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_Mishin_Mehl_Cu__MO_346334655118_004 fcc [3.61500005424] 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 05:21:30 -900.009021 2.0218 MDMin: 1 05:21:30 -900.290970 1.3860 MDMin: 2 05:21:31 -900.598104 0.3032 MDMin: 3 05:21:31 -900.680452 0.1663 MDMin: 4 05:21:31 -900.698137 0.1382 MDMin: 5 05:21:31 -900.709909 0.0555 MDMin: 6 05:21:31 -900.716229 0.0473 MDMin: 7 05:21:31 -900.722350 0.0442 MDMin: 8 05:21:31 -900.727014 0.0859 MDMin: 9 05:21:31 -900.728611 0.0476 MDMin: 10 05:21:31 -900.729658 0.0262 MDMin: 11 05:21:31 -900.731094 0.0244 MDMin: 12 05:21:32 -900.732792 0.0351 MDMin: 13 05:21:32 -900.734216 0.0740 MDMin: 14 05:21:32 -900.734801 0.0347 MDMin: 15 05:21:32 -900.735283 0.0166 MDMin: 16 05:21:32 -900.735931 0.0186 MDMin: 17 05:21:32 -900.736682 0.0280 MDMin: 18 05:21:32 -900.737284 0.0421 MDMin: 19 05:21:33 -900.737547 0.0154 MDMin: 20 05:21:33 -900.737889 0.0135 MDMin: 21 05:21:33 -900.738327 0.0168 MDMin: 22 05:21:33 -900.738792 0.0262 MDMin: 23 05:21:33 -900.739060 0.0282 MDMin: 24 05:21:33 -900.739196 0.0109 MDMin: 25 05:21:33 -900.739423 0.0098 MDMin: 26 05:21:33 -900.739727 0.0097 MDMin: 27 05:21:33 -900.740079 0.0109 MDMin: 28 05:21:33 -900.740355 0.0259 MDMin: 29 05:21:34 -900.740420 0.0077 MDMin: 30 05:21:34 -900.740546 0.0067 MDMin: 31 05:21:34 -900.740692 0.0073 MDMin: 32 05:21:34 -900.740843 0.0120 MDMin: 33 05:21:34 -900.740912 0.0110 MDMin: 34 05:21:34 -900.740945 0.0056 MDMin: 35 05:21:34 -900.741003 0.0051 MDMin: 36 05:21:35 -900.741086 0.0051 MDMin: 37 05:21:35 -900.741176 0.0056 MDMin: 38 05:21:35 -900.741247 0.0129 MDMin: 39 05:21:35 -900.741266 0.0042 MDMin: 40 05:21:35 -900.741298 0.0037 MDMin: 41 05:21:35 -900.741337 0.0049 MDMin: 42 05:21:36 -900.741365 0.0053 MDMin: 43 05:21:36 -900.741384 0.0034 MDMin: 44 05:21:36 -900.741403 0.0028 MDMin: 45 05:21:36 -900.741424 0.0030 MDMin: 46 05:21:36 -900.741450 0.0037 MDMin: 47 05:21:36 -900.741466 0.0037 MDMin: 48 05:21:36 -900.741477 0.0024 MDMin: 49 05:21:37 -900.741488 0.0023 MDMin: 50 05:21:37 -900.741502 0.0023 MDMin: 51 05:21:37 -900.741519 0.0030 MDMin: 52 05:21:37 -900.741528 0.0036 MDMin: 53 05:21:37 -900.741533 0.0018 MDMin: 54 05:21:37 -900.741541 0.0019 MDMin: 55 05:21:37 -900.741550 0.0022 MDMin: 56 05:21:37 -900.741561 0.0035 MDMin: 57 05:21:38 -900.741567 0.0025 MDMin: 58 05:21:38 -900.741570 0.0013 MDMin: 59 05:21:38 -900.741575 0.0018 MDMin: 60 05:21:38 -900.741582 0.0021 MDMin: 61 05:21:38 -900.741590 0.0018 MDMin: 62 05:21:38 -900.741597 0.0021 MDMin: 63 05:21:38 -900.741599 0.0011 MDMin: 64 05:21:38 -900.741603 0.0011 MDMin: 65 05:21:39 -900.741608 0.0015 MDMin: 66 05:21:39 -900.741613 0.0024 MDMin: 67 05:21:39 -900.741619 0.0016 MDMin: 68 05:21:39 -900.741621 0.0010 Optimization terminated successfully. Current function value: 900.737849 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27351570026 Migration Energy: 0.688627137101 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 05:21:42 -1763.767803 2.0247 MDMin: 1 05:21:43 -1764.050509 1.3872 MDMin: 2 05:21:43 -1764.358002 0.3028 MDMin: 3 05:21:43 -1764.440260 0.1680 MDMin: 4 05:21:43 -1764.457935 0.1389 MDMin: 5 05:21:44 -1764.469831 0.0553 MDMin: 6 05:21:44 -1764.476134 0.0471 MDMin: 7 05:21:44 -1764.482102 0.0445 MDMin: 8 05:21:44 -1764.486433 0.0871 MDMin: 9 05:21:44 -1764.487709 0.0412 MDMin: 10 05:21:45 -1764.488823 0.0267 MDMin: 11 05:21:45 -1764.490182 0.0273 MDMin: 12 05:21:45 -1764.491674 0.0382 MDMin: 13 05:21:45 -1764.492761 0.0664 MDMin: 14 05:21:46 -1764.493257 0.0228 MDMin: 15 05:21:46 -1764.493864 0.0189 MDMin: 16 05:21:46 -1764.494588 0.0270 MDMin: 17 05:21:46 -1764.495311 0.0363 MDMin: 18 05:21:47 -1764.495745 0.0311 MDMin: 19 05:21:47 -1764.496067 0.0153 MDMin: 20 05:21:47 -1764.496493 0.0134 MDMin: 21 05:21:47 -1764.497022 0.0237 MDMin: 22 05:21:48 -1764.497515 0.0348 MDMin: 23 05:21:48 -1764.497779 0.0234 MDMin: 24 05:21:48 -1764.498002 0.0116 MDMin: 25 05:21:49 -1764.498306 0.0112 MDMin: 26 05:21:49 -1764.498685 0.0156 MDMin: 27 05:21:49 -1764.499027 0.0271 MDMin: 28 05:21:49 -1764.499208 0.0148 MDMin: 29 05:21:50 -1764.499360 0.0083 MDMin: 30 05:21:50 -1764.499570 0.0092 MDMin: 31 05:21:50 -1764.499833 0.0108 MDMin: 32 05:21:50 -1764.500078 0.0194 MDMin: 33 05:21:51 -1764.500207 0.0109 MDMin: 34 05:21:51 -1764.500302 0.0076 MDMin: 35 05:21:51 -1764.500443 0.0065 MDMin: 36 05:21:51 -1764.500622 0.0075 MDMin: 37 05:21:52 -1764.500807 0.0118 MDMin: 38 05:21:52 -1764.500914 0.0115 MDMin: 39 05:21:52 -1764.500962 0.0058 MDMin: 40 05:21:52 -1764.501051 0.0054 MDMin: 41 05:21:53 -1764.501175 0.0053 MDMin: 42 05:21:53 -1764.501323 0.0048 MDMin: 43 05:21:53 -1764.501480 0.0091 MDMin: 44 05:21:53 -1764.501570 0.0203 MDMin: 45 05:21:53 -1764.501613 0.0104 MDMin: 46 05:21:54 -1764.501676 0.0071 MDMin: 47 05:21:54 -1764.501705 0.0038 MDMin: 48 05:21:54 -1764.501747 0.0039 MDMin: 49 05:21:54 -1764.501801 0.0035 MDMin: 50 05:21:55 -1764.501864 0.0085 MDMin: 51 05:21:55 -1764.501895 0.0108 MDMin: 52 05:21:55 -1764.501907 0.0031 MDMin: 53 05:21:55 -1764.501931 0.0033 MDMin: 54 05:21:56 -1764.501965 0.0045 MDMin: 55 05:21:56 -1764.501996 0.0077 MDMin: 56 05:21:56 -1764.502014 0.0051 MDMin: 57 05:21:56 -1764.502029 0.0028 MDMin: 58 05:21:56 -1764.502048 0.0026 MDMin: 59 05:21:56 -1764.502072 0.0031 MDMin: 60 05:21:57 -1764.502099 0.0063 MDMin: 61 05:21:57 -1764.502113 0.0041 MDMin: 62 05:21:57 -1764.502122 0.0023 MDMin: 63 05:21:57 -1764.502136 0.0023 MDMin: 64 05:21:58 -1764.502156 0.0022 MDMin: 65 05:21:58 -1764.502177 0.0036 MDMin: 66 05:21:58 -1764.502190 0.0050 MDMin: 67 05:21:58 -1764.502195 0.0019 MDMin: 68 05:21:59 -1764.502205 0.0019 MDMin: 69 05:21:59 -1764.502219 0.0018 MDMin: 70 05:21:59 -1764.502234 0.0029 MDMin: 71 05:21:59 -1764.502244 0.0044 MDMin: 72 05:21:59 -1764.502247 0.0016 MDMin: 73 05:22:00 -1764.502255 0.0016 MDMin: 74 05:22:00 -1764.502264 0.0016 MDMin: 75 05:22:00 -1764.502274 0.0026 MDMin: 76 05:22:00 -1764.502279 0.0023 MDMin: 77 05:22:01 -1764.502282 0.0013 MDMin: 78 05:22:01 -1764.502288 0.0012 MDMin: 79 05:22:01 -1764.502295 0.0013 MDMin: 80 05:22:01 -1764.502304 0.0013 MDMin: 81 05:22:02 -1764.502311 0.0023 MDMin: 82 05:22:02 -1764.502313 0.0011 MDMin: 83 05:22:02 -1764.502317 0.0010 Optimization terminated successfully. Current function value: 1764.498518 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27289175954 Migration Energy: 0.688574300804 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 05:22:06 -3052.328116 2.0245 MDMin: 1 05:22:07 -3052.610790 1.3869 MDMin: 2 05:22:07 -3052.918123 0.3024 MDMin: 3 05:22:07 -3053.000259 0.1682 MDMin: 4 05:22:08 -3053.017917 0.1389 MDMin: 5 05:22:08 -3053.029813 0.0553 MDMin: 6 05:22:08 -3053.036128 0.0471 MDMin: 7 05:22:09 -3053.042116 0.0444 MDMin: 8 05:22:09 -3053.046448 0.0871 MDMin: 9 05:22:09 -3053.047701 0.0410 MDMin: 10 05:22:10 -3053.048793 0.0266 MDMin: 11 05:22:10 -3053.050119 0.0272 MDMin: 12 05:22:10 -3053.051539 0.0381 MDMin: 13 05:22:10 -3053.052574 0.0647 MDMin: 14 05:22:11 -3053.053021 0.0219 MDMin: 15 05:22:11 -3053.053592 0.0181 MDMin: 16 05:22:11 -3053.054290 0.0265 MDMin: 17 05:22:12 -3053.054961 0.0363 MDMin: 18 05:22:12 -3053.055348 0.0289 MDMin: 19 05:22:13 -3053.055644 0.0144 MDMin: 20 05:22:13 -3053.056040 0.0129 MDMin: 21 05:22:13 -3053.056540 0.0230 MDMin: 22 05:22:14 -3053.056991 0.0340 MDMin: 23 05:22:14 -3053.057237 0.0220 MDMin: 24 05:22:14 -3053.057446 0.0109 MDMin: 25 05:22:14 -3053.057735 0.0109 MDMin: 26 05:22:15 -3053.058094 0.0154 MDMin: 27 05:22:15 -3053.058421 0.0265 MDMin: 28 05:22:16 -3053.058598 0.0147 MDMin: 29 05:22:16 -3053.058746 0.0078 MDMin: 30 05:22:16 -3053.058956 0.0086 MDMin: 31 05:22:17 -3053.059216 0.0110 MDMin: 32 05:22:17 -3053.059466 0.0194 MDMin: 33 05:22:17 -3053.059602 0.0119 MDMin: 34 05:22:17 -3053.059703 0.0071 MDMin: 35 05:22:18 -3053.059852 0.0061 MDMin: 36 05:22:18 -3053.060045 0.0073 MDMin: 37 05:22:18 -3053.060248 0.0130 MDMin: 38 05:22:19 -3053.060372 0.0138 MDMin: 39 05:22:19 -3053.060431 0.0053 MDMin: 40 05:22:19 -3053.060536 0.0053 MDMin: 41 05:22:19 -3053.060682 0.0049 MDMin: 42 05:22:20 -3053.060864 0.0051 MDMin: 43 05:22:20 -3053.061051 0.0082 MDMin: 44 05:22:20 -3053.061165 0.0140 MDMin: 45 05:22:21 -3053.061185 0.0077 MDMin: 46 05:22:21 -3053.061244 0.0054 MDMin: 47 05:22:21 -3053.061294 0.0043 MDMin: 48 05:22:22 -3053.061360 0.0041 MDMin: 49 05:22:22 -3053.061439 0.0059 MDMin: 50 05:22:22 -3053.061511 0.0107 MDMin: 51 05:22:23 -3053.061548 0.0049 MDMin: 52 05:22:23 -3053.061586 0.0035 MDMin: 53 05:22:23 -3053.061639 0.0040 MDMin: 54 05:22:23 -3053.061700 0.0065 MDMin: 55 05:22:24 -3053.061751 0.0094 MDMin: 56 05:22:24 -3053.061779 0.0037 MDMin: 57 05:22:24 -3053.061813 0.0032 MDMin: 58 05:22:25 -3053.061856 0.0035 MDMin: 59 05:22:25 -3053.061905 0.0062 MDMin: 60 05:22:25 -3053.061944 0.0071 MDMin: 61 05:22:25 -3053.061965 0.0029 MDMin: 62 05:22:26 -3053.061993 0.0028 MDMin: 63 05:22:26 -3053.062029 0.0028 MDMin: 64 05:22:26 -3053.062072 0.0045 MDMin: 65 05:22:27 -3053.062103 0.0064 MDMin: 66 05:22:27 -3053.062117 0.0024 MDMin: 67 05:22:27 -3053.062138 0.0024 MDMin: 68 05:22:28 -3053.062170 0.0023 MDMin: 69 05:22:28 -3053.062208 0.0026 MDMin: 70 05:22:28 -3053.062239 0.0057 MDMin: 71 05:22:29 -3053.062252 0.0022 MDMin: 72 05:22:29 -3053.062266 0.0021 MDMin: 73 05:22:29 -3053.062287 0.0020 MDMin: 74 05:22:30 -3053.062312 0.0021 MDMin: 75 05:22:30 -3053.062335 0.0040 MDMin: 76 05:22:30 -3053.062345 0.0026 MDMin: 77 05:22:31 -3053.062355 0.0018 MDMin: 78 05:22:31 -3053.062368 0.0017 MDMin: 79 05:22:31 -3053.062385 0.0028 MDMin: 80 05:22:32 -3053.062400 0.0049 MDMin: 81 05:22:32 -3053.062409 0.0029 MDMin: 82 05:22:32 -3053.062416 0.0016 MDMin: 83 05:22:33 -3053.062426 0.0016 MDMin: 84 05:22:33 -3053.062439 0.0022 MDMin: 85 05:22:33 -3053.062452 0.0042 MDMin: 86 05:22:34 -3053.062459 0.0026 MDMin: 87 05:22:34 -3053.062465 0.0014 MDMin: 88 05:22:34 -3053.062473 0.0014 MDMin: 89 05:22:35 -3053.062483 0.0017 MDMin: 90 05:22:35 -3053.062494 0.0023 MDMin: 91 05:22:35 -3053.062502 0.0028 MDMin: 92 05:22:36 -3053.062506 0.0012 MDMin: 93 05:22:36 -3053.062512 0.0012 MDMin: 94 05:22:36 -3053.062520 0.0012 MDMin: 95 05:22:37 -3053.062531 0.0011 MDMin: 96 05:22:37 -3053.062542 0.0013 MDMin: 97 05:22:38 -3053.062549 0.0019 MDMin: 98 05:22:38 -3053.062550 0.0012 MDMin: 99 05:22:38 -3053.062553 0.0010 MDMin: 100 05:22:39 -3053.062557 0.0010 Optimization terminated successfully. Current function value: 3053.058738 Iterations: 15 Function evaluations: 30 Formation Energy: 1.27262156408 Migration Energy: 0.688613299186 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6886271371010935, 1.273515700259054] [5, 0.6885743008044756, 1.2728917595366056] [6, 0.6886132991858176, 1.2726215640809642] [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: [0.6886271371010935, 0.6885743008044756] Fitting Results: (array([0.68851887, 0.00692935]), 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: [0.6885743008044756, 0.6886132991858176] Fitting Results: (array([ 0.68866687, -0.01157095]), 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: [0.6886271371010935, 0.6885743008044756, 0.6886132991858176] Fitting Results: (array([0.68858396, 0.00222476]), array([1.18721566e-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: [1.273515700259054, 1.2728917595366056] Fitting Results: (array([1.27223713, 0.08182829]), 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: [1.2728917595366056, 1.2726215640809642] Fitting Results: (array([1.27225042, 0.08016788]), 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: [1.273515700259054, 1.2728917595366056, 1.2726215640809642] Fitting Results: (array([1.27224298, 0.08140605]), array([9.56317945e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6886668683909578, 8.764143798118227e-05] Vacancy Formation Energy: [1.2722504164770616, 2.1424906774277522e-05] FIRE Uncertainty: 2.00911927095e-05 [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" 0.6886668683909578 "source-unit" "eV" "source-std-uncert-value" 8.764143798118227e-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" 3.61500005424 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500005424 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500005424 "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" 1.2722504164770616 "source-unit" "eV" "source-std-uncert-value" 2.1424906774277522e-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" 3.61500005424 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500005424 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500005424 "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" -14.15999987352271 "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" 3.61500005424 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500005424 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500005424 "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" ] } } ]