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 EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 fcc [4.0687795192003255] 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 11:41:21 -998.381068 1.8782 MDMin: 1 11:41:22 -998.628359 1.3931 MDMin: 2 11:41:22 -998.965647 0.4424 MDMin: 3 11:41:23 -999.078067 0.1511 MDMin: 4 11:41:24 -999.099406 0.1194 MDMin: 5 11:41:24 -999.108530 0.0521 MDMin: 6 11:41:25 -999.115502 0.0510 MDMin: 7 11:41:25 -999.120847 0.0403 MDMin: 8 11:41:26 -999.123877 0.0654 MDMin: 9 11:41:27 -999.125476 0.0218 MDMin: 10 11:41:28 -999.126619 0.0184 MDMin: 11 11:41:29 -999.127873 0.0191 MDMin: 12 11:41:30 -999.129056 0.0261 MDMin: 13 11:41:31 -999.129779 0.0321 MDMin: 14 11:41:32 -999.130052 0.0112 MDMin: 15 11:41:33 -999.130485 0.0101 MDMin: 16 11:41:35 -999.131030 0.0093 MDMin: 17 11:41:36 -999.131640 0.0103 MDMin: 18 11:41:36 -999.132241 0.0170 MDMin: 19 11:41:37 -999.132612 0.0334 MDMin: 20 11:41:39 -999.132669 0.0168 MDMin: 21 11:41:40 -999.132805 0.0080 MDMin: 22 11:41:40 -999.132953 0.0069 MDMin: 23 11:41:41 -999.133130 0.0064 MDMin: 24 11:41:42 -999.133314 0.0100 MDMin: 25 11:41:43 -999.133457 0.0131 MDMin: 26 11:41:45 -999.133531 0.0055 MDMin: 27 11:41:46 -999.133603 0.0048 MDMin: 28 11:41:46 -999.133693 0.0041 MDMin: 29 11:41:48 -999.133793 0.0049 MDMin: 30 11:41:49 -999.133893 0.0063 MDMin: 31 11:41:49 -999.133956 0.0071 MDMin: 32 11:41:50 -999.133985 0.0032 MDMin: 33 11:41:52 -999.134026 0.0031 MDMin: 34 11:41:52 -999.134076 0.0029 MDMin: 35 11:41:52 -999.134134 0.0042 MDMin: 36 11:41:52 -999.134183 0.0086 MDMin: 37 11:41:53 -999.134203 0.0046 MDMin: 38 11:41:54 -999.134215 0.0023 MDMin: 39 11:41:55 -999.134234 0.0022 MDMin: 40 11:41:56 -999.134257 0.0021 MDMin: 41 11:41:57 -999.134285 0.0019 MDMin: 42 11:41:58 -999.134314 0.0023 MDMin: 43 11:41:59 -999.134338 0.0052 MDMin: 44 11:42:01 -999.134351 0.0048 MDMin: 45 11:42:02 -999.134353 0.0034 MDMin: 46 11:42:03 -999.134358 0.0015 MDMin: 47 11:42:04 -999.134364 0.0014 MDMin: 48 11:42:05 -999.134372 0.0014 MDMin: 49 11:42:06 -999.134382 0.0014 MDMin: 50 11:42:07 -999.134390 0.0022 MDMin: 51 11:42:08 -999.134397 0.0031 MDMin: 52 11:42:09 -999.134401 0.0009 Optimization terminated successfully. Current function value: 999.132591 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1424466803408677 Migration Energy: 0.5030429924760256 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:13 -1955.985819 1.8910 MDMin: 1 11:42:14 -1956.236173 1.3988 MDMin: 2 11:42:15 -1956.575861 0.4422 MDMin: 3 11:42:15 -1956.688848 0.1510 MDMin: 4 11:42:17 -1956.710324 0.1203 MDMin: 5 11:42:18 -1956.719496 0.0527 MDMin: 6 11:42:19 -1956.726472 0.0519 MDMin: 7 11:42:20 -1956.731740 0.0416 MDMin: 8 11:42:21 -1956.734573 0.0669 MDMin: 9 11:42:23 -1956.736002 0.0200 MDMin: 10 11:42:24 -1956.737114 0.0177 MDMin: 11 11:42:25 -1956.738339 0.0193 MDMin: 12 11:42:26 -1956.739478 0.0287 MDMin: 13 11:42:28 -1956.740112 0.0312 MDMin: 14 11:42:29 -1956.740344 0.0117 MDMin: 15 11:42:31 -1956.740753 0.0097 MDMin: 16 11:42:32 -1956.741276 0.0090 MDMin: 17 11:42:33 -1956.741870 0.0119 MDMin: 18 11:42:34 -1956.742453 0.0200 MDMin: 19 11:42:36 -1956.742783 0.0251 MDMin: 20 11:42:37 -1956.742876 0.0107 MDMin: 21 11:42:38 -1956.743069 0.0064 MDMin: 22 11:42:40 -1956.743309 0.0068 MDMin: 23 11:42:41 -1956.743582 0.0083 MDMin: 24 11:42:42 -1956.743842 0.0149 MDMin: 25 11:42:43 -1956.744004 0.0146 MDMin: 26 11:42:45 -1956.744084 0.0048 MDMin: 27 11:42:48 -1956.744202 0.0045 MDMin: 28 11:42:49 -1956.744355 0.0044 MDMin: 29 11:42:50 -1956.744534 0.0062 MDMin: 30 11:42:51 -1956.744716 0.0131 MDMin: 31 11:42:53 -1956.744817 0.0158 MDMin: 32 11:42:54 -1956.744847 0.0058 MDMin: 33 11:42:56 -1956.744909 0.0040 MDMin: 34 11:42:58 -1956.744990 0.0039 MDMin: 35 11:42:59 -1956.745081 0.0058 MDMin: 36 11:43:01 -1956.745173 0.0093 MDMin: 37 11:43:02 -1956.745231 0.0099 MDMin: 38 11:43:03 -1956.745264 0.0027 MDMin: 39 11:43:05 -1956.745308 0.0031 MDMin: 40 11:43:07 -1956.745365 0.0025 MDMin: 41 11:43:08 -1956.745432 0.0036 MDMin: 42 11:43:09 -1956.745498 0.0068 MDMin: 43 11:43:10 -1956.745542 0.0097 MDMin: 44 11:43:11 -1956.745556 0.0026 MDMin: 45 11:43:12 -1956.745581 0.0021 MDMin: 46 11:43:13 -1956.745615 0.0024 MDMin: 47 11:43:14 -1956.745653 0.0023 MDMin: 48 11:43:16 -1956.745692 0.0051 MDMin: 49 11:43:17 -1956.745720 0.0069 MDMin: 50 11:43:18 -1956.745729 0.0017 MDMin: 51 11:43:20 -1956.745744 0.0018 MDMin: 52 11:43:21 -1956.745764 0.0016 MDMin: 53 11:43:22 -1956.745788 0.0019 MDMin: 54 11:43:23 -1956.745812 0.0029 MDMin: 55 11:43:24 -1956.745831 0.0061 MDMin: 56 11:43:25 -1956.745839 0.0014 MDMin: 57 11:43:26 -1956.745848 0.0014 MDMin: 58 11:43:27 -1956.745860 0.0013 MDMin: 59 11:43:28 -1956.745873 0.0016 MDMin: 60 11:43:29 -1956.745887 0.0026 MDMin: 61 11:43:30 -1956.745897 0.0043 MDMin: 62 11:43:32 -1956.745907 0.0018 MDMin: 63 11:43:33 -1956.745910 0.0011 MDMin: 64 11:43:35 -1956.745915 0.0011 MDMin: 65 11:43:36 -1956.745920 0.0010 MDMin: 66 11:43:37 -1956.745927 0.0013 MDMin: 67 11:43:38 -1956.745933 0.0019 MDMin: 68 11:43:39 -1956.745938 0.0023 MDMin: 69 11:43:40 -1956.745940 0.0009 Optimization terminated successfully. Current function value: 1956.744156 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1375535841691544 Migration Energy: 0.5036321963748378 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:47 -3384.545517 1.8986 MDMin: 1 11:43:48 -3384.797683 1.4023 MDMin: 2 11:43:49 -3385.138859 0.4423 MDMin: 3 11:43:51 -3385.252274 0.1510 MDMin: 4 11:43:53 -3385.273855 0.1213 MDMin: 5 11:43:54 -3385.283022 0.0527 MDMin: 6 11:43:56 -3385.290011 0.0520 MDMin: 7 11:43:57 -3385.295308 0.0417 MDMin: 8 11:43:59 -3385.298158 0.0680 MDMin: 9 11:44:00 -3385.299558 0.0200 MDMin: 10 11:44:00 -3385.300655 0.0175 MDMin: 11 11:44:01 -3385.301855 0.0197 MDMin: 12 11:44:02 -3385.302950 0.0298 MDMin: 13 11:44:04 -3385.303523 0.0292 MDMin: 14 11:44:06 -3385.303741 0.0116 MDMin: 15 11:44:07 -3385.304127 0.0097 MDMin: 16 11:44:09 -3385.304620 0.0089 MDMin: 17 11:44:10 -3385.305180 0.0116 MDMin: 18 11:44:11 -3385.305725 0.0191 MDMin: 19 11:44:12 -3385.306026 0.0232 MDMin: 20 11:44:14 -3385.306110 0.0105 MDMin: 21 11:44:16 -3385.306288 0.0065 MDMin: 22 11:44:17 -3385.306511 0.0065 MDMin: 23 11:44:19 -3385.306766 0.0078 MDMin: 24 11:44:20 -3385.307013 0.0131 MDMin: 25 11:44:21 -3385.307169 0.0138 MDMin: 26 11:44:22 -3385.307252 0.0047 MDMin: 27 11:44:24 -3385.307370 0.0044 MDMin: 28 11:44:25 -3385.307523 0.0043 MDMin: 29 11:44:26 -3385.307708 0.0061 MDMin: 30 11:44:27 -3385.307893 0.0132 MDMin: 31 11:44:28 -3385.308003 0.0155 MDMin: 32 11:44:29 -3385.308040 0.0044 MDMin: 33 11:44:30 -3385.308113 0.0036 MDMin: 34 11:44:31 -3385.308208 0.0037 MDMin: 35 11:44:33 -3385.308321 0.0056 MDMin: 36 11:44:34 -3385.308433 0.0102 MDMin: 37 11:44:35 -3385.308507 0.0120 MDMin: 38 11:44:36 -3385.308541 0.0026 MDMin: 39 11:44:38 -3385.308593 0.0027 MDMin: 40 11:44:39 -3385.308663 0.0025 MDMin: 41 11:44:40 -3385.308748 0.0026 MDMin: 42 11:44:41 -3385.308844 0.0025 MDMin: 43 11:44:42 -3385.308943 0.0047 MDMin: 44 11:44:43 -3385.309007 0.0085 MDMin: 45 11:44:44 -3385.309037 0.0039 MDMin: 46 11:44:45 -3385.309072 0.0026 MDMin: 47 11:44:46 -3385.309107 0.0020 MDMin: 48 11:44:46 -3385.309146 0.0025 MDMin: 49 11:44:47 -3385.309186 0.0028 MDMin: 50 11:44:48 -3385.309218 0.0033 MDMin: 51 11:44:48 -3385.309240 0.0024 MDMin: 52 11:44:49 -3385.309260 0.0019 MDMin: 53 11:44:50 -3385.309285 0.0022 MDMin: 54 11:44:50 -3385.309311 0.0031 MDMin: 55 11:44:51 -3385.309335 0.0044 MDMin: 56 11:44:52 -3385.309352 0.0031 MDMin: 57 11:44:53 -3385.309365 0.0018 MDMin: 58 11:44:54 -3385.309381 0.0017 MDMin: 59 11:44:55 -3385.309400 0.0021 MDMin: 60 11:44:55 -3385.309420 0.0032 MDMin: 61 11:44:56 -3385.309436 0.0037 MDMin: 62 11:44:57 -3385.309446 0.0019 MDMin: 63 11:44:58 -3385.309457 0.0015 MDMin: 64 11:44:58 -3385.309471 0.0014 MDMin: 65 11:44:59 -3385.309486 0.0020 MDMin: 66 11:45:00 -3385.309501 0.0029 MDMin: 67 11:45:01 -3385.309511 0.0026 MDMin: 68 11:45:02 -3385.309519 0.0013 MDMin: 69 11:45:02 -3385.309528 0.0013 MDMin: 70 11:45:03 -3385.309538 0.0013 MDMin: 71 11:45:04 -3385.309551 0.0018 MDMin: 72 11:45:04 -3385.309562 0.0027 MDMin: 73 11:45:04 -3385.309569 0.0019 MDMin: 74 11:45:05 -3385.309574 0.0012 MDMin: 75 11:45:05 -3385.309581 0.0011 MDMin: 76 11:45:06 -3385.309589 0.0011 MDMin: 77 11:45:06 -3385.309598 0.0016 MDMin: 78 11:45:07 -3385.309606 0.0023 MDMin: 79 11:45:08 -3385.309611 0.0014 MDMin: 80 11:45:09 -3385.309615 0.0010 MDMin: 81 11:45:09 -3385.309620 0.0010 Optimization terminated successfully. Current function value: 3385.307847 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1352250561449182 Migration Energy: 0.5039214470793922 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5030429924760256, 1.1424466803408677] [5, 0.5036321963748378, 1.1375535841691544] [6, 0.5039214470793922, 1.1352250561449182] [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: [0.5030429924760256, 0.5036321963748378] Fitting Results: (array([ 0.50425038, -0.07727264]), 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: [0.5036321963748378, 0.5039214470793922] Fitting Results: (array([ 0.50431877, -0.08582164]), 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: [0.5030429924760256, 0.5036321963748378, 0.5039214470793922] Fitting Results: (array([ 0.50428046, -0.07944663]), array([2.53514191e-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: [1.1424466803408677, 1.1375535841691544] Fitting Results: (array([1.13241984, 0.64171753]), 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: [1.1375535841691544, 1.1352250561449182] Fitting Results: (array([1.13202653, 0.69088194]), 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: [1.1424466803408677, 1.1375535841691544, 1.1352250561449182] Fitting Results: (array([1.13224686, 0.65421994]), array([8.3844351e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5043187694757584, 3.831242331786555e-05] Vacancy Formation Energy: [1.1320265286390996, 0.00022033088991135763] 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" 0.5043187694757584 "source-unit" "eV" "source-std-uncert-value" 3.831242331786555e-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" 4.0687795192003255 "source-unit" "angstrom" } "host-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-c" { "source-value" 4.0687795192003255 "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" 1.1320265286390996 "source-unit" "eV" "source-std-uncert-value" 0.00022033088991135763 } "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" 4.0687795192003255 "source-unit" "angstrom" } "host-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "host-c" { "source-value" 4.0687795192003255 "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" -15.69847969026955 "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" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0687795192003255 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0687795192003255 "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" ] } } ]