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_GolaPastewka_2018_CuAu__MO_426403318662_000 fcc [3.613580609858036] 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 11:49:49 -900.192202 2.0239 MDMin: 1 11:49:50 -900.474670 1.3867 MDMin: 2 11:49:50 -900.781902 0.3028 MDMin: 3 11:49:51 -900.864137 0.1676 MDMin: 4 11:49:52 -900.881813 0.1388 MDMin: 5 11:49:53 -900.893626 0.0554 MDMin: 6 11:49:53 -900.899960 0.0473 MDMin: 7 11:49:54 -900.906108 0.0441 MDMin: 8 11:49:54 -900.910771 0.0859 MDMin: 9 11:49:55 -900.912364 0.0476 MDMin: 10 11:49:55 -900.913408 0.0262 MDMin: 11 11:49:56 -900.914860 0.0244 MDMin: 12 11:49:57 -900.916531 0.0352 MDMin: 13 11:49:57 -900.917991 0.0744 MDMin: 14 11:49:58 -900.918560 0.0349 MDMin: 15 11:49:59 -900.919038 0.0166 MDMin: 16 11:49:59 -900.919683 0.0184 MDMin: 17 11:50:00 -900.920434 0.0279 MDMin: 18 11:50:01 -900.921042 0.0424 MDMin: 19 11:50:01 -900.921302 0.0155 MDMin: 20 11:50:02 -900.921643 0.0135 MDMin: 21 11:50:02 -900.922076 0.0167 MDMin: 22 11:50:03 -900.922542 0.0261 MDMin: 23 11:50:04 -900.922807 0.0285 MDMin: 24 11:50:04 -900.922943 0.0109 MDMin: 25 11:50:05 -900.923173 0.0097 MDMin: 26 11:50:05 -900.923472 0.0097 MDMin: 27 11:50:06 -900.923827 0.0110 MDMin: 28 11:50:06 -900.924099 0.0261 MDMin: 29 11:50:07 -900.924164 0.0077 MDMin: 30 11:50:08 -900.924290 0.0067 MDMin: 31 11:50:08 -900.924440 0.0073 MDMin: 32 11:50:09 -900.924587 0.0120 MDMin: 33 11:50:09 -900.924659 0.0114 MDMin: 34 11:50:10 -900.924689 0.0057 MDMin: 35 11:50:11 -900.924746 0.0050 MDMin: 36 11:50:12 -900.924827 0.0051 MDMin: 37 11:50:13 -900.924912 0.0066 MDMin: 38 11:50:13 -900.924975 0.0122 MDMin: 39 11:50:14 -900.924989 0.0044 MDMin: 40 11:50:15 -900.925022 0.0038 MDMin: 41 11:50:15 -900.925059 0.0048 MDMin: 42 11:50:16 -900.925090 0.0053 MDMin: 43 11:50:16 -900.925114 0.0042 MDMin: 44 11:50:17 -900.925131 0.0029 MDMin: 45 11:50:18 -900.925154 0.0031 MDMin: 46 11:50:18 -900.925176 0.0035 MDMin: 47 11:50:19 -900.925197 0.0038 MDMin: 48 11:50:20 -900.925209 0.0026 MDMin: 49 11:50:20 -900.925221 0.0024 MDMin: 50 11:50:21 -900.925235 0.0024 MDMin: 51 11:50:21 -900.925249 0.0027 MDMin: 52 11:50:22 -900.925260 0.0032 MDMin: 53 11:50:23 -900.925266 0.0019 MDMin: 54 11:50:23 -900.925274 0.0019 MDMin: 55 11:50:24 -900.925284 0.0021 MDMin: 56 11:50:24 -900.925293 0.0028 MDMin: 57 11:50:25 -900.925300 0.0019 MDMin: 58 11:50:26 -900.925304 0.0016 MDMin: 59 11:50:26 -900.925309 0.0017 MDMin: 60 11:50:26 -900.925317 0.0016 MDMin: 61 11:50:27 -900.925324 0.0020 MDMin: 62 11:50:28 -900.925328 0.0015 MDMin: 63 11:50:28 -900.925331 0.0011 MDMin: 64 11:50:29 -900.925335 0.0016 MDMin: 65 11:50:29 -900.925340 0.0020 MDMin: 66 11:50:29 -900.925346 0.0013 MDMin: 67 11:50:30 -900.925349 0.0010 MDMin: 68 11:50:30 -900.925352 0.0016 MDMin: 69 11:50:31 -900.925355 0.0015 MDMin: 70 11:50:31 -900.925359 0.0010 MDMin: 71 11:50:31 -900.925363 0.0009 Optimization terminated successfully. Current function value: 900.921590 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2736385686322365 Migration Energy: 0.6887760857882768 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:34 -1764.127102 2.0268 MDMin: 1 11:50:35 -1764.410311 1.3879 MDMin: 2 11:50:35 -1764.717907 0.3024 MDMin: 3 11:50:36 -1764.800039 0.1692 MDMin: 4 11:50:37 -1764.817699 0.1394 MDMin: 5 11:50:37 -1764.829625 0.0552 MDMin: 6 11:50:38 -1764.835938 0.0471 MDMin: 7 11:50:39 -1764.841932 0.0444 MDMin: 8 11:50:39 -1764.846260 0.0872 MDMin: 9 11:50:40 -1764.847533 0.0414 MDMin: 10 11:50:41 -1764.848645 0.0267 MDMin: 11 11:50:41 -1764.850020 0.0273 MDMin: 12 11:50:42 -1764.851486 0.0384 MDMin: 13 11:50:43 -1764.852605 0.0668 MDMin: 14 11:50:43 -1764.853089 0.0229 MDMin: 15 11:50:44 -1764.853684 0.0190 MDMin: 16 11:50:44 -1764.854422 0.0270 MDMin: 17 11:50:45 -1764.855126 0.0363 MDMin: 18 11:50:45 -1764.855571 0.0311 MDMin: 19 11:50:46 -1764.855891 0.0153 MDMin: 20 11:50:47 -1764.856314 0.0135 MDMin: 21 11:50:47 -1764.856849 0.0238 MDMin: 22 11:50:48 -1764.857330 0.0349 MDMin: 23 11:50:49 -1764.857599 0.0233 MDMin: 24 11:50:49 -1764.857825 0.0116 MDMin: 25 11:50:50 -1764.858128 0.0113 MDMin: 26 11:50:50 -1764.858504 0.0157 MDMin: 27 11:50:51 -1764.858850 0.0272 MDMin: 28 11:50:52 -1764.859025 0.0146 MDMin: 29 11:50:52 -1764.859180 0.0083 MDMin: 30 11:50:53 -1764.859389 0.0092 MDMin: 31 11:50:54 -1764.859654 0.0110 MDMin: 32 11:50:54 -1764.859892 0.0197 MDMin: 33 11:50:55 -1764.860019 0.0108 MDMin: 34 11:50:55 -1764.860120 0.0076 MDMin: 35 11:50:56 -1764.860258 0.0065 MDMin: 36 11:50:56 -1764.860441 0.0077 MDMin: 37 11:50:57 -1764.860615 0.0132 MDMin: 38 11:50:58 -1764.860712 0.0111 MDMin: 39 11:50:59 -1764.860769 0.0056 MDMin: 40 11:50:59 -1764.860857 0.0057 MDMin: 41 11:51:00 -1764.860983 0.0051 MDMin: 42 11:51:01 -1764.861125 0.0064 MDMin: 43 11:51:01 -1764.861248 0.0156 MDMin: 44 11:51:02 -1764.861285 0.0046 MDMin: 45 11:51:02 -1764.861338 0.0044 MDMin: 46 11:51:03 -1764.861416 0.0042 MDMin: 47 11:51:04 -1764.861507 0.0041 MDMin: 48 11:51:04 -1764.861602 0.0072 MDMin: 49 11:51:05 -1764.861655 0.0109 MDMin: 50 11:51:05 -1764.861666 0.0066 MDMin: 51 11:51:06 -1764.861692 0.0038 MDMin: 52 11:51:07 -1764.861717 0.0033 MDMin: 53 11:51:07 -1764.861749 0.0034 MDMin: 54 11:51:08 -1764.861783 0.0062 MDMin: 55 11:51:08 -1764.861810 0.0077 MDMin: 56 11:51:09 -1764.861823 0.0028 MDMin: 57 11:51:09 -1764.861842 0.0028 MDMin: 58 11:51:10 -1764.861867 0.0033 MDMin: 59 11:51:11 -1764.861892 0.0052 MDMin: 60 11:51:11 -1764.861911 0.0057 MDMin: 61 11:51:11 -1764.861921 0.0024 MDMin: 62 11:51:12 -1764.861934 0.0023 MDMin: 63 11:51:12 -1764.861954 0.0023 MDMin: 64 11:51:13 -1764.861978 0.0039 MDMin: 65 11:51:14 -1764.861992 0.0050 MDMin: 66 11:51:14 -1764.861999 0.0020 MDMin: 67 11:51:15 -1764.862010 0.0018 MDMin: 68 11:51:15 -1764.862025 0.0018 MDMin: 69 11:51:16 -1764.862041 0.0028 MDMin: 70 11:51:17 -1764.862056 0.0054 MDMin: 71 11:51:18 -1764.862060 0.0016 MDMin: 72 11:51:18 -1764.862068 0.0015 MDMin: 73 11:51:19 -1764.862077 0.0019 MDMin: 74 11:51:20 -1764.862088 0.0029 MDMin: 75 11:51:20 -1764.862096 0.0036 MDMin: 76 11:51:21 -1764.862099 0.0013 MDMin: 77 11:51:21 -1764.862104 0.0012 MDMin: 78 11:51:22 -1764.862111 0.0018 MDMin: 79 11:51:22 -1764.862118 0.0025 MDMin: 80 11:51:23 -1764.862123 0.0021 MDMin: 81 11:51:24 -1764.862125 0.0011 MDMin: 82 11:51:24 -1764.862129 0.0011 MDMin: 83 11:51:25 -1764.862135 0.0010 Optimization terminated successfully. Current function value: 1764.858338 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2730173798954638 Migration Energy: 0.6887163207511549 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:51:26 -3052.951070 2.0246 MDMin: 1 11:51:27 -3053.233767 1.3866 MDMin: 2 11:51:27 -3053.540837 0.3018 MDMin: 3 11:51:28 -3053.622776 0.1688 MDMin: 4 11:51:29 -3053.640399 0.1390 MDMin: 5 11:51:29 -3053.652291 0.0552 MDMin: 6 11:51:30 -3053.658609 0.0471 MDMin: 7 11:51:31 -3053.664615 0.0443 MDMin: 8 11:51:32 -3053.668940 0.0872 MDMin: 9 11:51:32 -3053.670191 0.0411 MDMin: 10 11:51:33 -3053.671281 0.0266 MDMin: 11 11:51:34 -3053.672619 0.0271 MDMin: 12 11:51:35 -3053.674026 0.0382 MDMin: 13 11:51:36 -3053.675071 0.0649 MDMin: 14 11:51:37 -3053.675514 0.0219 MDMin: 15 11:51:38 -3053.676082 0.0181 MDMin: 16 11:51:39 -3053.676788 0.0265 MDMin: 17 11:51:39 -3053.677444 0.0362 MDMin: 18 11:51:40 -3053.677840 0.0289 MDMin: 19 11:51:40 -3053.678136 0.0144 MDMin: 20 11:51:41 -3053.678530 0.0129 MDMin: 21 11:51:41 -3053.679032 0.0231 MDMin: 22 11:51:43 -3053.679478 0.0340 MDMin: 23 11:51:43 -3053.679723 0.0218 MDMin: 24 11:51:44 -3053.679937 0.0109 MDMin: 25 11:51:45 -3053.680226 0.0110 MDMin: 26 11:51:46 -3053.680581 0.0155 MDMin: 27 11:51:47 -3053.680913 0.0263 MDMin: 28 11:51:47 -3053.681083 0.0144 MDMin: 29 11:51:48 -3053.681237 0.0079 MDMin: 30 11:51:49 -3053.681445 0.0086 MDMin: 31 11:51:50 -3053.681706 0.0109 MDMin: 32 11:51:50 -3053.681954 0.0193 MDMin: 33 11:51:51 -3053.682086 0.0112 MDMin: 34 11:51:52 -3053.682191 0.0072 MDMin: 35 11:51:52 -3053.682340 0.0060 MDMin: 36 11:51:53 -3053.682534 0.0077 MDMin: 37 11:51:54 -3053.682728 0.0133 MDMin: 38 11:51:54 -3053.682845 0.0124 MDMin: 39 11:51:55 -3053.682909 0.0052 MDMin: 40 11:51:56 -3053.683014 0.0054 MDMin: 41 11:51:57 -3053.683161 0.0048 MDMin: 42 11:51:57 -3053.683333 0.0068 MDMin: 43 11:51:58 -3053.683487 0.0153 MDMin: 44 11:51:59 -3053.683540 0.0048 MDMin: 45 11:51:59 -3053.683603 0.0042 MDMin: 46 11:52:00 -3053.683695 0.0045 MDMin: 47 11:52:01 -3053.683806 0.0044 MDMin: 48 11:52:01 -3053.683907 0.0081 MDMin: 49 11:52:02 -3053.683952 0.0039 MDMin: 50 11:52:03 -3053.683992 0.0038 MDMin: 51 11:52:03 -3053.684050 0.0034 MDMin: 52 11:52:04 -3053.684124 0.0037 MDMin: 53 11:52:05 -3053.684198 0.0068 MDMin: 54 11:52:05 -3053.684241 0.0059 MDMin: 55 11:52:06 -3053.684266 0.0031 MDMin: 56 11:52:07 -3053.684304 0.0031 MDMin: 57 11:52:08 -3053.684359 0.0029 MDMin: 58 11:52:09 -3053.684419 0.0055 MDMin: 59 11:52:09 -3053.684469 0.0125 MDMin: 60 11:52:10 -3053.684485 0.0027 MDMin: 61 11:52:10 -3053.684514 0.0026 MDMin: 62 11:52:10 -3053.684552 0.0025 MDMin: 63 11:52:10 -3053.684601 0.0039 MDMin: 64 11:52:10 -3053.684638 0.0099 MDMin: 65 11:52:10 -3053.684651 0.0024 MDMin: 66 11:52:10 -3053.684669 0.0022 MDMin: 67 11:52:10 -3053.684699 0.0023 MDMin: 68 11:52:11 -3053.684731 0.0035 MDMin: 69 11:52:11 -3053.684760 0.0069 MDMin: 70 11:52:11 -3053.684770 0.0020 MDMin: 71 11:52:11 -3053.684785 0.0020 MDMin: 72 11:52:11 -3053.684805 0.0019 MDMin: 73 11:52:11 -3053.684829 0.0026 MDMin: 74 11:52:12 -3053.684854 0.0032 MDMin: 75 11:52:12 -3053.684864 0.0019 MDMin: 76 11:52:12 -3053.684872 0.0016 MDMin: 77 11:52:12 -3053.684884 0.0016 MDMin: 78 11:52:13 -3053.684900 0.0017 MDMin: 79 11:52:13 -3053.684917 0.0027 MDMin: 80 11:52:14 -3053.684934 0.0023 MDMin: 81 11:52:15 -3053.684939 0.0014 MDMin: 82 11:52:15 -3053.684947 0.0014 MDMin: 83 11:52:16 -3053.684959 0.0014 MDMin: 84 11:52:17 -3053.684972 0.0017 MDMin: 85 11:52:17 -3053.684983 0.0033 MDMin: 86 11:52:19 -3053.684987 0.0012 MDMin: 87 11:52:19 -3053.684993 0.0012 MDMin: 88 11:52:20 -3053.685002 0.0013 MDMin: 89 11:52:20 -3053.685011 0.0030 MDMin: 90 11:52:21 -3053.685017 0.0039 MDMin: 91 11:52:22 -3053.685019 0.0011 MDMin: 92 11:52:22 -3053.685024 0.0016 MDMin: 93 11:52:23 -3053.685030 0.0019 MDMin: 94 11:52:24 -3053.685038 0.0021 MDMin: 95 11:52:24 -3053.685044 0.0032 MDMin: 96 11:52:25 -3053.685046 0.0010 Optimization terminated successfully. Current function value: 3053.681227 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2727616162283084 Migration Energy: 0.6887398469575601 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6887760857882768, 1.2736385686322365] [5, 0.6887163207511549, 1.2730173798954638] [6, 0.6887398469575601, 1.2727616162283084] [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: [0.6887760857882768, 0.6887163207511549] Fitting Results: (array([0.68865362, 0.00783804]), 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: [0.6887163207511549, 0.6887398469575601] Fitting Results: (array([ 0.68877216, -0.0069803 ]), 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: [0.6887760857882768, 0.6887163207511549, 0.6887398469575601] Fitting Results: (array([0.68870575, 0.00406976]), array([7.61677775e-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: [1.2736385686322365, 1.2730173798954638] Fitting Results: (array([1.27236564, 0.08146738]), 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: [1.2730173798954638, 1.2727616162283084] Fitting Results: (array([1.27241029, 0.07588592]), 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: [1.2736385686322365, 1.2730173798954638, 1.2727616162283084] Fitting Results: (array([1.27238528, 0.08004802]), array([1.08060392e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.68877216317515, 6.640856968687103e-05] Vacancy Formation Energy: [1.2724102925096883, 2.5013343860624815e-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" 0.68877216317515 "source-unit" "eV" "source-std-uncert-value" 6.640856968687103e-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" 3.613580609858036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613580609858036 "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" 1.2724102925096883 "source-unit" "eV" "source-std-uncert-value" 2.5013343860624815e-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" 3.613580609858036 "source-unit" "angstrom" } "host-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "host-c" { "source-value" 3.613580609858036 "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" -14.162886343920697 "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" 3.613580609858036 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.613580609858036 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.613580609858036 "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" ] } } ]