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 EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002 fcc [3.59278655052] 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 22:58:37 -892.708005 2.1343 MDMin: 1 22:58:37 -893.016127 1.4142 MDMin: 2 22:58:37 -893.316694 0.2906 MDMin: 3 22:58:37 -893.382445 0.2576 MDMin: 4 22:58:37 -893.401279 0.1562 MDMin: 5 22:58:37 -893.413932 0.0595 MDMin: 6 22:58:38 -893.420639 0.0526 MDMin: 7 22:58:38 -893.427080 0.0530 MDMin: 8 22:58:38 -893.431435 0.1251 MDMin: 9 22:58:38 -893.432673 0.0419 MDMin: 10 22:58:38 -893.434117 0.0337 MDMin: 11 22:58:38 -893.435676 0.0494 MDMin: 12 22:58:38 -893.436953 0.0704 MDMin: 13 22:58:38 -893.437588 0.0442 MDMin: 14 22:58:38 -893.438111 0.0275 MDMin: 15 22:58:39 -893.438749 0.0279 MDMin: 16 22:58:39 -893.439408 0.0404 MDMin: 17 22:58:39 -893.439872 0.0399 MDMin: 18 22:58:39 -893.440172 0.0192 MDMin: 19 22:58:39 -893.440546 0.0198 MDMin: 20 22:58:39 -893.440989 0.0261 MDMin: 21 22:58:39 -893.441362 0.0392 MDMin: 22 22:58:40 -893.441558 0.0158 MDMin: 23 22:58:40 -893.441764 0.0122 MDMin: 24 22:58:40 -893.442030 0.0138 MDMin: 25 22:58:40 -893.442302 0.0224 MDMin: 26 22:58:40 -893.442471 0.0204 MDMin: 27 22:58:40 -893.442570 0.0080 MDMin: 28 22:58:40 -893.442716 0.0085 MDMin: 29 22:58:40 -893.442903 0.0091 MDMin: 30 22:58:41 -893.443081 0.0187 MDMin: 31 22:58:41 -893.443156 0.0101 MDMin: 32 22:58:41 -893.443204 0.0062 MDMin: 33 22:58:41 -893.443286 0.0056 MDMin: 34 22:58:41 -893.443397 0.0056 MDMin: 35 22:58:41 -893.443519 0.0079 MDMin: 36 22:58:41 -893.443596 0.0173 MDMin: 37 22:58:42 -893.443606 0.0094 MDMin: 38 22:58:42 -893.443640 0.0068 MDMin: 39 22:58:42 -893.443659 0.0039 MDMin: 40 22:58:42 -893.443692 0.0035 MDMin: 41 22:58:42 -893.443737 0.0035 MDMin: 42 22:58:42 -893.443786 0.0049 MDMin: 43 22:58:43 -893.443817 0.0097 MDMin: 44 22:58:43 -893.443821 0.0053 MDMin: 45 22:58:43 -893.443835 0.0038 MDMin: 46 22:58:43 -893.443845 0.0025 MDMin: 47 22:58:43 -893.443859 0.0021 MDMin: 48 22:58:43 -893.443878 0.0023 MDMin: 49 22:58:43 -893.443897 0.0040 MDMin: 50 22:58:43 -893.443905 0.0030 MDMin: 51 22:58:44 -893.443910 0.0017 MDMin: 52 22:58:44 -893.443918 0.0016 MDMin: 53 22:58:44 -893.443931 0.0015 MDMin: 54 22:58:44 -893.443946 0.0013 MDMin: 55 22:58:44 -893.443960 0.0039 MDMin: 56 22:58:44 -893.443963 0.0011 MDMin: 57 22:58:44 -893.443967 0.0011 MDMin: 58 22:58:45 -893.443973 0.0010 MDMin: 59 22:58:45 -893.443981 0.0011 MDMin: 60 22:58:45 -893.443988 0.0020 MDMin: 61 22:58:45 -893.443990 0.0009 Optimization terminated successfully. Current function value: 893.439992 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22123498545 Migration Energy: 0.79498509876 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:58:47 -1749.535978 2.1355 MDMin: 1 22:58:47 -1749.844427 1.4147 MDMin: 2 22:58:48 -1750.145119 0.2908 MDMin: 3 22:58:48 -1750.210813 0.2581 MDMin: 4 22:58:48 -1750.229676 0.1560 MDMin: 5 22:58:48 -1750.242352 0.0595 MDMin: 6 22:58:49 -1750.249021 0.0525 MDMin: 7 22:58:49 -1750.255286 0.0536 MDMin: 8 22:58:49 -1750.259295 0.1258 MDMin: 9 22:58:50 -1750.260317 0.0367 MDMin: 10 22:58:50 -1750.261781 0.0308 MDMin: 11 22:58:50 -1750.263251 0.0468 MDMin: 12 22:58:50 -1750.264390 0.0656 MDMin: 13 22:58:50 -1750.265019 0.0404 MDMin: 14 22:58:51 -1750.265584 0.0306 MDMin: 15 22:58:51 -1750.266212 0.0311 MDMin: 16 22:58:51 -1750.266815 0.0396 MDMin: 17 22:58:51 -1750.267265 0.0343 MDMin: 18 22:58:51 -1750.267633 0.0235 MDMin: 19 22:58:52 -1750.268047 0.0253 MDMin: 20 22:58:52 -1750.268494 0.0303 MDMin: 21 22:58:52 -1750.268870 0.0360 MDMin: 22 22:58:52 -1750.269136 0.0206 MDMin: 23 22:58:52 -1750.269410 0.0181 MDMin: 24 22:58:53 -1750.269729 0.0193 MDMin: 25 22:58:53 -1750.270040 0.0262 MDMin: 26 22:58:53 -1750.270265 0.0220 MDMin: 27 22:58:53 -1750.270442 0.0128 MDMin: 28 22:58:53 -1750.270651 0.0129 MDMin: 29 22:58:54 -1750.270889 0.0155 MDMin: 30 22:58:54 -1750.271095 0.0215 MDMin: 31 22:58:54 -1750.271225 0.0114 MDMin: 32 22:58:54 -1750.271354 0.0091 MDMin: 33 22:58:55 -1750.271512 0.0088 MDMin: 34 22:58:55 -1750.271680 0.0148 MDMin: 35 22:58:55 -1750.271804 0.0141 MDMin: 36 22:58:55 -1750.271882 0.0071 MDMin: 37 22:58:55 -1750.271980 0.0057 MDMin: 38 22:58:55 -1750.272101 0.0082 MDMin: 39 22:58:56 -1750.272219 0.0117 MDMin: 40 22:58:56 -1750.272288 0.0094 MDMin: 41 22:58:56 -1750.272339 0.0046 MDMin: 42 22:58:56 -1750.272410 0.0052 MDMin: 43 22:58:56 -1750.272500 0.0051 MDMin: 44 22:58:57 -1750.272583 0.0102 MDMin: 45 22:58:57 -1750.272624 0.0050 MDMin: 46 22:58:57 -1750.272658 0.0042 MDMin: 47 22:58:57 -1750.272707 0.0036 MDMin: 48 22:58:57 -1750.272770 0.0044 MDMin: 49 22:58:58 -1750.272828 0.0071 MDMin: 50 22:58:58 -1750.272854 0.0040 MDMin: 51 22:58:58 -1750.272875 0.0030 MDMin: 52 22:58:58 -1750.272908 0.0032 MDMin: 53 22:58:59 -1750.272951 0.0027 MDMin: 54 22:58:59 -1750.272992 0.0053 MDMin: 55 22:58:59 -1750.273010 0.0030 MDMin: 56 22:58:59 -1750.273022 0.0026 MDMin: 57 22:59:00 -1750.273044 0.0024 MDMin: 58 22:59:00 -1750.273072 0.0024 MDMin: 59 22:59:00 -1750.273106 0.0025 MDMin: 60 22:59:00 -1750.273129 0.0049 MDMin: 61 22:59:01 -1750.273134 0.0023 MDMin: 62 22:59:01 -1750.273147 0.0018 MDMin: 63 22:59:01 -1750.273159 0.0021 MDMin: 64 22:59:02 -1750.273171 0.0017 MDMin: 65 22:59:02 -1750.273181 0.0019 MDMin: 66 22:59:02 -1750.273192 0.0015 MDMin: 67 22:59:02 -1750.273201 0.0018 MDMin: 68 22:59:02 -1750.273210 0.0014 MDMin: 69 22:59:03 -1750.273218 0.0016 MDMin: 70 22:59:03 -1750.273226 0.0013 MDMin: 71 22:59:03 -1750.273234 0.0015 MDMin: 72 22:59:03 -1750.273241 0.0012 MDMin: 73 22:59:04 -1750.273248 0.0014 MDMin: 74 22:59:04 -1750.273254 0.0012 MDMin: 75 22:59:04 -1750.273260 0.0013 MDMin: 76 22:59:04 -1750.273266 0.0011 MDMin: 77 22:59:04 -1750.273272 0.0012 MDMin: 78 22:59:05 -1750.273277 0.0011 MDMin: 79 22:59:05 -1750.273282 0.0011 MDMin: 80 22:59:05 -1750.273287 0.0010 MDMin: 81 22:59:05 -1750.273291 0.0010 MDMin: 82 22:59:05 -1750.273296 0.0010 Optimization terminated successfully. Current function value: 1750.269250 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22110187699 Migration Energy: 0.794550173847 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:59:08 -3027.755331 2.1366 MDMin: 1 22:59:09 -3028.064043 1.4152 MDMin: 2 22:59:09 -3028.364868 0.2910 MDMin: 3 22:59:09 -3028.430588 0.2584 MDMin: 4 22:59:10 -3028.449444 0.1560 MDMin: 5 22:59:10 -3028.462119 0.0595 MDMin: 6 22:59:11 -3028.468791 0.0525 MDMin: 7 22:59:11 -3028.475063 0.0535 MDMin: 8 22:59:11 -3028.479060 0.1258 MDMin: 9 22:59:12 -3028.480062 0.0363 MDMin: 10 22:59:12 -3028.481504 0.0307 MDMin: 11 22:59:13 -3028.482919 0.0460 MDMin: 12 22:59:13 -3028.483990 0.0635 MDMin: 13 22:59:13 -3028.484585 0.0383 MDMin: 14 22:59:14 -3028.485130 0.0303 MDMin: 15 22:59:14 -3028.485724 0.0309 MDMin: 16 22:59:15 -3028.486278 0.0381 MDMin: 17 22:59:15 -3028.486689 0.0317 MDMin: 18 22:59:16 -3028.487039 0.0228 MDMin: 19 22:59:16 -3028.487433 0.0253 MDMin: 20 22:59:17 -3028.487848 0.0299 MDMin: 21 22:59:18 -3028.488192 0.0340 MDMin: 22 22:59:18 -3028.488445 0.0197 MDMin: 23 22:59:19 -3028.488712 0.0182 MDMin: 24 22:59:19 -3028.489019 0.0197 MDMin: 25 22:59:19 -3028.489315 0.0259 MDMin: 26 22:59:20 -3028.489531 0.0213 MDMin: 27 22:59:20 -3028.489711 0.0132 MDMin: 28 22:59:21 -3028.489923 0.0137 MDMin: 29 22:59:21 -3028.490161 0.0162 MDMin: 30 22:59:22 -3028.490367 0.0217 MDMin: 31 22:59:22 -3028.490506 0.0119 MDMin: 32 22:59:23 -3028.490646 0.0101 MDMin: 33 22:59:23 -3028.490816 0.0097 MDMin: 34 22:59:23 -3028.490995 0.0160 MDMin: 35 22:59:24 -3028.491132 0.0149 MDMin: 36 22:59:24 -3028.491227 0.0085 MDMin: 37 22:59:25 -3028.491340 0.0062 MDMin: 38 22:59:25 -3028.491477 0.0097 MDMin: 39 22:59:25 -3028.491612 0.0130 MDMin: 40 22:59:26 -3028.491701 0.0110 MDMin: 41 22:59:26 -3028.491770 0.0049 MDMin: 42 22:59:27 -3028.491860 0.0055 MDMin: 43 22:59:27 -3028.491970 0.0070 MDMin: 44 22:59:28 -3028.492071 0.0118 MDMin: 45 22:59:28 -3028.492130 0.0064 MDMin: 46 22:59:29 -3028.492182 0.0046 MDMin: 47 22:59:29 -3028.492253 0.0038 MDMin: 48 22:59:30 -3028.492338 0.0065 MDMin: 49 22:59:30 -3028.492412 0.0089 MDMin: 50 22:59:31 -3028.492451 0.0045 MDMin: 51 22:59:31 -3028.492494 0.0032 MDMin: 52 22:59:32 -3028.492551 0.0038 MDMin: 53 22:59:32 -3028.492615 0.0052 MDMin: 54 22:59:32 -3028.492666 0.0072 MDMin: 55 22:59:33 -3028.492692 0.0028 MDMin: 56 22:59:33 -3028.492728 0.0031 MDMin: 57 22:59:34 -3028.492775 0.0026 MDMin: 58 22:59:34 -3028.492827 0.0051 MDMin: 59 22:59:35 -3028.492861 0.0052 MDMin: 60 22:59:35 -3028.492878 0.0026 MDMin: 61 22:59:36 -3028.492907 0.0023 MDMin: 62 22:59:36 -3028.492947 0.0025 MDMin: 63 22:59:37 -3028.492995 0.0029 MDMin: 64 22:59:37 -3028.493031 0.0061 MDMin: 65 22:59:37 -3028.493040 0.0022 MDMin: 66 22:59:38 -3028.493062 0.0019 MDMin: 67 22:59:38 -3028.493090 0.0023 MDMin: 68 22:59:39 -3028.493118 0.0035 MDMin: 69 22:59:39 -3028.493132 0.0025 MDMin: 70 22:59:40 -3028.493142 0.0017 MDMin: 71 22:59:40 -3028.493159 0.0018 MDMin: 72 22:59:40 -3028.493181 0.0016 MDMin: 73 22:59:41 -3028.493205 0.0026 MDMin: 74 22:59:41 -3028.493219 0.0028 MDMin: 75 22:59:41 -3028.493224 0.0015 MDMin: 76 22:59:42 -3028.493236 0.0015 MDMin: 77 22:59:42 -3028.493252 0.0014 MDMin: 78 22:59:43 -3028.493272 0.0019 MDMin: 79 22:59:43 -3028.493285 0.0030 MDMin: 80 22:59:43 -3028.493289 0.0013 MDMin: 81 22:59:43 -3028.493298 0.0014 MDMin: 82 22:59:44 -3028.493310 0.0012 MDMin: 83 22:59:44 -3028.493321 0.0019 MDMin: 84 22:59:45 -3028.493328 0.0012 MDMin: 85 22:59:45 -3028.493333 0.0012 MDMin: 86 22:59:46 -3028.493340 0.0011 MDMin: 87 22:59:46 -3028.493350 0.0012 MDMin: 88 22:59:46 -3028.493360 0.0015 MDMin: 89 22:59:47 -3028.493365 0.0012 MDMin: 90 22:59:47 -3028.493369 0.0010 Optimization terminated successfully. Current function value: 3028.489305 Iterations: 15 Function evaluations: 30 Formation Energy: 1.22105151949 Migration Energy: 0.794394283478 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7949850987602076, 1.2212349854505646] [5, 0.794550173846801, 1.221101876988996] [6, 0.7943942834776863, 1.2210515194915388] [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: [0.7949850987602076, 0.794550173846801] Fitting Results: (array([0.79409386, 0.05703933]), 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: [0.794550173846801, 0.7943942834776863] Fitting Results: (array([0.79418015, 0.04625319]), 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: [0.7949850987602076, 0.794550173846801, 0.7943942834776863] Fitting Results: (array([0.79413181, 0.05429644]), array([4.03556885e-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: [1.2212349854505646, 1.221101876988996] Fitting Results: (array([1.22096222, 0.01745685]), 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: [1.221101876988996, 1.2210515194915388] Fitting Results: (array([1.22098235, 0.01494124]), 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: [1.2212349854505646, 1.221101876988996, 1.2210515194915388] Fitting Results: (array([1.22097107, 0.01681713]), array([2.19512582e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7941801483552762, 7.654459286012203e-05] Vacancy Formation Energy: [1.2209823471049221, 4.346117611983264e-05] FIRE Uncertainty: 4.19735215473e-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" 0.7941801483552762 "source-unit" "eV" "source-std-uncert-value" 7.654459286012203e-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" 3.59278655052 "source-unit" "angstrom" } "host-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "host-c" { "source-value" 3.59278655052 "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" 1.2209823471049221 "source-unit" "eV" "source-std-uncert-value" 4.346117611983264e-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" 3.59278655052 "source-unit" "angstrom" } "host-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "host-c" { "source-value" 3.59278655052 "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" -14.046371961722716 "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" 3.59278655052 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.59278655052 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.59278655052 "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" ] } } ]