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: Au EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [4.05616496503] 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 22:56:57 -966.949203 2.0766 MDMin: 1 22:56:57 -967.239670 1.4020 MDMin: 2 22:56:57 -967.542721 0.3102 MDMin: 3 22:56:58 -967.613551 0.1140 MDMin: 4 22:56:58 -967.629439 0.1485 MDMin: 5 22:56:58 -967.634760 0.0467 MDMin: 6 22:56:58 -967.639403 0.0470 MDMin: 7 22:56:58 -967.643534 0.0458 MDMin: 8 22:56:59 -967.646643 0.0771 MDMin: 9 22:56:59 -967.648051 0.0561 MDMin: 10 22:56:59 -967.648965 0.0215 MDMin: 11 22:56:59 -967.650028 0.0238 MDMin: 12 22:56:59 -967.651191 0.0327 MDMin: 13 22:57:00 -967.652278 0.0457 MDMin: 14 22:57:00 -967.652917 0.0526 MDMin: 15 22:57:00 -967.653237 0.0181 MDMin: 16 22:57:00 -967.653666 0.0128 MDMin: 17 22:57:01 -967.654185 0.0177 MDMin: 18 22:57:01 -967.654748 0.0317 MDMin: 19 22:57:01 -967.655158 0.0546 MDMin: 20 22:57:01 -967.655319 0.0100 MDMin: 21 22:57:01 -967.655534 0.0076 MDMin: 22 22:57:02 -967.655801 0.0081 MDMin: 23 22:57:02 -967.656110 0.0102 MDMin: 24 22:57:02 -967.656418 0.0223 MDMin: 25 22:57:02 -967.656600 0.0318 MDMin: 26 22:57:02 -967.656650 0.0103 MDMin: 27 22:57:03 -967.656749 0.0067 MDMin: 28 22:57:03 -967.656856 0.0062 MDMin: 29 22:57:03 -967.656985 0.0084 MDMin: 30 22:57:03 -967.657093 0.0148 MDMin: 31 22:57:04 -967.657166 0.0134 MDMin: 32 22:57:04 -967.657206 0.0037 MDMin: 33 22:57:04 -967.657254 0.0038 MDMin: 34 22:57:04 -967.657313 0.0033 MDMin: 35 22:57:04 -967.657381 0.0048 MDMin: 36 22:57:05 -967.657433 0.0120 MDMin: 37 22:57:05 -967.657456 0.0038 MDMin: 38 22:57:05 -967.657474 0.0027 MDMin: 39 22:57:05 -967.657497 0.0025 MDMin: 40 22:57:06 -967.657525 0.0027 MDMin: 41 22:57:06 -967.657554 0.0054 MDMin: 42 22:57:06 -967.657574 0.0073 MDMin: 43 22:57:07 -967.657583 0.0019 MDMin: 44 22:57:07 -967.657594 0.0018 MDMin: 45 22:57:07 -967.657609 0.0022 MDMin: 46 22:57:07 -967.657626 0.0033 MDMin: 47 22:57:08 -967.657641 0.0051 MDMin: 48 22:57:08 -967.657654 0.0036 MDMin: 49 22:57:08 -967.657658 0.0013 MDMin: 50 22:57:08 -967.657664 0.0014 MDMin: 51 22:57:08 -967.657672 0.0019 MDMin: 52 22:57:09 -967.657680 0.0028 MDMin: 53 22:57:09 -967.657689 0.0044 MDMin: 54 22:57:09 -967.657696 0.0038 MDMin: 55 22:57:09 -967.657701 0.0010 Optimization terminated successfully. Current function value: 967.654329 Iterations: 15 Function evaluations: 30 Formation Energy: 0.733793234267 Migration Energy: 0.646308697162 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:57:14 -1894.176485 2.0878 MDMin: 1 22:57:15 -1894.469856 1.4073 MDMin: 2 22:57:15 -1894.774591 0.3099 MDMin: 3 22:57:16 -1894.845646 0.1140 MDMin: 4 22:57:16 -1894.861970 0.1501 MDMin: 5 22:57:16 -1894.867469 0.0467 MDMin: 6 22:57:17 -1894.872120 0.0482 MDMin: 7 22:57:17 -1894.876136 0.0463 MDMin: 8 22:57:17 -1894.879048 0.0780 MDMin: 9 22:57:18 -1894.880297 0.0509 MDMin: 10 22:57:18 -1894.881158 0.0212 MDMin: 11 22:57:18 -1894.882174 0.0241 MDMin: 12 22:57:19 -1894.883246 0.0336 MDMin: 13 22:57:19 -1894.884215 0.0465 MDMin: 14 22:57:19 -1894.884795 0.0470 MDMin: 15 22:57:20 -1894.885121 0.0177 MDMin: 16 22:57:20 -1894.885534 0.0126 MDMin: 17 22:57:20 -1894.886057 0.0196 MDMin: 18 22:57:20 -1894.886597 0.0315 MDMin: 19 22:57:21 -1894.887014 0.0504 MDMin: 20 22:57:21 -1894.887204 0.0137 MDMin: 21 22:57:22 -1894.887436 0.0086 MDMin: 22 22:57:22 -1894.887732 0.0089 MDMin: 23 22:57:23 -1894.888088 0.0137 MDMin: 24 22:57:23 -1894.888420 0.0277 MDMin: 25 22:57:23 -1894.888631 0.0284 MDMin: 26 22:57:24 -1894.888726 0.0060 MDMin: 27 22:57:24 -1894.888875 0.0057 MDMin: 28 22:57:24 -1894.889061 0.0055 MDMin: 29 22:57:25 -1894.889293 0.0051 MDMin: 30 22:57:25 -1894.889537 0.0046 MDMin: 31 22:57:25 -1894.889781 0.0109 MDMin: 32 22:57:26 -1894.889921 0.0393 MDMin: 33 22:57:26 -1894.889958 0.0244 MDMin: 34 22:57:26 -1894.890030 0.0060 MDMin: 35 22:57:27 -1894.890075 0.0037 MDMin: 36 22:57:27 -1894.890134 0.0036 MDMin: 37 22:57:27 -1894.890211 0.0042 MDMin: 38 22:57:28 -1894.890288 0.0095 MDMin: 39 22:57:28 -1894.890350 0.0151 MDMin: 40 22:57:28 -1894.890372 0.0030 MDMin: 41 22:57:29 -1894.890406 0.0029 MDMin: 42 22:57:29 -1894.890451 0.0027 MDMin: 43 22:57:29 -1894.890506 0.0031 MDMin: 44 22:57:30 -1894.890563 0.0056 MDMin: 45 22:57:30 -1894.890607 0.0151 MDMin: 46 22:57:30 -1894.890635 0.0034 MDMin: 47 22:57:31 -1894.890654 0.0022 MDMin: 48 22:57:31 -1894.890677 0.0022 MDMin: 49 22:57:31 -1894.890705 0.0031 MDMin: 50 22:57:31 -1894.890734 0.0049 MDMin: 51 22:57:32 -1894.890757 0.0065 MDMin: 52 22:57:32 -1894.890775 0.0019 MDMin: 53 22:57:33 -1894.890786 0.0017 MDMin: 54 22:57:33 -1894.890800 0.0021 MDMin: 55 22:57:33 -1894.890816 0.0031 MDMin: 56 22:57:34 -1894.890831 0.0056 MDMin: 57 22:57:34 -1894.890841 0.0038 MDMin: 58 22:57:34 -1894.890846 0.0014 MDMin: 59 22:57:34 -1894.890853 0.0015 MDMin: 60 22:57:35 -1894.890863 0.0014 MDMin: 61 22:57:35 -1894.890872 0.0026 MDMin: 62 22:57:35 -1894.890881 0.0045 MDMin: 63 22:57:36 -1894.890886 0.0017 MDMin: 64 22:57:36 -1894.890890 0.0013 MDMin: 65 22:57:37 -1894.890895 0.0016 MDMin: 66 22:57:37 -1894.890903 0.0022 MDMin: 67 22:57:37 -1894.890908 0.0029 MDMin: 68 22:57:37 -1894.890915 0.0022 MDMin: 69 22:57:38 -1894.890919 0.0011 MDMin: 70 22:57:38 -1894.890923 0.0009 Optimization terminated successfully. Current function value: 1894.887516 Iterations: 15 Function evaluations: 30 Formation Energy: 0.732876646927 Migration Energy: 0.646983775476 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:57:43 -3277.424197 2.0907 MDMin: 1 22:57:44 -3277.718343 1.4086 MDMin: 2 22:57:44 -3278.023489 0.3097 MDMin: 3 22:57:45 -3278.094527 0.1138 MDMin: 4 22:57:45 -3278.110885 0.1504 MDMin: 5 22:57:46 -3278.116431 0.0467 MDMin: 6 22:57:46 -3278.121128 0.0482 MDMin: 7 22:57:47 -3278.125193 0.0463 MDMin: 8 22:57:47 -3278.128135 0.0785 MDMin: 9 22:57:48 -3278.129377 0.0511 MDMin: 10 22:57:48 -3278.130226 0.0211 MDMin: 11 22:57:49 -3278.131223 0.0240 MDMin: 12 22:57:49 -3278.132256 0.0334 MDMin: 13 22:57:50 -3278.133205 0.0463 MDMin: 14 22:57:51 -3278.133739 0.0455 MDMin: 15 22:57:51 -3278.134036 0.0170 MDMin: 16 22:57:52 -3278.134438 0.0121 MDMin: 17 22:57:53 -3278.134911 0.0187 MDMin: 18 22:57:53 -3278.135433 0.0309 MDMin: 19 22:57:54 -3278.135821 0.0497 MDMin: 20 22:57:54 -3278.135991 0.0121 MDMin: 21 22:57:55 -3278.136208 0.0080 MDMin: 22 22:57:55 -3278.136486 0.0082 MDMin: 23 22:57:56 -3278.136824 0.0125 MDMin: 24 22:57:56 -3278.137153 0.0261 MDMin: 25 22:57:57 -3278.137367 0.0306 MDMin: 26 22:57:57 -3278.137456 0.0056 MDMin: 27 22:57:58 -3278.137596 0.0054 MDMin: 28 22:57:58 -3278.137781 0.0050 MDMin: 29 22:57:59 -3278.138008 0.0049 MDMin: 30 22:58:00 -3278.138247 0.0069 MDMin: 31 22:58:00 -3278.138472 0.0223 MDMin: 32 22:58:01 -3278.138604 0.0269 MDMin: 33 22:58:01 -3278.138638 0.0166 MDMin: 34 22:58:02 -3278.138704 0.0040 MDMin: 35 22:58:02 -3278.138777 0.0036 MDMin: 36 22:58:03 -3278.138874 0.0036 MDMin: 37 22:58:03 -3278.138985 0.0068 MDMin: 38 22:58:04 -3278.139095 0.0167 MDMin: 39 22:58:05 -3278.139152 0.0138 MDMin: 40 22:58:05 -3278.139177 0.0029 MDMin: 41 22:58:06 -3278.139220 0.0029 MDMin: 42 22:58:06 -3278.139281 0.0028 MDMin: 43 22:58:07 -3278.139353 0.0037 MDMin: 44 22:58:07 -3278.139431 0.0092 MDMin: 45 22:58:08 -3278.139485 0.0150 MDMin: 46 22:58:08 -3278.139502 0.0035 MDMin: 47 22:58:09 -3278.139533 0.0026 MDMin: 48 22:58:09 -3278.139572 0.0033 MDMin: 49 22:58:10 -3278.139617 0.0054 MDMin: 50 22:58:11 -3278.139657 0.0090 MDMin: 51 22:58:11 -3278.139682 0.0054 MDMin: 52 22:58:12 -3278.139702 0.0024 MDMin: 53 22:58:12 -3278.139727 0.0021 MDMin: 54 22:58:13 -3278.139759 0.0030 MDMin: 55 22:58:14 -3278.139792 0.0053 MDMin: 56 22:58:14 -3278.139821 0.0077 MDMin: 57 22:58:15 -3278.139836 0.0029 MDMin: 58 22:58:15 -3278.139852 0.0018 MDMin: 59 22:58:16 -3278.139873 0.0019 MDMin: 60 22:58:16 -3278.139897 0.0030 MDMin: 61 22:58:16 -3278.139922 0.0051 MDMin: 62 22:58:17 -3278.139940 0.0056 MDMin: 63 22:58:18 -3278.139951 0.0016 MDMin: 64 22:58:18 -3278.139964 0.0016 MDMin: 65 22:58:19 -3278.139979 0.0020 MDMin: 66 22:58:19 -3278.139999 0.0022 MDMin: 67 22:58:20 -3278.140018 0.0040 MDMin: 68 22:58:20 -3278.140031 0.0049 MDMin: 69 22:58:21 -3278.140039 0.0013 MDMin: 70 22:58:21 -3278.140048 0.0013 MDMin: 71 22:58:22 -3278.140060 0.0014 MDMin: 72 22:58:23 -3278.140073 0.0022 MDMin: 73 22:58:23 -3278.140087 0.0041 MDMin: 74 22:58:24 -3278.140096 0.0038 MDMin: 75 22:58:24 -3278.140101 0.0011 MDMin: 76 22:58:25 -3278.140107 0.0014 MDMin: 77 22:58:25 -3278.140115 0.0018 MDMin: 78 22:58:26 -3278.140126 0.0018 MDMin: 79 22:58:27 -3278.140136 0.0025 MDMin: 80 22:58:27 -3278.140144 0.0049 MDMin: 81 22:58:28 -3278.140148 0.0020 MDMin: 82 22:58:28 -3278.140152 0.0009 Optimization terminated successfully. Current function value: 3278.136733 Iterations: 15 Function evaluations: 30 Formation Energy: 0.732466418989 Migration Energy: 0.647325426123 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.646308697162226, 0.7337932342672957] [5, 0.6469837754762011, 0.7328766469267975] [6, 0.6473254261227339, 0.7324664189891337] [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: [0.646308697162226, 0.6469837754762011] Fitting Results: (array([ 0.64769205, -0.08853486]), 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: [0.6469837754762011, 0.6473254261227339] Fitting Results: (array([ 0.64779473, -0.10136887]), 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: [0.646308697162226, 0.6469837754762011, 0.6473254261227339] Fitting Results: (array([ 0.64773721, -0.09179852]), array([5.71343166e-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: [0.7337932342672957, 0.7328766469267975] Fitting Results: (array([0.73191498, 0.12020818]), 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: [0.7328766469267975, 0.7324664189891337] Fitting Results: (array([0.73190292, 0.12171598]), 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: [0.7337932342672957, 0.7328766469267975, 0.7324664189891337] Fitting Results: (array([0.73190968, 0.12059161]), array([7.88611121e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6477947264613781, 5.993107531830725e-05] Vacancy Formation Energy: [0.7319029190747603, 1.369444283951176e-05] FIRE Uncertainty: 1.19112278298e-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" 0.6477947264613781 "source-unit" "eV" "source-std-uncert-value" 5.993107531830725e-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" 4.05616496503 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616496503 "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" [ "Au" ] } } { "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" 0.7319029190747603 "source-unit" "eV" "source-std-uncert-value" 1.369444283951176e-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" 4.05616496503 "source-unit" "angstrom" } "host-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "host-c" { "source-value" 4.05616496503 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.20054009140841 "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" 4.05616496503 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05616496503 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05616496503 "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" [ "Au" ] } } ]