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_GrocholaRusso_2005_Au__MO_557267801129_000 fcc [4.070110480487348] 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 11:41:15 -998.277252 1.8790 MDMin: 1 11:41:16 -998.524740 1.3936 MDMin: 2 11:41:17 -998.862432 0.4434 MDMin: 3 11:41:18 -998.975159 0.1515 MDMin: 4 11:41:18 -998.996615 0.1198 MDMin: 5 11:41:20 -999.005791 0.0522 MDMin: 6 11:41:21 -999.012799 0.0511 MDMin: 7 11:41:22 -999.018175 0.0403 MDMin: 8 11:41:23 -999.021212 0.0656 MDMin: 9 11:41:24 -999.022828 0.0220 MDMin: 10 11:41:25 -999.023980 0.0184 MDMin: 11 11:41:25 -999.025242 0.0191 MDMin: 12 11:41:26 -999.026434 0.0262 MDMin: 13 11:41:26 -999.027165 0.0321 MDMin: 14 11:41:26 -999.027441 0.0112 MDMin: 15 11:41:27 -999.027877 0.0101 MDMin: 16 11:41:28 -999.028426 0.0093 MDMin: 17 11:41:29 -999.029042 0.0102 MDMin: 18 11:41:30 -999.029649 0.0171 MDMin: 19 11:41:31 -999.030028 0.0329 MDMin: 20 11:41:32 -999.030086 0.0164 MDMin: 21 11:41:32 -999.030223 0.0082 MDMin: 22 11:41:34 -999.030374 0.0070 MDMin: 23 11:41:34 -999.030551 0.0065 MDMin: 24 11:41:35 -999.030730 0.0101 MDMin: 25 11:41:36 -999.030877 0.0131 MDMin: 26 11:41:36 -999.030952 0.0057 MDMin: 27 11:41:37 -999.031025 0.0049 MDMin: 28 11:41:38 -999.031115 0.0041 MDMin: 29 11:41:39 -999.031217 0.0050 MDMin: 30 11:41:40 -999.031317 0.0064 MDMin: 31 11:41:40 -999.031380 0.0073 MDMin: 32 11:41:41 -999.031411 0.0032 MDMin: 33 11:41:42 -999.031453 0.0031 MDMin: 34 11:41:43 -999.031504 0.0029 MDMin: 35 11:41:43 -999.031563 0.0044 MDMin: 36 11:41:44 -999.031613 0.0091 MDMin: 37 11:41:45 -999.031634 0.0051 MDMin: 38 11:41:46 -999.031646 0.0024 MDMin: 39 11:41:46 -999.031665 0.0022 MDMin: 40 11:41:47 -999.031689 0.0021 MDMin: 41 11:41:48 -999.031717 0.0020 MDMin: 42 11:41:49 -999.031747 0.0023 MDMin: 43 11:41:50 -999.031770 0.0063 MDMin: 44 11:41:51 -999.031781 0.0025 MDMin: 45 11:41:52 -999.031785 0.0015 MDMin: 46 11:41:53 -999.031792 0.0015 MDMin: 47 11:41:54 -999.031800 0.0015 MDMin: 48 11:41:55 -999.031810 0.0014 MDMin: 49 11:41:56 -999.031820 0.0019 MDMin: 50 11:41:57 -999.031828 0.0041 MDMin: 51 11:41:58 -999.031831 0.0013 MDMin: 52 11:41:59 -999.031835 0.0011 MDMin: 53 11:42:00 -999.031839 0.0011 MDMin: 54 11:42:00 -999.031842 0.0013 MDMin: 55 11:42:01 -999.031846 0.0017 MDMin: 56 11:42:01 -999.031848 0.0010 Optimization terminated successfully. Current function value: 999.030044 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1426853044952168 Migration Energy: 0.502836439702719 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:06 -1955.782339 1.8950 MDMin: 1 11:42:07 -1956.033658 1.4012 MDMin: 2 11:42:08 -1956.374490 0.4435 MDMin: 3 11:42:09 -1956.487876 0.1514 MDMin: 4 11:42:10 -1956.509439 0.1204 MDMin: 5 11:42:11 -1956.518674 0.0529 MDMin: 6 11:42:12 -1956.525690 0.0522 MDMin: 7 11:42:13 -1956.530965 0.0419 MDMin: 8 11:42:14 -1956.533817 0.0672 MDMin: 9 11:42:15 -1956.535254 0.0200 MDMin: 10 11:42:16 -1956.536377 0.0176 MDMin: 11 11:42:17 -1956.537613 0.0195 MDMin: 12 11:42:18 -1956.538760 0.0294 MDMin: 13 11:42:19 -1956.539391 0.0309 MDMin: 14 11:42:20 -1956.539623 0.0118 MDMin: 15 11:42:21 -1956.540034 0.0098 MDMin: 16 11:42:23 -1956.540560 0.0090 MDMin: 17 11:42:24 -1956.541159 0.0119 MDMin: 18 11:42:25 -1956.541745 0.0198 MDMin: 19 11:42:26 -1956.542075 0.0246 MDMin: 20 11:42:27 -1956.542167 0.0107 MDMin: 21 11:42:28 -1956.542360 0.0066 MDMin: 22 11:42:28 -1956.542601 0.0068 MDMin: 23 11:42:28 -1956.542875 0.0083 MDMin: 24 11:42:30 -1956.543137 0.0144 MDMin: 25 11:42:31 -1956.543296 0.0142 MDMin: 26 11:42:31 -1956.543379 0.0048 MDMin: 27 11:42:32 -1956.543500 0.0045 MDMin: 28 11:42:34 -1956.543656 0.0045 MDMin: 29 11:42:35 -1956.543839 0.0060 MDMin: 30 11:42:36 -1956.544026 0.0131 MDMin: 31 11:42:37 -1956.544131 0.0163 MDMin: 32 11:42:39 -1956.544162 0.0058 MDMin: 33 11:42:40 -1956.544226 0.0042 MDMin: 34 11:42:41 -1956.544307 0.0039 MDMin: 35 11:42:42 -1956.544399 0.0058 MDMin: 36 11:42:43 -1956.544492 0.0091 MDMin: 37 11:42:44 -1956.544553 0.0098 MDMin: 38 11:42:45 -1956.544587 0.0027 MDMin: 39 11:42:46 -1956.544632 0.0031 MDMin: 40 11:42:47 -1956.544690 0.0025 MDMin: 41 11:42:48 -1956.544758 0.0038 MDMin: 42 11:42:49 -1956.544823 0.0073 MDMin: 43 11:42:50 -1956.544865 0.0090 MDMin: 44 11:42:50 -1956.544881 0.0025 MDMin: 45 11:42:51 -1956.544907 0.0022 MDMin: 46 11:42:52 -1956.544942 0.0023 MDMin: 47 11:42:53 -1956.544983 0.0019 MDMin: 48 11:42:54 -1956.545027 0.0041 MDMin: 49 11:42:56 -1956.545062 0.0083 MDMin: 50 11:42:57 -1956.545073 0.0018 MDMin: 51 11:42:58 -1956.545089 0.0018 MDMin: 52 11:43:00 -1956.545109 0.0017 MDMin: 53 11:43:01 -1956.545132 0.0017 MDMin: 54 11:43:02 -1956.545158 0.0023 MDMin: 55 11:43:03 -1956.545181 0.0045 MDMin: 56 11:43:04 -1956.545195 0.0064 MDMin: 57 11:43:05 -1956.545199 0.0041 MDMin: 58 11:43:06 -1956.545206 0.0014 MDMin: 59 11:43:07 -1956.545213 0.0013 MDMin: 60 11:43:08 -1956.545222 0.0013 MDMin: 61 11:43:09 -1956.545233 0.0013 MDMin: 62 11:43:10 -1956.545244 0.0021 MDMin: 63 11:43:11 -1956.545251 0.0033 MDMin: 64 11:43:12 -1956.545254 0.0011 MDMin: 65 11:43:14 -1956.545258 0.0011 MDMin: 66 11:43:15 -1956.545263 0.0010 MDMin: 67 11:43:17 -1956.545268 0.0012 MDMin: 68 11:43:17 -1956.545273 0.0018 MDMin: 69 11:43:18 -1956.545277 0.0015 MDMin: 70 11:43:20 -1956.545279 0.0009 Optimization terminated successfully. Current function value: 1956.543501 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1377793106246372 Migration Energy: 0.5034552761712803 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:22 -3384.197272 1.8994 MDMin: 1 11:43:23 -3384.449638 1.4029 MDMin: 2 11:43:24 -3384.791218 0.4433 MDMin: 3 11:43:25 -3384.904941 0.1514 MDMin: 4 11:43:25 -3384.926639 0.1216 MDMin: 5 11:43:26 -3384.935857 0.0528 MDMin: 6 11:43:27 -3384.942881 0.0522 MDMin: 7 11:43:28 -3384.948198 0.0418 MDMin: 8 11:43:29 -3384.951076 0.0683 MDMin: 9 11:43:31 -3384.952492 0.0201 MDMin: 10 11:43:31 -3384.953594 0.0175 MDMin: 11 11:43:32 -3384.954799 0.0199 MDMin: 12 11:43:33 -3384.955897 0.0302 MDMin: 13 11:43:33 -3384.956469 0.0288 MDMin: 14 11:43:34 -3384.956690 0.0115 MDMin: 15 11:43:35 -3384.957079 0.0097 MDMin: 16 11:43:36 -3384.957577 0.0089 MDMin: 17 11:43:37 -3384.958143 0.0113 MDMin: 18 11:43:38 -3384.958700 0.0187 MDMin: 19 11:43:39 -3384.959016 0.0247 MDMin: 20 11:43:41 -3384.959096 0.0114 MDMin: 21 11:43:41 -3384.959272 0.0067 MDMin: 22 11:43:43 -3384.959488 0.0067 MDMin: 23 11:43:44 -3384.959736 0.0078 MDMin: 24 11:43:45 -3384.959976 0.0124 MDMin: 25 11:43:47 -3384.960135 0.0134 MDMin: 26 11:43:47 -3384.960224 0.0050 MDMin: 27 11:43:48 -3384.960343 0.0047 MDMin: 28 11:43:49 -3384.960496 0.0048 MDMin: 29 11:43:49 -3384.960676 0.0073 MDMin: 30 11:43:51 -3384.960847 0.0143 MDMin: 31 11:43:52 -3384.960937 0.0110 MDMin: 32 11:43:53 -3384.960988 0.0036 MDMin: 33 11:43:53 -3384.961067 0.0033 MDMin: 34 11:43:55 -3384.961174 0.0033 MDMin: 35 11:43:56 -3384.961301 0.0030 MDMin: 36 11:43:58 -3384.961446 0.0041 MDMin: 37 11:44:00 -3384.961594 0.0089 MDMin: 38 11:44:01 -3384.961679 0.0155 MDMin: 39 11:44:02 -3384.961692 0.0092 MDMin: 40 11:44:03 -3384.961726 0.0024 MDMin: 41 11:44:05 -3384.961771 0.0026 MDMin: 42 11:44:06 -3384.961830 0.0022 MDMin: 43 11:44:06 -3384.961901 0.0027 MDMin: 44 11:44:07 -3384.961976 0.0035 MDMin: 45 11:44:08 -3384.962039 0.0052 MDMin: 46 11:44:09 -3384.962063 0.0018 MDMin: 47 11:44:10 -3384.962091 0.0020 MDMin: 48 11:44:11 -3384.962127 0.0019 MDMin: 49 11:44:12 -3384.962171 0.0026 MDMin: 50 11:44:13 -3384.962215 0.0057 MDMin: 51 11:44:14 -3384.962243 0.0073 MDMin: 52 11:44:14 -3384.962254 0.0018 MDMin: 53 11:44:16 -3384.962273 0.0017 MDMin: 54 11:44:17 -3384.962300 0.0016 MDMin: 55 11:44:18 -3384.962331 0.0016 MDMin: 56 11:44:19 -3384.962366 0.0035 MDMin: 57 11:44:20 -3384.962394 0.0078 MDMin: 58 11:44:21 -3384.962404 0.0015 MDMin: 59 11:44:22 -3384.962417 0.0015 MDMin: 60 11:44:24 -3384.962434 0.0014 MDMin: 61 11:44:26 -3384.962456 0.0014 MDMin: 62 11:44:27 -3384.962480 0.0021 MDMin: 63 11:44:28 -3384.962501 0.0045 MDMin: 64 11:44:29 -3384.962513 0.0028 MDMin: 65 11:44:30 -3384.962520 0.0012 MDMin: 66 11:44:31 -3384.962528 0.0012 MDMin: 67 11:44:32 -3384.962540 0.0011 MDMin: 68 11:44:33 -3384.962554 0.0014 MDMin: 69 11:44:34 -3384.962569 0.0022 MDMin: 70 11:44:35 -3384.962582 0.0033 MDMin: 71 11:44:35 -3384.962589 0.0011 MDMin: 72 11:44:37 -3384.962593 0.0010 MDMin: 73 11:44:37 -3384.962600 0.0010 MDMin: 74 11:44:38 -3384.962608 0.0011 MDMin: 75 11:44:39 -3384.962618 0.0016 MDMin: 76 11:44:40 -3384.962625 0.0028 MDMin: 77 11:44:40 -3384.962628 0.0010 Optimization terminated successfully. Current function value: 3384.960861 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1354501599321338 Migration Energy: 0.50374195231052 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.502836439702719, 1.1426853044952168] [5, 0.5034552761712803, 1.1377793106246372] [6, 0.50374195231052, 1.1354501599321338] [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: [0.502836439702719, 0.5034552761712803] Fitting Results: (array([ 0.50410455, -0.08115888]), 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: [0.5034552761712803, 0.50374195231052] Fitting Results: (array([ 0.50413574, -0.08505776]), 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: [0.502836439702719, 0.5034552761712803, 0.50374195231052] Fitting Results: (array([ 0.50411827, -0.08215036]), array([5.27291343e-11]), 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: [1.1426853044952168, 1.1377793106246372] Fitting Results: (array([1.13263204, 0.64340903]), 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: [1.1377793106246372, 1.1354501599321338] Fitting Results: (array([1.13225078, 0.69106669]), 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: [1.1426853044952168, 1.1377793106246372, 1.1354501599321338] Fitting Results: (array([1.13246436, 0.65552828]), array([7.87839053e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5041357382160692, 1.747285228226314e-05] Vacancy Formation Energy: [1.132250777112761, 0.000213578355022781] 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" 0.5041357382160692 "source-unit" "eV" "source-std-uncert-value" 1.747285228226314e-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" 4.070110480487348 "source-unit" "angstrom" } "host-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-c" { "source-value" 4.070110480487348 "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" 1.132250777112761 "source-unit" "eV" "source-std-uncert-value" 0.000213578355022781 } "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" 4.070110480487348 "source-unit" "angstrom" } "host-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "host-c" { "source-value" 4.070110480487348 "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" -15.696871624157247 "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" 4.070110480487348 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.070110480487348 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070110480487348 "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" ] } } ]