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_NormanStarikovStegailov_2012_Au__MO_592431957881_000 fcc [4.068500626087188] 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 11:41:31 -1093.482785 2.7064 MDMin: 1 11:41:32 -1093.958224 1.6580 MDMin: 2 11:41:32 -1094.331386 0.3279 MDMin: 3 11:41:33 -1094.397890 0.2481 MDMin: 4 11:41:34 -1094.424759 0.1272 MDMin: 5 11:41:35 -1094.436119 0.1708 MDMin: 6 11:41:35 -1094.444830 0.0490 MDMin: 7 11:41:36 -1094.449532 0.0444 MDMin: 8 11:41:37 -1094.454183 0.0465 MDMin: 9 11:41:38 -1094.457508 0.0682 MDMin: 10 11:41:39 -1094.459535 0.0622 MDMin: 11 11:41:40 -1094.460358 0.0269 MDMin: 12 11:41:40 -1094.461457 0.0207 MDMin: 13 11:41:42 -1094.462747 0.0202 MDMin: 14 11:41:42 -1094.464050 0.0389 MDMin: 15 11:41:43 -1094.464903 0.0539 MDMin: 16 11:41:43 -1094.465190 0.0166 MDMin: 17 11:41:44 -1094.465676 0.0129 MDMin: 18 11:41:45 -1094.466269 0.0145 MDMin: 19 11:41:46 -1094.466860 0.0275 MDMin: 20 11:41:46 -1094.467202 0.0310 MDMin: 21 11:41:47 -1094.467326 0.0090 MDMin: 22 11:41:48 -1094.467560 0.0087 MDMin: 23 11:41:49 -1094.467856 0.0082 MDMin: 24 11:41:49 -1094.468169 0.0165 MDMin: 25 11:41:49 -1094.468374 0.0224 MDMin: 26 11:41:49 -1094.468428 0.0067 MDMin: 27 11:41:49 -1094.468543 0.0073 MDMin: 28 11:41:50 -1094.468678 0.0073 MDMin: 29 11:41:51 -1094.468806 0.0110 MDMin: 30 11:41:52 -1094.468881 0.0105 MDMin: 31 11:41:53 -1094.468923 0.0044 MDMin: 32 11:41:53 -1094.468984 0.0046 MDMin: 33 11:41:54 -1094.469061 0.0038 MDMin: 34 11:41:54 -1094.469142 0.0056 MDMin: 35 11:41:55 -1094.469195 0.0075 MDMin: 36 11:41:56 -1094.469210 0.0031 MDMin: 37 11:41:57 -1094.469241 0.0033 MDMin: 38 11:41:57 -1094.469279 0.0027 MDMin: 39 11:41:58 -1094.469318 0.0042 MDMin: 40 11:41:59 -1094.469341 0.0047 MDMin: 41 11:42:00 -1094.469352 0.0023 MDMin: 42 11:42:01 -1094.469369 0.0023 MDMin: 43 11:42:01 -1094.469392 0.0020 MDMin: 44 11:42:03 -1094.469419 0.0026 MDMin: 45 11:42:04 -1094.469441 0.0053 MDMin: 46 11:42:04 -1094.469446 0.0015 MDMin: 47 11:42:05 -1094.469456 0.0015 MDMin: 48 11:42:06 -1094.469468 0.0013 MDMin: 49 11:42:06 -1094.469482 0.0023 MDMin: 50 11:42:07 -1094.469492 0.0032 MDMin: 51 11:42:07 -1094.469494 0.0011 MDMin: 52 11:42:08 -1094.469500 0.0011 MDMin: 53 11:42:09 -1094.469506 0.0011 MDMin: 54 11:42:10 -1094.469513 0.0014 MDMin: 55 11:42:10 -1094.469518 0.0012 MDMin: 56 11:42:11 -1094.469522 0.0009 Optimization terminated successfully. Current function value: 1094.466233 Iterations: 15 Function evaluations: 30 Formation Energy: 1.235207957167404 Migration Energy: 0.6360751771660489 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:42:13 -2142.520406 2.7206 MDMin: 1 11:42:13 -2143.000445 1.6638 MDMin: 2 11:42:14 -2143.374983 0.3303 MDMin: 3 11:42:15 -2143.441647 0.2458 MDMin: 4 11:42:16 -2143.469333 0.1264 MDMin: 5 11:42:16 -2143.480425 0.1807 MDMin: 6 11:42:16 -2143.489705 0.0493 MDMin: 7 11:42:16 -2143.494275 0.0428 MDMin: 8 11:42:17 -2143.498812 0.0452 MDMin: 9 11:42:18 -2143.502105 0.0668 MDMin: 10 11:42:18 -2143.503953 0.0626 MDMin: 11 11:42:19 -2143.504653 0.0273 MDMin: 12 11:42:20 -2143.505689 0.0198 MDMin: 13 11:42:21 -2143.506917 0.0198 MDMin: 14 11:42:22 -2143.508193 0.0374 MDMin: 15 11:42:23 -2143.509096 0.0508 MDMin: 16 11:42:23 -2143.509448 0.0166 MDMin: 17 11:42:24 -2143.509957 0.0128 MDMin: 18 11:42:25 -2143.510599 0.0173 MDMin: 19 11:42:26 -2143.511268 0.0281 MDMin: 20 11:42:27 -2143.511699 0.0383 MDMin: 21 11:42:28 -2143.511871 0.0090 MDMin: 22 11:42:29 -2143.512167 0.0096 MDMin: 23 11:42:30 -2143.512560 0.0081 MDMin: 24 11:42:30 -2143.513007 0.0127 MDMin: 25 11:42:31 -2143.513392 0.0227 MDMin: 26 11:42:33 -2143.513517 0.0108 MDMin: 27 11:42:33 -2143.513646 0.0070 MDMin: 28 11:42:34 -2143.513824 0.0070 MDMin: 29 11:42:35 -2143.514036 0.0099 MDMin: 30 11:42:35 -2143.514233 0.0175 MDMin: 31 11:42:36 -2143.514325 0.0123 MDMin: 32 11:42:37 -2143.514387 0.0052 MDMin: 33 11:42:38 -2143.514483 0.0055 MDMin: 34 11:42:39 -2143.514608 0.0046 MDMin: 35 11:42:39 -2143.514751 0.0061 MDMin: 36 11:42:39 -2143.514872 0.0115 MDMin: 37 11:42:40 -2143.514908 0.0044 MDMin: 38 11:42:41 -2143.514955 0.0038 MDMin: 39 11:42:42 -2143.515019 0.0040 MDMin: 40 11:42:43 -2143.515094 0.0039 MDMin: 41 11:42:43 -2143.515163 0.0089 MDMin: 42 11:42:44 -2143.515190 0.0048 MDMin: 43 11:42:45 -2143.515209 0.0031 MDMin: 44 11:42:46 -2143.515240 0.0030 MDMin: 45 11:42:47 -2143.515281 0.0028 MDMin: 46 11:42:48 -2143.515327 0.0047 MDMin: 47 11:42:48 -2143.515364 0.0095 MDMin: 48 11:42:49 -2143.515373 0.0023 MDMin: 49 11:42:49 -2143.515392 0.0023 MDMin: 50 11:42:50 -2143.515416 0.0021 MDMin: 51 11:42:51 -2143.515445 0.0035 MDMin: 52 11:42:52 -2143.515468 0.0070 MDMin: 53 11:42:53 -2143.515474 0.0018 MDMin: 54 11:42:53 -2143.515486 0.0017 MDMin: 55 11:42:54 -2143.515501 0.0016 MDMin: 56 11:42:55 -2143.515520 0.0016 MDMin: 57 11:42:56 -2143.515540 0.0039 MDMin: 58 11:42:57 -2143.515548 0.0044 MDMin: 59 11:42:58 -2143.515549 0.0027 MDMin: 60 11:42:59 -2143.515554 0.0013 MDMin: 61 11:43:00 -2143.515561 0.0013 MDMin: 62 11:43:00 -2143.515570 0.0012 MDMin: 63 11:43:01 -2143.515579 0.0024 MDMin: 64 11:43:02 -2143.515586 0.0026 MDMin: 65 11:43:03 -2143.515589 0.0010 MDMin: 66 11:43:04 -2143.515594 0.0009 Optimization terminated successfully. Current function value: 2143.512236 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2331496427573256 Migration Energy: 0.6366556034481619 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:43:06 -3707.487859 2.7227 MDMin: 1 11:43:06 -3707.968596 1.6645 MDMin: 2 11:43:07 -3708.343247 0.3304 MDMin: 3 11:43:08 -3708.409787 0.2452 MDMin: 4 11:43:08 -3708.437470 0.1258 MDMin: 5 11:43:10 -3708.448577 0.1808 MDMin: 6 11:43:11 -3708.457903 0.0492 MDMin: 7 11:43:12 -3708.462492 0.0434 MDMin: 8 11:43:14 -3708.467031 0.0452 MDMin: 9 11:43:15 -3708.470282 0.0664 MDMin: 10 11:43:16 -3708.472133 0.0616 MDMin: 11 11:43:17 -3708.472834 0.0262 MDMin: 12 11:43:18 -3708.473857 0.0196 MDMin: 13 11:43:20 -3708.475073 0.0195 MDMin: 14 11:43:20 -3708.476332 0.0354 MDMin: 15 11:43:21 -3708.477214 0.0493 MDMin: 16 11:43:22 -3708.477547 0.0158 MDMin: 17 11:43:23 -3708.478046 0.0120 MDMin: 18 11:43:24 -3708.478677 0.0164 MDMin: 19 11:43:24 -3708.479342 0.0265 MDMin: 20 11:43:26 -3708.479787 0.0383 MDMin: 21 11:43:27 -3708.479959 0.0090 MDMin: 22 11:43:28 -3708.480253 0.0093 MDMin: 23 11:43:29 -3708.480643 0.0081 MDMin: 24 11:43:30 -3708.481091 0.0136 MDMin: 25 11:43:31 -3708.481474 0.0211 MDMin: 26 11:43:32 -3708.481609 0.0102 MDMin: 27 11:43:33 -3708.481756 0.0069 MDMin: 28 11:43:34 -3708.481956 0.0073 MDMin: 29 11:43:34 -3708.482196 0.0103 MDMin: 30 11:43:35 -3708.482417 0.0184 MDMin: 31 11:43:36 -3708.482525 0.0125 MDMin: 32 11:43:37 -3708.482604 0.0053 MDMin: 33 11:43:39 -3708.482722 0.0057 MDMin: 34 11:43:40 -3708.482875 0.0051 MDMin: 35 11:43:41 -3708.483044 0.0101 MDMin: 36 11:43:42 -3708.483169 0.0135 MDMin: 37 11:43:42 -3708.483211 0.0044 MDMin: 38 11:43:43 -3708.483287 0.0043 MDMin: 39 11:43:44 -3708.483389 0.0040 MDMin: 40 11:43:45 -3708.483513 0.0043 MDMin: 41 11:43:46 -3708.483645 0.0099 MDMin: 42 11:43:47 -3708.483722 0.0191 MDMin: 43 11:43:47 -3708.483732 0.0115 MDMin: 44 11:43:49 -3708.483765 0.0042 MDMin: 45 11:43:49 -3708.483801 0.0035 MDMin: 46 11:43:51 -3708.483849 0.0030 MDMin: 47 11:43:52 -3708.483905 0.0048 MDMin: 48 11:43:52 -3708.483957 0.0066 MDMin: 49 11:43:53 -3708.483985 0.0045 MDMin: 50 11:43:54 -3708.484007 0.0025 MDMin: 51 11:43:55 -3708.484038 0.0027 MDMin: 52 11:43:56 -3708.484077 0.0023 MDMin: 53 11:43:57 -3708.484119 0.0036 MDMin: 54 11:43:58 -3708.484147 0.0038 MDMin: 55 11:44:00 -3708.484159 0.0022 MDMin: 56 11:44:01 -3708.484180 0.0021 MDMin: 57 11:44:02 -3708.484208 0.0020 MDMin: 58 11:44:02 -3708.484242 0.0019 MDMin: 59 11:44:03 -3708.484280 0.0022 MDMin: 60 11:44:04 -3708.484309 0.0057 MDMin: 61 11:44:05 -3708.484314 0.0021 MDMin: 62 11:44:07 -3708.484326 0.0018 MDMin: 63 11:44:08 -3708.484338 0.0017 MDMin: 64 11:44:09 -3708.484350 0.0015 MDMin: 65 11:44:10 -3708.484364 0.0022 MDMin: 66 11:44:10 -3708.484377 0.0026 MDMin: 67 11:44:11 -3708.484386 0.0024 MDMin: 68 11:44:12 -3708.484394 0.0015 MDMin: 69 11:44:13 -3708.484404 0.0017 MDMin: 70 11:44:14 -3708.484414 0.0019 MDMin: 71 11:44:15 -3708.484424 0.0028 MDMin: 72 11:44:16 -3708.484431 0.0019 MDMin: 73 11:44:17 -3708.484437 0.0014 MDMin: 74 11:44:17 -3708.484444 0.0012 MDMin: 75 11:44:18 -3708.484453 0.0017 MDMin: 76 11:44:19 -3708.484461 0.0019 MDMin: 77 11:44:20 -3708.484466 0.0017 MDMin: 78 11:44:21 -3708.484471 0.0010 Optimization terminated successfully. Current function value: 3708.481074 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2323278105332065 Migration Energy: 0.636701849759902 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6360751771660489, 1.235207957167404] [5, 0.6366556034481619, 1.2331496427573256] [6, 0.636701849759902, 1.2323278105332065] [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: [0.6360751771660489, 0.6366556034481619] Fitting Results: (array([ 0.63726458, -0.07612148]), 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: [0.6366556034481619, 0.636701849759902] Fitting Results: (array([ 0.63676537, -0.01372143]), 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: [0.6360751771660489, 0.6366556034481619, 0.636701849759902] Fitting Results: (array([ 0.63704502, -0.06025328]), array([1.35064732e-08]), 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: [1.235207957167404, 1.2331496427573256] Fitting Results: (array([1.2309901 , 0.26994287]), 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: [1.2331496427573256, 1.2323278105332065] Fitting Results: (array([1.23119892, 0.24384033]), 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: [1.235207957167404, 1.2331496427573256, 1.2323278105332065] Fitting Results: (array([1.23108194, 0.26330505]), array([2.363403e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6367653749133911, 0.0002796465495601419] Vacancy Formation Energy: [1.2311989201154607, 0.00011697885753925163] 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" 0.6367653749133911 "source-unit" "eV" "source-std-uncert-value" 0.0002796465495601419 } "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" 4.068500626087188 "source-unit" "angstrom" } "host-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-c" { "source-value" 4.068500626087188 "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" 1.2311989201154607 "source-unit" "eV" "source-std-uncert-value" 0.00011697885753925163 } "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" 4.068500626087188 "source-unit" "angstrom" } "host-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "host-c" { "source-value" 4.068500626087188 "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" -17.19745123354166 "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" 4.068500626087188 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.068500626087188 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.068500626087188 "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" ] } } ]