 17 16:33:14 -1688.743290 0.0168 MDMin: 18 16:33:15 -1688.743602 0.0099 MDMin: 19 16:33:17 -1688.743993 0.0097 MDMin: 20 16:33:18 -1688.744450 0.0120 MDMin: 21 16:33:19 -1688.744916 0.0181 MDMin: 22 16:33:19 -1688.745255 0.0233 MDMin: 23 16:33:20 -1688.745435 0.0084 MDMin: 24 16:33:21 -1688.745656 0.0077 MDMin: 25 16:33:22 -1688.745937 0.0077 MDMin: 26 16:33:23 -1688.746264 0.0079 MDMin: 27 16:33:24 -1688.746596 0.0119 MDMin: 28 16:33:25 -1688.746827 0.0169 MDMin: 29 16:33:27 -1688.746925 0.0065 MDMin: 30 16:33:27 -1688.747068 0.0061 MDMin: 31 16:33:29 -1688.747255 0.0059 MDMin: 32 16:33:30 -1688.747479 0.0055 MDMin: 33 16:33:31 -1688.747728 0.0056 MDMin: 34 16:33:32 -1688.747977 0.0083 MDMin: 35 16:33:33 -1688.748117 0.0111 MDMin: 36 16:33:34 -1688.748140 0.0066 MDMin: 37 16:33:35 -1688.748199 0.0044 MDMin: 38 16:33:36 -1688.748276 0.0044 MDMin: 39 16:33:37 -1688.748376 0.0041 MDMin: 40 16:33:38 -1688.748493 0.0041 MDMin: 41 16:33:39 -1688.748619 0.0040 MDMin: 42 16:33:41 -1688.748721 0.0056 MDMin: 43 16:33:42 -1688.748756 0.0034 MDMin: 44 16:33:43 -1688.748800 0.0034 MDMin: 45 16:33:44 -1688.748856 0.0032 MDMin: 46 16:33:46 -1688.748925 0.0032 MDMin: 47 16:33:47 -1688.749001 0.0029 MDMin: 48 16:33:48 -1688.749070 0.0036 MDMin: 49 16:33:49 -1688.749102 0.0029 MDMin: 50 16:33:50 -1688.749119 0.0026 MDMin: 51 16:33:52 -1688.749146 0.0025 MDMin: 52 16:33:53 -1688.749182 0.0024 MDMin: 53 16:33:54 -1688.749224 0.0023 MDMin: 54 16:33:54 -1688.749272 0.0021 MDMin: 55 16:33:55 -1688.749323 0.0021 MDMin: 56 16:33:56 -1688.749370 0.0034 MDMin: 57 16:33:57 -1688.749382 0.0020 MDMin: 58 16:33:58 -1688.749390 0.0018 MDMin: 59 16:33:59 -1688.749403 0.0017 MDMin: 60 16:33:59 -1688.749420 0.0017 MDMin: 61 16:34:00 -1688.749440 0.0016 MDMin: 62 16:34:01 -1688.749464 0.0015 MDMin: 63 16:34:01 -1688.749489 0.0014 MDMin: 64 16:34:02 -1688.749509 0.0023 MDMin: 65 16:34:03 -1688.749514 0.0013 MDMin: 66 16:34:04 -1688.749521 0.0012 MDMin: 67 16:34:04 -1688.749531 0.0012 MDMin: 68 16:34:05 -1688.749543 0.0011 MDMin: 69 16:34:06 -1688.749556 0.0011 MDMin: 70 16:34:06 -1688.749567 0.0015 MDMin: 71 16:34:07 -1688.749571 0.0010 MDMin: 72 16:34:08 -1688.749575 0.0010 Optimization terminated successfully. Current function value: 1688.746509 Iterations: 15 Function evaluations: 30 Formation Energy: 1.158479414470321 Migration Energy: 0.5267701357665828 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:34:11 -2921.297656 1.3439 MDMin: 1 16:34:12 -2921.432590 1.0844 MDMin: 2 16:34:13 -2921.661588 0.4879 MDMin: 3 16:34:14 -2921.772633 0.1328 MDMin: 4 16:34:15 -2921.807537 0.1320 MDMin: 5 16:34:16 -2921.819823 0.0704 MDMin: 6 16:34:17 -2921.825957 0.0411 MDMin: 7 16:34:18 -2921.830214 0.0286 MDMin: 8 16:34:20 -2921.834196 0.0247 MDMin: 9 16:34:20 -2921.837431 0.0311 MDMin: 10 16:34:21 -2921.839128 0.0545 MDMin: 11 16:34:22 -2921.839614 0.0285 MDMin: 12 16:34:23 -2921.840315 0.0151 MDMin: 13 16:34:24 -2921.840980 0.0132 MDMin: 14 16:34:25 -2921.841745 0.0127 MDMin: 15 16:34:26 -2921.842540 0.0210 MDMin: 16 16:34:27 -2921.843178 0.0318 MDMin: 17 16:34:28 -2921.843467 0.0165 MDMin: 18 16:34:29 -2921.843743 0.0095 MDMin: 19 16:34:30 -2921.844095 0.0091 MDMin: 20 16:34:31 -2921.844511 0.0109 MDMin: 21 16:34:32 -2921.844942 0.0159 MDMin: 22 16:34:33 -2921.845268 0.0234 MDMin: 23 16:34:34 -2921.845429 0.0078 MDMin: 24 16:34:34 -2921.845624 0.0071 MDMin: 25 16:34:35 -2921.845875 0.0071 MDMin: 26 16:34:35 -2921.846171 0.0070 MDMin: 27 16:34:36 -2921.846480 0.0106 MDMin: 28 16:34:37 -2921.846710 0.0163 MDMin: 29 16:34:38 -2921.846808 0.0059 MDMin: 30 16:34:39 -2921.846940 0.0055 MDMin: 31 16:34:40 -2921.847114 0.0054 MDMin: 32 16:34:41 -2921.847323 0.0050 MDMin: 33 16:34:42 -2921.847554 0.0055 MDMin: 34 16:34:43 -2921.847763 0.0107 MDMin: 35 16:34:44 -2921.847852 0.0057 MDMin: 36 16:34:45 -2921.847913 0.0043 MDMin: 37 16:34:47 -2921.848004 0.0041 MDMin: 38 16:34:48 -2921.848121 0.0039 MDMin: 39 16:34:49 -2921.848262 0.0039 MDMin: 40 16:34:50 -2921.848422 0.0036 MDMin: 41 16:34:51 -2921.848584 0.0049 MDMin: 42 16:34:52 -2921.848683 0.0088 MDMin: 43 16:34:53 -2921.848702 0.0040 MDMin: 44 16:34:53 -2921.848746 0.0033 MDMin: 45 16:34:54 -2921.848803 0.0030 MDMin: 46 16:34:55 -2921.848874 0.0031 MDMin: 47 16:34:56 -2921.848958 0.0029 MDMin: 48 16:34:57 -2921.849046 0.0034 MDMin: 49 16:34:58 -2921.849110 0.0044 MDMin: 50 16:34:59 -2921.849138 0.0026 MDMin: 51 16:35:00 -2921.849176 0.0025 MDMin: 52 16:35:01 -2921.849226 0.0025 MDMin: 53 16:35:02 -2921.849286 0.0023 MDMin: 54 16:35:02 -2921.849354 0.0024 MDMin: 55 16:35:03 -2921.849421 0.0032 MDMin: 56 16:35:04 -2921.849456 0.0031 MDMin: 57 16:35:04 -2921.849468 0.0022 MDMin: 58 16:35:05 -2921.849492 0.0020 MDMin: 59 16:35:06 -2921.849523 0.0020 MDMin: 60 16:35:07 -2921.849561 0.0019 MDMin: 61 16:35:08 -2921.849604 0.0020 MDMin: 62 16:35:08 -2921.849646 0.0024 MDMin: 63 16:35:09 -2921.849668 0.0022 MDMin: 64 16:35:10 -2921.849680 0.0017 MDMin: 65 16:35:10 -2921.849697 0.0017 MDMin: 66 16:35:11 -2921.849721 0.0016 MDMin: 67 16:35:12 -2921.849749 0.0016 MDMin: 68 16:35:12 -2921.849782 0.0015 MDMin: 69 16:35:13 -2921.849818 0.0014 MDMin: 70 16:35:14 -2921.849854 0.0021 MDMin: 71 16:35:15 -2921.849872 0.0027 MDMin: 72 16:35:15 -2921.849873 0.0020 MDMin: 73 16:35:16 -2921.849880 0.0013 MDMin: 74 16:35:16 -2921.849890 0.0013 MDMin: 75 16:35:17 -2921.849904 0.0012 MDMin: 76 16:35:18 -2921.849920 0.0012 MDMin: 77 16:35:18 -2921.849939 0.0012 MDMin: 78 16:35:19 -2921.849958 0.0015 MDMin: 79 16:35:20 -2921.849968 0.0017 MDMin: 80 16:35:20 -2921.849972 0.0011 MDMin: 81 16:35:21 -2921.849978 0.0011 MDMin: 82 16:35:22 -2921.849986 0.0010 MDMin: 83 16:35:22 -2921.849996 0.0010 MDMin: 84 16:35:23 -2921.850008 0.0010 Optimization terminated successfully. Current function value: 2921.846929 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1582497157719445 Migration Energy: 0.5271010578321693 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5261635772412774, 1.1590522600791928] [5, 0.5267701357665828, 1.158479414470321] [6, 0.5271010578321693, 1.1582497157719445] [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: [0.5261635772412774, 0.5267701357665828] Fitting Results: (array([ 0.52740653, -0.07954866]), 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: [0.5267701357665828, 0.5271010578321693] Fitting Results: (array([ 0.52755562, -0.09818567]), 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: [0.5261635772412774, 0.5267701357665828, 0.5271010578321693] Fitting Results: (array([ 0.5274721 , -0.08428801]), array([1.20482662e-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: [1.1590522600791928, 1.158479414470321] Fitting Results: (array([1.1578784 , 0.07512729]), 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: [1.158479414470321, 1.1582497157719445] Fitting Results: (array([1.1579342 , 0.06815236]), 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: [1.1590522600791928, 1.158479414470321, 1.1582497157719445] Fitting Results: (array([1.15790294, 0.07335358]), array([1.68753224e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5275556211090741, 8.352197614402979e-05] Vacancy Formation Energy: [1.157934195581867, 3.1258240217768574e-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" 0.5275556211090741 "source-unit" "eV" "source-std-uncert-value" 8.352197614402979e-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" 3.987558534741402 "source-unit" "angstrom" } "host-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "host-c" { "source-value" 3.987558534741402 "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" 1.157934195581867 "source-unit" "eV" "source-std-uncert-value" 3.1258240217768574e-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" 3.987558534741402 "source-unit" "angstrom" } "host-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "host-c" { "source-value" 3.987558534741402 "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" -13.550555180077787 "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" 3.987558534741402 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.987558534741402 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.987558534741402 "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" ] } } ]