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_FarkasJones_1996_NbTiAl__MO_042691367780_000 fcc [3.869337007403374] 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 16:31:58 -814.745459 2.7280 MDMin: 1 16:31:59 -815.230664 1.6991 MDMin: 2 16:31:59 -815.630283 0.3412 MDMin: 3 16:32:00 -815.705255 0.2918 MDMin: 4 16:32:01 -815.735004 0.1511 MDMin: 5 16:32:01 -815.750567 0.1469 MDMin: 6 16:32:02 -815.759614 0.0627 MDMin: 7 16:32:04 -815.766105 0.0702 MDMin: 8 16:32:05 -815.771066 0.0682 MDMin: 9 16:32:06 -815.774388 0.0754 MDMin: 10 16:32:08 -815.776870 0.0354 MDMin: 11 16:32:09 -815.778627 0.0288 MDMin: 12 16:32:09 -815.780553 0.0395 MDMin: 13 16:32:09 -815.782167 0.0651 MDMin: 14 16:32:10 -815.782966 0.0361 MDMin: 15 16:32:10 -815.783598 0.0209 MDMin: 16 16:32:12 -815.784400 0.0210 MDMin: 17 16:32:13 -815.785288 0.0291 MDMin: 18 16:32:15 -815.785976 0.0460 MDMin: 19 16:32:16 -815.786309 0.0220 MDMin: 20 16:32:16 -815.786647 0.0152 MDMin: 21 16:32:17 -815.787070 0.0175 MDMin: 22 16:32:18 -815.787506 0.0269 MDMin: 23 16:32:20 -815.787794 0.0270 MDMin: 24 16:32:21 -815.787936 0.0100 MDMin: 25 16:32:22 -815.788133 0.0098 MDMin: 26 16:32:23 -815.788404 0.0101 MDMin: 27 16:32:24 -815.788678 0.0145 MDMin: 28 16:32:25 -815.788814 0.0177 MDMin: 29 16:32:26 -815.788861 0.0072 MDMin: 30 16:32:26 -815.788969 0.0071 MDMin: 31 16:32:27 -815.789101 0.0073 MDMin: 32 16:32:29 -815.789224 0.0101 MDMin: 33 16:32:29 -815.789283 0.0078 MDMin: 34 16:32:31 -815.789319 0.0050 MDMin: 35 16:32:32 -815.789377 0.0047 MDMin: 36 16:32:32 -815.789451 0.0044 MDMin: 37 16:32:34 -815.789527 0.0043 MDMin: 38 16:32:35 -815.789593 0.0087 MDMin: 39 16:32:35 -815.789605 0.0035 MDMin: 40 16:32:36 -815.789633 0.0034 MDMin: 41 16:32:36 -815.789658 0.0035 MDMin: 42 16:32:38 -815.789675 0.0032 MDMin: 43 16:32:39 -815.789692 0.0027 MDMin: 44 16:32:40 -815.789707 0.0026 MDMin: 45 16:32:42 -815.789722 0.0025 MDMin: 46 16:32:43 -815.789737 0.0028 MDMin: 47 16:32:46 -815.789747 0.0022 MDMin: 48 16:32:46 -815.789755 0.0019 MDMin: 49 16:32:48 -815.789766 0.0018 MDMin: 50 16:32:49 -815.789775 0.0020 MDMin: 51 16:32:51 -815.789784 0.0020 MDMin: 52 16:32:52 -815.789789 0.0016 MDMin: 53 16:32:54 -815.789794 0.0015 MDMin: 54 16:32:56 -815.789801 0.0018 MDMin: 55 16:32:57 -815.789807 0.0021 MDMin: 56 16:32:59 -815.789813 0.0015 MDMin: 57 16:33:00 -815.789816 0.0014 MDMin: 58 16:33:01 -815.789820 0.0013 MDMin: 59 16:33:02 -815.789824 0.0017 MDMin: 60 16:33:04 -815.789829 0.0020 MDMin: 61 16:33:05 -815.789832 0.0016 MDMin: 62 16:33:07 -815.789834 0.0013 MDMin: 63 16:33:08 -815.789836 0.0014 MDMin: 64 16:33:09 -815.789840 0.0017 MDMin: 65 16:33:10 -815.789843 0.0019 MDMin: 66 16:33:12 -815.789846 0.0009 Optimization terminated successfully. Current function value: 815.787121 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1716808062910786 Migration Energy: 0.6599679080544547 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:33:16 -1597.091948 2.7341 MDMin: 1 16:33:18 -1597.579085 1.7008 MDMin: 2 16:33:19 -1597.978874 0.3425 MDMin: 3 16:33:20 -1598.053754 0.2914 MDMin: 4 16:33:21 -1598.083895 0.1508 MDMin: 5 16:33:22 -1598.099555 0.1517 MDMin: 6 16:33:23 -1598.108930 0.0631 MDMin: 7 16:33:24 -1598.115566 0.0699 MDMin: 8 16:33:25 -1598.120739 0.0684 MDMin: 9 16:33:27 -1598.124141 0.0765 MDMin: 10 16:33:29 -1598.126770 0.0367 MDMin: 11 16:33:31 -1598.128510 0.0297 MDMin: 12 16:33:32 -1598.130473 0.0393 MDMin: 13 16:33:33 -1598.132109 0.0640 MDMin: 14 16:33:34 -1598.133005 0.0397 MDMin: 15 16:33:35 -1598.133684 0.0220 MDMin: 16 16:33:36 -1598.134528 0.0224 MDMin: 17 16:33:37 -1598.135500 0.0311 MDMin: 18 16:33:39 -1598.136348 0.0513 MDMin: 19 16:33:40 -1598.136770 0.0304 MDMin: 20 16:33:42 -1598.137143 0.0171 MDMin: 21 16:33:43 -1598.137605 0.0185 MDMin: 22 16:33:44 -1598.138153 0.0278 MDMin: 23 16:33:45 -1598.138580 0.0371 MDMin: 24 16:33:46 -1598.138810 0.0155 MDMin: 25 16:33:47 -1598.139061 0.0118 MDMin: 26 16:33:48 -1598.139370 0.0130 MDMin: 27 16:33:49 -1598.139715 0.0195 MDMin: 28 16:33:50 -1598.139973 0.0237 MDMin: 29 16:33:51 -1598.140096 0.0095 MDMin: 30 16:33:52 -1598.140260 0.0081 MDMin: 31 16:33:53 -1598.140472 0.0088 MDMin: 32 16:33:54 -1598.140707 0.0119 MDMin: 33 16:33:55 -1598.140862 0.0170 MDMin: 34 16:33:57 -1598.140922 0.0064 MDMin: 35 16:33:58 -1598.141027 0.0059 MDMin: 36 16:34:00 -1598.141166 0.0058 MDMin: 37 16:34:01 -1598.141334 0.0055 MDMin: 38 16:34:01 -1598.141486 0.0145 MDMin: 39 16:34:03 -1598.141565 0.0163 MDMin: 40 16:34:03 -1598.141582 0.0096 MDMin: 41 16:34:04 -1598.141625 0.0050 MDMin: 42 16:34:06 -1598.141665 0.0040 MDMin: 43 16:34:06 -1598.141717 0.0045 MDMin: 44 16:34:08 -1598.141771 0.0057 MDMin: 45 16:34:09 -1598.141811 0.0068 MDMin: 46 16:34:10 -1598.141833 0.0034 MDMin: 47 16:34:11 -1598.141860 0.0033 MDMin: 48 16:34:13 -1598.141897 0.0032 MDMin: 49 16:34:14 -1598.141934 0.0044 MDMin: 50 16:34:15 -1598.141962 0.0059 MDMin: 51 16:34:16 -1598.141973 0.0025 MDMin: 52 16:34:18 -1598.141992 0.0024 MDMin: 53 16:34:19 -1598.142016 0.0022 MDMin: 54 16:34:19 -1598.142045 0.0036 MDMin: 55 16:34:20 -1598.142067 0.0087 MDMin: 56 16:34:21 -1598.142078 0.0024 MDMin: 57 16:34:22 -1598.142088 0.0019 MDMin: 58 16:34:23 -1598.142103 0.0025 MDMin: 59 16:34:25 -1598.142117 0.0038 MDMin: 60 16:34:25 -1598.142130 0.0050 MDMin: 61 16:34:27 -1598.142137 0.0014 MDMin: 62 16:34:28 -1598.142144 0.0013 MDMin: 63 16:34:29 -1598.142152 0.0018 MDMin: 64 16:34:30 -1598.142162 0.0030 MDMin: 65 16:34:32 -1598.142167 0.0034 MDMin: 66 16:34:32 -1598.142170 0.0010 MDMin: 67 16:34:33 -1598.142175 0.0014 MDMin: 68 16:34:35 -1598.142180 0.0020 MDMin: 69 16:34:36 -1598.142188 0.0033 MDMin: 70 16:34:37 -1598.142191 0.0055 MDMin: 71 16:34:38 -1598.142199 0.0020 MDMin: 72 16:34:39 -1598.142202 0.0013 MDMin: 73 16:34:41 -1598.142205 0.0015 MDMin: 74 16:34:42 -1598.142208 0.0029 MDMin: 75 16:34:43 -1598.142211 0.0042 MDMin: 76 16:34:45 -1598.142213 0.0015 MDMin: 77 16:34:46 -1598.142215 0.0013 MDMin: 78 16:34:47 -1598.142217 0.0020 MDMin: 79 16:34:48 -1598.142220 0.0033 MDMin: 80 16:34:49 -1598.142221 0.0040 MDMin: 81 16:34:50 -1598.142223 0.0015 MDMin: 82 16:34:51 -1598.142224 0.0012 MDMin: 83 16:34:52 -1598.142226 0.0016 MDMin: 84 16:34:52 -1598.142228 0.0025 MDMin: 85 16:34:53 -1598.142230 0.0035 MDMin: 86 16:34:54 -1598.142231 0.0019 MDMin: 87 16:34:55 -1598.142232 0.0011 MDMin: 88 16:34:55 -1598.142233 0.0012 MDMin: 89 16:34:56 -1598.142235 0.0015 MDMin: 90 16:34:57 -1598.142236 0.0017 MDMin: 91 16:34:58 -1598.142238 0.0014 MDMin: 92 16:34:58 -1598.142239 0.0017 MDMin: 93 16:34:59 -1598.142240 0.0016 MDMin: 94 16:35:00 -1598.142241 0.0011 MDMin: 95 16:35:01 -1598.142242 0.0013 MDMin: 96 16:35:02 -1598.142243 0.0014 MDMin: 97 16:35:04 -1598.142244 0.0011 MDMin: 98 16:35:04 -1598.142245 0.0011 MDMin: 99 16:35:05 -1598.142246 0.0006 Optimization terminated successfully. Current function value: 1598.139491 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1702791953402993 Migration Energy: 0.6579396879635624 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:35:09 -2764.202876 2.7346 MDMin: 1 16:35:09 -2764.690177 1.7008 MDMin: 2 16:35:11 -2765.089882 0.3425 MDMin: 3 16:35:12 -2765.164668 0.2912 MDMin: 4 16:35:13 -2765.194778 0.1506 MDMin: 5 16:35:14 -2765.210406 0.1519 MDMin: 6 16:35:15 -2765.219790 0.0633 MDMin: 7 16:35:16 -2765.226443 0.0698 MDMin: 8 16:35:17 -2765.231662 0.0683 MDMin: 9 16:35:18 -2765.235100 0.0767 MDMin: 10 16:35:19 -2765.237769 0.0371 MDMin: 11 16:35:20 -2765.239522 0.0301 MDMin: 12 16:35:21 -2765.241500 0.0393 MDMin: 13 16:35:21 -2765.243152 0.0636 MDMin: 14 16:35:22 -2765.244068 0.0402 MDMin: 15 16:35:23 -2765.244757 0.0224 MDMin: 16 16:35:24 -2765.245612 0.0226 MDMin: 17 16:35:25 -2765.246596 0.0313 MDMin: 18 16:35:26 -2765.247457 0.0512 MDMin: 19 16:35:27 -2765.247891 0.0304 MDMin: 20 16:35:27 -2765.248276 0.0173 MDMin: 21 16:35:28 -2765.248757 0.0186 MDMin: 22 16:35:30 -2765.249315 0.0277 MDMin: 23 16:35:31 -2765.249779 0.0367 MDMin: 24 16:35:32 -2765.250020 0.0161 MDMin: 25 16:35:33 -2765.250281 0.0121 MDMin: 26 16:35:33 -2765.250613 0.0133 MDMin: 27 16:35:34 -2765.250989 0.0186 MDMin: 28 16:35:35 -2765.251268 0.0242 MDMin: 29 16:35:36 -2765.251417 0.0100 MDMin: 30 16:35:38 -2765.251602 0.0084 MDMin: 31 16:35:38 -2765.251839 0.0093 MDMin: 32 16:35:39 -2765.252104 0.0127 MDMin: 33 16:35:40 -2765.252285 0.0145 MDMin: 34 16:35:41 -2765.252370 0.0069 MDMin: 35 16:35:42 -2765.252499 0.0066 MDMin: 36 16:35:43 -2765.252673 0.0064 MDMin: 37 16:35:43 -2765.252879 0.0076 MDMin: 38 16:35:45 -2765.253044 0.0152 MDMin: 39 16:35:45 -2765.253096 0.0050 MDMin: 40 16:35:46 -2765.253180 0.0049 MDMin: 41 16:35:46 -2765.253293 0.0046 MDMin: 42 16:35:48 -2765.253432 0.0046 MDMin: 43 16:35:48 -2765.253569 0.0100 MDMin: 44 16:35:49 -2765.253649 0.0131 MDMin: 45 16:35:51 -2765.253678 0.0087 MDMin: 46 16:35:52 -2765.253730 0.0037 MDMin: 47 16:35:53 -2765.253764 0.0036 MDMin: 48 16:35:53 -2765.253811 0.0033 MDMin: 49 16:35:54 -2765.253870 0.0036 MDMin: 50 16:35:55 -2765.253926 0.0043 MDMin: 51 16:35:56 -2765.253960 0.0037 MDMin: 52 16:35:56 -2765.253980 0.0028 MDMin: 53 16:35:57 -2765.254010 0.0027 MDMin: 54 16:35:58 -2765.254050 0.0026 MDMin: 55 16:35:59 -2765.254095 0.0037 MDMin: 56 16:35:59 -2765.254130 0.0066 MDMin: 57 16:36:01 -2765.254143 0.0022 MDMin: 58 16:36:01 -2765.254162 0.0022 MDMin: 59 16:36:02 -2765.254189 0.0021 MDMin: 60 16:36:03 -2765.254219 0.0039 MDMin: 61 16:36:04 -2765.254242 0.0062 MDMin: 62 16:36:05 -2765.254249 0.0018 MDMin: 63 16:36:05 -2765.254263 0.0018 MDMin: 64 16:36:06 -2765.254281 0.0018 MDMin: 65 16:36:07 -2765.254301 0.0036 MDMin: 66 16:36:08 -2765.254315 0.0043 MDMin: 67 16:36:09 -2765.254321 0.0015 MDMin: 68 16:36:09 -2765.254331 0.0015 MDMin: 69 16:36:10 -2765.254344 0.0021 MDMin: 70 16:36:11 -2765.254359 0.0035 MDMin: 71 16:36:11 -2765.254371 0.0054 MDMin: 72 16:36:12 -2765.254379 0.0014 MDMin: 73 16:36:13 -2765.254386 0.0014 MDMin: 74 16:36:13 -2765.254394 0.0019 MDMin: 75 16:36:14 -2765.254404 0.0028 MDMin: 76 16:36:15 -2765.254411 0.0035 MDMin: 77 16:36:16 -2765.254417 0.0017 MDMin: 78 16:36:16 -2765.254421 0.0016 MDMin: 79 16:36:17 -2765.254427 0.0028 MDMin: 80 16:36:17 -2765.254433 0.0057 MDMin: 81 16:36:18 -2765.254437 0.0059 MDMin: 82 16:36:19 -2765.254439 0.0015 MDMin: 83 16:36:20 -2765.254443 0.0014 MDMin: 84 16:36:21 -2765.254447 0.0025 MDMin: 85 16:36:21 -2765.254452 0.0052 MDMin: 86 16:36:22 -2765.254456 0.0055 MDMin: 87 16:36:23 -2765.254457 0.0011 MDMin: 88 16:36:24 -2765.254460 0.0012 MDMin: 89 16:36:24 -2765.254463 0.0019 MDMin: 90 16:36:24 -2765.254468 0.0042 MDMin: 91 16:36:25 -2765.254470 0.0051 MDMin: 92 16:36:26 -2765.254472 0.0008 Optimization terminated successfully. Current function value: 2765.251719 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1697189570190858 Migration Energy: 0.6569853676196544 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6599679080544547, 1.1716808062910786] [5, 0.6579396879635624, 1.1702791953402993] [6, 0.6569853676196544, 1.1697189570190858] [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: [0.6599679080544547, 0.6579396879635624] Fitting Results: (array([0.65581172, 0.26599608]), 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: [0.6579396879635624, 0.6569853676196544] Fitting Results: (array([0.65567449, 0.28314999]), 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: [0.6599679080544547, 0.6579396879635624, 0.6569853676196544] Fitting Results: (array([0.65575136, 0.27035828]), array([1.0207012e-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: [1.1716808062910786, 1.1702791953402993] Fitting Results: (array([1.16880865, 0.18381783]), 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: [1.1702791953402993, 1.1697189570190858] Fitting Results: (array([1.1689494 , 0.16622456]), 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: [1.1716808062910786, 1.1702791953402993, 1.1697189570190858] Fitting Results: (array([1.16887055, 0.1793439 ]), array([1.07365662e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6556744880263745, 7.687547231260972e-05] Vacancy Formation Energy: [1.1689493988855508, 7.884446091366293e-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" 0.6556744880263745 "source-unit" "eV" "source-std-uncert-value" 7.687547231260972e-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" 3.869337007403374 "source-unit" "angstrom" } "host-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "host-c" { "source-value" 3.869337007403374 "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" 1.1689493988855508 "source-unit" "eV" "source-std-uncert-value" 7.884446091366293e-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" 3.869337007403374 "source-unit" "angstrom" } "host-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "host-c" { "source-value" 3.869337007403374 "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" -12.825392460255335 "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" 3.869337007403374 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.869337007403374 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.869337007403374 "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" ] } } ]