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: Cu EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 fcc [3.615001678466797] 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 11:49:51 -900.160031 1.8115 MDMin: 1 11:49:51 -900.390376 1.3099 MDMin: 2 11:49:52 -900.678719 0.3397 MDMin: 3 11:49:52 -900.769222 0.1155 MDMin: 4 11:49:53 -900.789094 0.1502 MDMin: 5 11:49:53 -900.795760 0.0606 MDMin: 6 11:49:54 -900.800994 0.0569 MDMin: 7 11:49:55 -900.805669 0.0502 MDMin: 8 11:49:55 -900.809026 0.0695 MDMin: 9 11:49:56 -900.810652 0.0485 MDMin: 10 11:49:56 -900.811853 0.0312 MDMin: 11 11:49:57 -900.813177 0.0306 MDMin: 12 11:49:58 -900.814486 0.0432 MDMin: 13 11:49:58 -900.815454 0.0484 MDMin: 14 11:49:59 -900.815974 0.0237 MDMin: 15 11:49:59 -900.816539 0.0179 MDMin: 16 11:50:00 -900.817214 0.0217 MDMin: 17 11:50:00 -900.817835 0.0306 MDMin: 18 11:50:01 -900.818226 0.0257 MDMin: 19 11:50:01 -900.818481 0.0129 MDMin: 20 11:50:02 -900.818815 0.0121 MDMin: 21 11:50:03 -900.819220 0.0171 MDMin: 22 11:50:04 -900.819616 0.0285 MDMin: 23 11:50:05 -900.819814 0.0222 MDMin: 24 11:50:05 -900.819940 0.0096 MDMin: 25 11:50:06 -900.820128 0.0085 MDMin: 26 11:50:07 -900.820372 0.0087 MDMin: 27 11:50:07 -900.820640 0.0131 MDMin: 28 11:50:08 -900.820812 0.0231 MDMin: 29 11:50:09 -900.820852 0.0079 MDMin: 30 11:50:09 -900.820950 0.0072 MDMin: 31 11:50:10 -900.821048 0.0077 MDMin: 32 11:50:11 -900.821138 0.0084 MDMin: 33 11:50:11 -900.821205 0.0076 MDMin: 34 11:50:12 -900.821254 0.0053 MDMin: 35 11:50:12 -900.821313 0.0053 MDMin: 36 11:50:13 -900.821372 0.0054 MDMin: 37 11:50:13 -900.821426 0.0072 MDMin: 38 11:50:14 -900.821461 0.0048 MDMin: 39 11:50:15 -900.821489 0.0041 MDMin: 40 11:50:16 -900.821524 0.0034 MDMin: 41 11:50:16 -900.821559 0.0044 MDMin: 42 11:50:17 -900.821594 0.0051 MDMin: 43 11:50:17 -900.821612 0.0037 MDMin: 44 11:50:18 -900.821628 0.0026 MDMin: 45 11:50:19 -900.821648 0.0028 MDMin: 46 11:50:19 -900.821670 0.0027 MDMin: 47 11:50:20 -900.821691 0.0036 MDMin: 48 11:50:21 -900.821701 0.0025 MDMin: 49 11:50:21 -900.821711 0.0020 MDMin: 50 11:50:22 -900.821721 0.0021 MDMin: 51 11:50:22 -900.821735 0.0022 MDMin: 52 11:50:23 -900.821747 0.0037 MDMin: 53 11:50:24 -900.821753 0.0016 MDMin: 54 11:50:24 -900.821759 0.0017 MDMin: 55 11:50:25 -900.821766 0.0018 MDMin: 56 11:50:25 -900.821775 0.0022 MDMin: 57 11:50:26 -900.821782 0.0023 MDMin: 58 11:50:26 -900.821786 0.0014 MDMin: 59 11:50:27 -900.821790 0.0014 MDMin: 60 11:50:27 -900.821795 0.0017 MDMin: 61 11:50:28 -900.821801 0.0021 MDMin: 62 11:50:28 -900.821805 0.0020 MDMin: 63 11:50:29 -900.821809 0.0009 Optimization terminated successfully. Current function value: 900.818385 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2269453540977793 Migration Energy: 0.6546978711371594 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:31 -1763.919491 1.8137 MDMin: 1 11:50:31 -1764.150343 1.3108 MDMin: 2 11:50:32 -1764.438959 0.3392 MDMin: 3 11:50:33 -1764.529426 0.1151 MDMin: 4 11:50:34 -1764.549291 0.1502 MDMin: 5 11:50:35 -1764.555925 0.0605 MDMin: 6 11:50:35 -1764.561017 0.0571 MDMin: 7 11:50:36 -1764.565429 0.0502 MDMin: 8 11:50:36 -1764.568435 0.0684 MDMin: 9 11:50:37 -1764.569813 0.0431 MDMin: 10 11:50:38 -1764.570959 0.0298 MDMin: 11 11:50:38 -1764.572204 0.0303 MDMin: 12 11:50:39 -1764.573398 0.0449 MDMin: 13 11:50:40 -1764.574248 0.0465 MDMin: 14 11:50:41 -1764.574745 0.0209 MDMin: 15 11:50:41 -1764.575308 0.0169 MDMin: 16 11:50:42 -1764.575990 0.0197 MDMin: 17 11:50:43 -1764.576630 0.0312 MDMin: 18 11:50:44 -1764.577040 0.0267 MDMin: 19 11:50:44 -1764.577321 0.0140 MDMin: 20 11:50:45 -1764.577687 0.0126 MDMin: 21 11:50:46 -1764.578149 0.0194 MDMin: 22 11:50:46 -1764.578588 0.0312 MDMin: 23 11:50:47 -1764.578855 0.0267 MDMin: 24 11:50:47 -1764.579026 0.0100 MDMin: 25 11:50:48 -1764.579269 0.0086 MDMin: 26 11:50:49 -1764.579584 0.0104 MDMin: 27 11:50:49 -1764.579931 0.0197 MDMin: 28 11:50:50 -1764.580155 0.0281 MDMin: 29 11:50:50 -1764.580238 0.0075 MDMin: 30 11:50:51 -1764.580396 0.0068 MDMin: 31 11:50:52 -1764.580602 0.0070 MDMin: 32 11:50:52 -1764.580852 0.0096 MDMin: 33 11:50:53 -1764.581072 0.0253 MDMin: 34 11:50:54 -1764.581150 0.0101 MDMin: 35 11:50:55 -1764.581203 0.0055 MDMin: 36 11:50:55 -1764.581292 0.0050 MDMin: 37 11:50:56 -1764.581410 0.0050 MDMin: 38 11:50:56 -1764.581550 0.0042 MDMin: 39 11:50:57 -1764.581698 0.0101 MDMin: 40 11:50:58 -1764.581781 0.0177 MDMin: 41 11:50:59 -1764.581794 0.0107 MDMin: 42 11:51:00 -1764.581832 0.0045 MDMin: 43 11:51:00 -1764.581865 0.0034 MDMin: 44 11:51:01 -1764.581910 0.0037 MDMin: 45 11:51:02 -1764.581965 0.0061 MDMin: 46 11:51:03 -1764.582013 0.0108 MDMin: 47 11:51:04 -1764.582037 0.0055 MDMin: 48 11:51:05 -1764.582059 0.0031 MDMin: 49 11:51:05 -1764.582087 0.0030 MDMin: 50 11:51:06 -1764.582123 0.0036 MDMin: 51 11:51:07 -1764.582158 0.0062 MDMin: 52 11:51:07 -1764.582178 0.0052 MDMin: 53 11:51:08 -1764.582191 0.0025 MDMin: 54 11:51:08 -1764.582209 0.0024 MDMin: 55 11:51:09 -1764.582233 0.0023 MDMin: 56 11:51:09 -1764.582261 0.0032 MDMin: 57 11:51:10 -1764.582285 0.0052 MDMin: 58 11:51:11 -1764.582296 0.0020 MDMin: 59 11:51:11 -1764.582307 0.0019 MDMin: 60 11:51:12 -1764.582320 0.0019 MDMin: 61 11:51:13 -1764.582337 0.0026 MDMin: 62 11:51:14 -1764.582350 0.0039 MDMin: 63 11:51:14 -1764.582357 0.0017 MDMin: 64 11:51:15 -1764.582364 0.0015 MDMin: 65 11:51:15 -1764.582372 0.0016 MDMin: 66 11:51:16 -1764.582383 0.0020 MDMin: 67 11:51:16 -1764.582392 0.0025 MDMin: 68 11:51:17 -1764.582397 0.0014 MDMin: 69 11:51:18 -1764.582402 0.0014 MDMin: 70 11:51:18 -1764.582408 0.0017 MDMin: 71 11:51:19 -1764.582416 0.0013 MDMin: 72 11:51:20 -1764.582422 0.0015 MDMin: 73 11:51:21 -1764.582427 0.0014 MDMin: 74 11:51:21 -1764.582430 0.0012 MDMin: 75 11:51:22 -1764.582433 0.0014 MDMin: 76 11:51:23 -1764.582438 0.0019 MDMin: 77 11:51:24 -1764.582443 0.0024 MDMin: 78 11:51:24 -1764.582447 0.0020 MDMin: 79 11:51:25 -1764.582449 0.0010 Optimization terminated successfully. Current function value: 1764.578991 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2260860442895591 Migration Energy: 0.654977109176798 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:51:29 -3052.479589 1.8137 MDMin: 1 11:51:30 -3052.710460 1.3106 MDMin: 2 11:51:30 -3052.999005 0.3390 MDMin: 3 11:51:31 -3053.089531 0.1151 MDMin: 4 11:51:32 -3053.109449 0.1508 MDMin: 5 11:51:32 -3053.116048 0.0603 MDMin: 6 11:51:34 -3053.121147 0.0568 MDMin: 7 11:51:34 -3053.125572 0.0501 MDMin: 8 11:51:35 -3053.128562 0.0687 MDMin: 9 11:51:36 -3053.129888 0.0409 MDMin: 10 11:51:37 -3053.131006 0.0288 MDMin: 11 11:51:38 -3053.132221 0.0301 MDMin: 12 11:51:39 -3053.133379 0.0421 MDMin: 13 11:51:40 -3053.134189 0.0449 MDMin: 14 11:51:41 -3053.134636 0.0205 MDMin: 15 11:51:41 -3053.135151 0.0167 MDMin: 16 11:51:42 -3053.135781 0.0197 MDMin: 17 11:51:43 -3053.136371 0.0302 MDMin: 18 11:51:44 -3053.136744 0.0254 MDMin: 19 11:51:45 -3053.137000 0.0131 MDMin: 20 11:51:46 -3053.137335 0.0117 MDMin: 21 11:51:47 -3053.137763 0.0181 MDMin: 22 11:51:48 -3053.138175 0.0296 MDMin: 23 11:51:49 -3053.138429 0.0263 MDMin: 24 11:51:50 -3053.138586 0.0093 MDMin: 25 11:51:50 -3053.138815 0.0080 MDMin: 26 11:51:51 -3053.139116 0.0093 MDMin: 27 11:51:52 -3053.139460 0.0171 MDMin: 28 11:51:53 -3053.139701 0.0287 MDMin: 29 11:51:53 -3053.139789 0.0067 MDMin: 30 11:51:54 -3053.139948 0.0063 MDMin: 31 11:51:55 -3053.140162 0.0062 MDMin: 32 11:51:56 -3053.140423 0.0061 MDMin: 33 11:51:56 -3053.140707 0.0168 MDMin: 34 11:51:58 -3053.140877 0.0366 MDMin: 35 11:51:58 -3053.140900 0.0210 MDMin: 36 11:51:59 -3053.140975 0.0092 MDMin: 37 11:52:00 -3053.141042 0.0045 MDMin: 38 11:52:01 -3053.141135 0.0050 MDMin: 39 11:52:02 -3053.141256 0.0067 MDMin: 40 11:52:03 -3053.141377 0.0131 MDMin: 41 11:52:04 -3053.141453 0.0121 MDMin: 42 11:52:05 -3053.141491 0.0040 MDMin: 43 11:52:06 -3053.141553 0.0037 MDMin: 44 11:52:07 -3053.141639 0.0038 MDMin: 45 11:52:08 -3053.141745 0.0034 MDMin: 46 11:52:09 -3053.141856 0.0076 MDMin: 47 11:52:09 -3053.141930 0.0139 MDMin: 48 11:52:11 -3053.141946 0.0064 MDMin: 49 11:52:12 -3053.141983 0.0041 MDMin: 50 11:52:13 -3053.142019 0.0028 MDMin: 51 11:52:14 -3053.142061 0.0033 MDMin: 52 11:52:15 -3053.142109 0.0038 MDMin: 53 11:52:16 -3053.142148 0.0047 MDMin: 54 11:52:17 -3053.142175 0.0037 MDMin: 55 11:52:18 -3053.142200 0.0029 MDMin: 56 11:52:19 -3053.142230 0.0037 MDMin: 57 11:52:19 -3053.142262 0.0056 MDMin: 58 11:52:20 -3053.142289 0.0067 MDMin: 59 11:52:21 -3053.142306 0.0033 MDMin: 60 11:52:22 -3053.142326 0.0027 MDMin: 61 11:52:23 -3053.142350 0.0031 MDMin: 62 11:52:24 -3053.142376 0.0050 MDMin: 63 11:52:25 -3053.142397 0.0053 MDMin: 64 11:52:25 -3053.142410 0.0025 MDMin: 65 11:52:26 -3053.142426 0.0020 MDMin: 66 11:52:26 -3053.142446 0.0025 MDMin: 67 11:52:27 -3053.142467 0.0037 MDMin: 68 11:52:27 -3053.142485 0.0045 MDMin: 69 11:52:28 -3053.142494 0.0018 MDMin: 70 11:52:29 -3053.142507 0.0018 MDMin: 71 11:52:30 -3053.142522 0.0018 MDMin: 72 11:52:30 -3053.142541 0.0028 MDMin: 73 11:52:31 -3053.142555 0.0037 MDMin: 74 11:52:31 -3053.142563 0.0016 MDMin: 75 11:52:32 -3053.142572 0.0015 MDMin: 76 11:52:32 -3053.142584 0.0018 MDMin: 77 11:52:32 -3053.142599 0.0020 MDMin: 78 11:52:33 -3053.142611 0.0029 MDMin: 79 11:52:33 -3053.142617 0.0014 MDMin: 80 11:52:34 -3053.142623 0.0014 MDMin: 81 11:52:35 -3053.142632 0.0013 MDMin: 82 11:52:36 -3053.142642 0.0015 MDMin: 83 11:52:36 -3053.142652 0.0024 MDMin: 84 11:52:36 -3053.142658 0.0015 MDMin: 85 11:52:37 -3053.142662 0.0013 MDMin: 86 11:52:37 -3053.142668 0.0015 MDMin: 87 11:52:37 -3053.142676 0.0020 MDMin: 88 11:52:37 -3053.142683 0.0025 MDMin: 89 11:52:38 -3053.142689 0.0026 MDMin: 90 11:52:38 -3053.142693 0.0010 MDMin: 91 11:52:38 -3053.142696 0.0014 MDMin: 92 11:52:38 -3053.142702 0.0016 MDMin: 93 11:52:39 -3053.142707 0.0021 MDMin: 94 11:52:40 -3053.142711 0.0020 MDMin: 95 11:52:41 -3053.142714 0.0010 MDMin: 96 11:52:42 -3053.142718 0.0014 MDMin: 97 11:52:42 -3053.142721 0.0016 MDMin: 98 11:52:43 -3053.142726 0.0015 MDMin: 99 11:52:45 -3053.142729 0.0018 MDMin: 100 11:52:45 -3053.142732 0.0010 MDMin: 101 11:52:46 -3053.142734 0.0014 MDMin: 102 11:52:47 -3053.142737 0.0016 MDMin: 103 11:52:48 -3053.142741 0.0011 MDMin: 104 11:52:48 -3053.142744 0.0014 MDMin: 105 11:52:49 -3053.142746 0.0011 MDMin: 106 11:52:49 -3053.142748 0.0013 MDMin: 107 11:52:50 -3053.142750 0.0014 MDMin: 108 11:52:51 -3053.142753 0.0007 Optimization terminated successfully. Current function value: 3053.139268 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2257513742870287 Migration Energy: 0.6550746849834468 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6546978711371594, 1.2269453540977793] [5, 0.654977109176798, 1.2260860442895591] [6, 0.6550746849834468, 1.2257513742870287] [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: [0.6546978711371594, 0.654977109176798] Fitting Results: (array([ 0.65527008, -0.03662138]), 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: [0.654977109176798, 0.6550746849834468] Fitting Results: (array([ 0.65520872, -0.02895106]), 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: [0.6546978711371594, 0.654977109176798, 0.6550746849834468] Fitting Results: (array([ 0.65524309, -0.03467084]), array([2.040793e-10]), 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: [1.2269453540977793, 1.2260860442895591] Fitting Results: (array([1.22518447, 0.11269637]), 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: [1.2260860442895591, 1.2257513742870287] Fitting Results: (array([1.22529166, 0.09929769]), 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: [1.2269453540977793, 1.2260860442895591, 1.2257513742870287] Fitting Results: (array([1.22523162, 0.10928911]), array([6.22724361e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6552087176848876, 3.437462454092266e-05] Vacancy Formation Energy: [1.2252916627450918, 6.004632223266526e-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" 0.6552087176848876 "source-unit" "eV" "source-std-uncert-value" 3.437462454092266e-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" 3.615001678466797 "source-unit" "angstrom" } "host-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "host-c" { "source-value" 3.615001678466797 "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" [ "Cu" ] } } { "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" 1.2252916627450918 "source-unit" "eV" "source-std-uncert-value" 6.004632223266526e-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" 3.615001678466797 "source-unit" "angstrom" } "host-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "host-c" { "source-value" 3.615001678466797 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000436628458 "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" 3.615001678466797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615001678466797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615001678466797 "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" [ "Cu" ] } } ]