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_WuTrinkle_2009_CuAg__MO_270337113239_005 fcc [3.492127545177937] 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 -845.028082 1.3191 MDMin: 1 11:49:50 -845.155798 1.0370 MDMin: 2 11:49:51 -845.357470 0.4158 MDMin: 3 11:49:52 -845.442844 0.1244 MDMin: 4 11:49:53 -845.466258 0.1221 MDMin: 5 11:49:55 -845.475677 0.0520 MDMin: 6 11:49:56 -845.481145 0.0473 MDMin: 7 11:49:57 -845.485437 0.0317 MDMin: 8 11:49:58 -845.488791 0.0359 MDMin: 9 11:49:59 -845.490983 0.0425 MDMin: 10 11:50:01 -845.492299 0.0238 MDMin: 11 11:50:02 -845.493231 0.0204 MDMin: 12 11:50:03 -845.494236 0.0197 MDMin: 13 11:50:04 -845.495232 0.0267 MDMin: 14 11:50:05 -845.496014 0.0325 MDMin: 15 11:50:07 -845.496501 0.0164 MDMin: 16 11:50:08 -845.496970 0.0137 MDMin: 17 11:50:09 -845.497513 0.0131 MDMin: 18 11:50:10 -845.498078 0.0152 MDMin: 19 11:50:11 -845.498601 0.0190 MDMin: 20 11:50:11 -845.498926 0.0141 MDMin: 21 11:50:13 -845.499168 0.0103 MDMin: 22 11:50:14 -845.499459 0.0095 MDMin: 23 11:50:14 -845.499799 0.0094 MDMin: 24 11:50:15 -845.500139 0.0105 MDMin: 25 11:50:16 -845.500413 0.0142 MDMin: 26 11:50:17 -845.500550 0.0081 MDMin: 27 11:50:19 -845.500703 0.0075 MDMin: 28 11:50:20 -845.500894 0.0072 MDMin: 29 11:50:21 -845.501106 0.0070 MDMin: 30 11:50:22 -845.501305 0.0077 MDMin: 31 11:50:24 -845.501431 0.0089 MDMin: 32 11:50:25 -845.501491 0.0058 MDMin: 33 11:50:26 -845.501580 0.0056 MDMin: 34 11:50:27 -845.501693 0.0053 MDMin: 35 11:50:28 -845.501819 0.0049 MDMin: 36 11:50:29 -845.501965 0.0045 MDMin: 37 11:50:30 -845.502095 0.0062 MDMin: 38 11:50:31 -845.502151 0.0064 MDMin: 39 11:50:32 -845.502159 0.0048 MDMin: 40 11:50:33 -845.502181 0.0035 MDMin: 41 11:50:34 -845.502215 0.0034 MDMin: 42 11:50:35 -845.502258 0.0032 MDMin: 43 11:50:36 -845.502311 0.0030 MDMin: 44 11:50:37 -845.502362 0.0032 MDMin: 45 11:50:39 -845.502414 0.0045 MDMin: 46 11:50:39 -845.502437 0.0031 MDMin: 47 11:50:40 -845.502442 0.0024 MDMin: 48 11:50:40 -845.502453 0.0022 MDMin: 49 11:50:41 -845.502468 0.0020 MDMin: 50 11:50:42 -845.502488 0.0019 MDMin: 51 11:50:43 -845.502506 0.0021 MDMin: 52 11:50:44 -845.502527 0.0033 MDMin: 53 11:50:45 -845.502536 0.0025 MDMin: 54 11:50:46 -845.502541 0.0015 MDMin: 55 11:50:47 -845.502547 0.0014 MDMin: 56 11:50:48 -845.502557 0.0014 MDMin: 57 11:50:50 -845.502566 0.0017 MDMin: 58 11:50:51 -845.502578 0.0024 MDMin: 59 11:50:51 -845.502587 0.0027 MDMin: 60 11:50:52 -845.502591 0.0014 MDMin: 61 11:50:54 -845.502595 0.0012 MDMin: 62 11:50:55 -845.502600 0.0013 MDMin: 63 11:50:56 -845.502606 0.0017 MDMin: 64 11:50:57 -845.502611 0.0023 MDMin: 65 11:50:58 -845.502617 0.0027 MDMin: 66 11:50:59 -845.502621 0.0011 MDMin: 67 11:50:59 -845.502622 0.0010 MDMin: 68 11:51:00 -845.502625 0.0011 MDMin: 69 11:51:01 -845.502627 0.0013 MDMin: 70 11:51:02 -845.502630 0.0015 MDMin: 71 11:51:03 -845.502633 0.0015 MDMin: 72 11:51:04 -845.502635 0.0007 Optimization terminated successfully. Current function value: 845.500229 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8432349918186901 Migration Energy: 0.4264864172731677 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:51:09 -1655.269787 1.3211 MDMin: 1 11:51:11 -1655.397900 1.0383 MDMin: 2 11:51:12 -1655.599960 0.4148 MDMin: 3 11:51:13 -1655.685456 0.1246 MDMin: 4 11:51:13 -1655.708938 0.1220 MDMin: 5 11:51:15 -1655.718365 0.0517 MDMin: 6 11:51:16 -1655.723834 0.0471 MDMin: 7 11:51:17 -1655.728083 0.0318 MDMin: 8 11:51:19 -1655.731298 0.0377 MDMin: 9 11:51:19 -1655.733296 0.0577 MDMin: 10 11:51:21 -1655.734298 0.0263 MDMin: 11 11:51:22 -1655.735119 0.0205 MDMin: 12 11:51:24 -1655.736044 0.0212 MDMin: 13 11:51:26 -1655.736968 0.0271 MDMin: 14 11:51:27 -1655.737681 0.0329 MDMin: 15 11:51:28 -1655.738120 0.0157 MDMin: 16 11:51:29 -1655.738571 0.0126 MDMin: 17 11:51:31 -1655.739108 0.0121 MDMin: 18 11:51:31 -1655.739695 0.0171 MDMin: 19 11:51:32 -1655.740221 0.0204 MDMin: 20 11:51:33 -1655.740569 0.0194 MDMin: 21 11:51:34 -1655.740814 0.0102 MDMin: 22 11:51:36 -1655.741113 0.0086 MDMin: 23 11:51:38 -1655.741478 0.0094 MDMin: 24 11:51:39 -1655.741872 0.0115 MDMin: 25 11:51:41 -1655.742210 0.0157 MDMin: 26 11:51:42 -1655.742398 0.0104 MDMin: 27 11:51:43 -1655.742550 0.0077 MDMin: 28 11:51:44 -1655.742746 0.0068 MDMin: 29 11:51:46 -1655.742984 0.0071 MDMin: 30 11:51:47 -1655.743237 0.0080 MDMin: 31 11:51:48 -1655.743473 0.0114 MDMin: 32 11:51:49 -1655.743590 0.0074 MDMin: 33 11:51:50 -1655.743681 0.0060 MDMin: 34 11:51:52 -1655.743801 0.0055 MDMin: 35 11:51:52 -1655.743948 0.0056 MDMin: 36 11:51:53 -1655.744122 0.0052 MDMin: 37 11:51:53 -1655.744286 0.0071 MDMin: 38 11:51:55 -1655.744376 0.0074 MDMin: 39 11:51:55 -1655.744420 0.0045 MDMin: 40 11:51:56 -1655.744489 0.0044 MDMin: 41 11:51:57 -1655.744578 0.0042 MDMin: 42 11:51:59 -1655.744690 0.0041 MDMin: 43 11:51:59 -1655.744810 0.0036 MDMin: 44 11:52:00 -1655.744937 0.0042 MDMin: 45 11:52:01 -1655.745032 0.0103 MDMin: 46 11:52:02 -1655.745045 0.0048 MDMin: 47 11:52:03 -1655.745076 0.0034 MDMin: 48 11:52:04 -1655.745109 0.0030 MDMin: 49 11:52:05 -1655.745151 0.0031 MDMin: 50 11:52:05 -1655.745198 0.0028 MDMin: 51 11:52:06 -1655.745248 0.0031 MDMin: 52 11:52:07 -1655.745283 0.0032 MDMin: 53 11:52:09 -1655.745302 0.0026 MDMin: 54 11:52:10 -1655.745323 0.0024 MDMin: 55 11:52:10 -1655.745352 0.0024 MDMin: 56 11:52:12 -1655.745384 0.0023 MDMin: 57 11:52:13 -1655.745417 0.0046 MDMin: 58 11:52:14 -1655.745436 0.0042 MDMin: 59 11:52:15 -1655.745446 0.0020 MDMin: 60 11:52:17 -1655.745460 0.0020 MDMin: 61 11:52:18 -1655.745480 0.0019 MDMin: 62 11:52:19 -1655.745503 0.0018 MDMin: 63 11:52:20 -1655.745530 0.0026 MDMin: 64 11:52:21 -1655.745552 0.0040 MDMin: 65 11:52:22 -1655.745569 0.0027 MDMin: 66 11:52:23 -1655.745574 0.0015 MDMin: 67 11:52:24 -1655.745583 0.0015 MDMin: 68 11:52:25 -1655.745593 0.0014 MDMin: 69 11:52:25 -1655.745604 0.0014 MDMin: 70 11:52:26 -1655.745618 0.0019 MDMin: 71 11:52:26 -1655.745628 0.0027 MDMin: 72 11:52:28 -1655.745634 0.0012 MDMin: 73 11:52:29 -1655.745639 0.0012 MDMin: 74 11:52:29 -1655.745646 0.0012 MDMin: 75 11:52:30 -1655.745653 0.0013 MDMin: 76 11:52:31 -1655.745661 0.0021 MDMin: 77 11:52:32 -1655.745666 0.0020 MDMin: 78 11:52:33 -1655.745669 0.0011 MDMin: 79 11:52:34 -1655.745673 0.0010 Optimization terminated successfully. Current function value: 1655.743259 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8427028979799616 Migration Energy: 0.426608933501484 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:37 -2863.992274 1.3224 MDMin: 1 11:52:39 -2864.120599 1.0393 MDMin: 2 11:52:40 -2864.322932 0.4151 MDMin: 3 11:52:42 -2864.408332 0.1243 MDMin: 4 11:52:43 -2864.431664 0.1217 MDMin: 5 11:52:44 -2864.441042 0.0511 MDMin: 6 11:52:45 -2864.446510 0.0470 MDMin: 7 11:52:46 -2864.450764 0.0319 MDMin: 8 11:52:47 -2864.453968 0.0379 MDMin: 9 11:52:48 -2864.455948 0.0559 MDMin: 10 11:52:49 -2864.456938 0.0251 MDMin: 11 11:52:50 -2864.457755 0.0202 MDMin: 12 11:52:51 -2864.458669 0.0211 MDMin: 13 11:52:52 -2864.459568 0.0275 MDMin: 14 11:52:54 -2864.460236 0.0323 MDMin: 15 11:52:55 -2864.460638 0.0141 MDMin: 16 11:52:57 -2864.461070 0.0120 MDMin: 17 11:52:58 -2864.461588 0.0118 MDMin: 18 11:52:59 -2864.462150 0.0172 MDMin: 19 11:53:00 -2864.462635 0.0209 MDMin: 20 11:53:01 -2864.462936 0.0178 MDMin: 21 11:53:02 -2864.463158 0.0097 MDMin: 22 11:53:03 -2864.463437 0.0081 MDMin: 23 11:53:04 -2864.463776 0.0088 MDMin: 24 11:53:05 -2864.464144 0.0114 MDMin: 25 11:53:06 -2864.464454 0.0161 MDMin: 26 11:53:07 -2864.464622 0.0100 MDMin: 27 11:53:08 -2864.464761 0.0072 MDMin: 28 11:53:10 -2864.464943 0.0063 MDMin: 29 11:53:11 -2864.465167 0.0066 MDMin: 30 11:53:12 -2864.465411 0.0075 MDMin: 31 11:53:13 -2864.465629 0.0117 MDMin: 32 11:53:14 -2864.465747 0.0075 MDMin: 33 11:53:15 -2864.465833 0.0055 MDMin: 34 11:53:16 -2864.465950 0.0050 MDMin: 35 11:53:17 -2864.466095 0.0051 MDMin: 36 11:53:19 -2864.466263 0.0046 MDMin: 37 11:53:21 -2864.466440 0.0071 MDMin: 38 11:53:22 -2864.466553 0.0092 MDMin: 39 11:53:24 -2864.466597 0.0041 MDMin: 40 11:53:25 -2864.466669 0.0041 MDMin: 41 11:53:26 -2864.466765 0.0038 MDMin: 42 11:53:27 -2864.466885 0.0038 MDMin: 43 11:53:28 -2864.467014 0.0034 MDMin: 44 11:53:28 -2864.467149 0.0065 MDMin: 45 11:53:29 -2864.467219 0.0073 MDMin: 46 11:53:31 -2864.467239 0.0034 MDMin: 47 11:53:32 -2864.467279 0.0033 MDMin: 48 11:53:33 -2864.467331 0.0030 MDMin: 49 11:53:34 -2864.467398 0.0031 MDMin: 50 11:53:36 -2864.467471 0.0030 MDMin: 51 11:53:37 -2864.467542 0.0046 MDMin: 52 11:53:38 -2864.467579 0.0032 MDMin: 53 11:53:40 -2864.467606 0.0027 MDMin: 54 11:53:41 -2864.467641 0.0025 MDMin: 55 11:53:42 -2864.467687 0.0025 MDMin: 56 11:53:44 -2864.467740 0.0027 MDMin: 57 11:53:45 -2864.467795 0.0064 MDMin: 58 11:53:46 -2864.467830 0.0075 MDMin: 59 11:53:48 -2864.467843 0.0022 MDMin: 60 11:53:48 -2864.467866 0.0021 MDMin: 61 11:53:49 -2864.467897 0.0020 MDMin: 62 11:53:50 -2864.467935 0.0020 MDMin: 63 11:53:51 -2864.467977 0.0036 MDMin: 64 11:53:52 -2864.468012 0.0072 MDMin: 65 11:53:53 -2864.468026 0.0019 MDMin: 66 11:53:54 -2864.468043 0.0018 MDMin: 67 11:53:55 -2864.468063 0.0018 MDMin: 68 11:53:56 -2864.468091 0.0017 MDMin: 69 11:53:57 -2864.468119 0.0024 MDMin: 70 11:53:58 -2864.468146 0.0041 MDMin: 71 11:53:58 -2864.468157 0.0018 MDMin: 72 11:53:59 -2864.468168 0.0015 MDMin: 73 11:53:59 -2864.468183 0.0015 MDMin: 74 11:54:00 -2864.468200 0.0015 MDMin: 75 11:54:00 -2864.468221 0.0016 MDMin: 76 11:54:01 -2864.468240 0.0024 MDMin: 77 11:54:02 -2864.468251 0.0019 MDMin: 78 11:54:02 -2864.468258 0.0013 MDMin: 79 11:54:03 -2864.468267 0.0013 MDMin: 80 11:54:04 -2864.468281 0.0013 MDMin: 81 11:54:04 -2864.468295 0.0017 MDMin: 82 11:54:05 -2864.468312 0.0016 MDMin: 83 11:54:06 -2864.468326 0.0022 MDMin: 84 11:54:06 -2864.468334 0.0012 MDMin: 85 11:54:07 -2864.468339 0.0011 MDMin: 86 11:54:08 -2864.468346 0.0011 MDMin: 87 11:54:08 -2864.468355 0.0012 MDMin: 88 11:54:09 -2864.468366 0.0010 MDMin: 89 11:54:10 -2864.468376 0.0017 MDMin: 90 11:54:10 -2864.468385 0.0034 MDMin: 91 11:54:11 -2864.468389 0.0009 Optimization terminated successfully. Current function value: 2864.465969 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8424689727789882 Migration Energy: 0.42672941858336344 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.4264864172731677, 0.8432349918186901] [5, 0.426608933501484, 0.8427028979799616] [6, 0.42672941858336344, 0.8424689727789882] [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: [0.4264864172731677, 0.426608933501484] Fitting Results: (array([ 0.42673748, -0.0160677 ]), 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: [0.426608933501484, 0.42672941858336344] Fitting Results: (array([ 0.42689492, -0.03574832]), 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: [0.4264864172731677, 0.426608933501484, 0.42672941858336344] Fitting Results: (array([ 0.42680672, -0.02107244]), array([1.34353702e-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: [0.8432349918186901, 0.8427028979799616] Fitting Results: (array([0.84214464, 0.0697828 ]), 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: [0.8427028979799616, 0.8424689727789882] Fitting Results: (array([0.84214765, 0.06940638]), 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: [0.8432349918186901, 0.8427028979799616, 0.8424689727789882] Fitting Results: (array([0.84214596, 0.06968708]), array([4.91493753e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.42689492006946167, 8.81989275098305e-05] Vacancy Formation Energy: [0.8421476469534754, 1.6869316477041707e-06] 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" 0.42689492006946167 "source-unit" "eV" "source-std-uncert-value" 8.81989275098305e-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" 3.492127545177937 "source-unit" "angstrom" } "host-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "host-c" { "source-value" 3.492127545177937 "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" 0.8421476469534754 "source-unit" "eV" "source-std-uncert-value" 1.6869316477041707e-06 } "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" 3.492127545177937 "source-unit" "angstrom" } "host-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "host-c" { "source-value" 3.492127545177937 "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" -13.282665896410201 "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" 3.492127545177937 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.492127545177937 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.492127545177937 "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" ] } } ]