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: Al EAM_Dynamo_Sturgeon_Laird_Al__MO_120808805541_004 fcc [4.05001024902] 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 11:03:53 -862.526031 1.2770 MDMin: 1 11:03:53 -862.646570 1.0388 MDMin: 2 11:03:53 -862.853743 0.4817 MDMin: 3 11:03:53 -862.950582 0.1297 MDMin: 4 11:03:53 -862.979972 0.1184 MDMin: 5 11:03:53 -862.990981 0.0650 MDMin: 6 11:03:53 -862.996855 0.0471 MDMin: 7 11:03:53 -863.000354 0.0280 MDMin: 8 11:03:53 -863.003414 0.0256 MDMin: 9 11:03:54 -863.005987 0.0343 MDMin: 10 11:03:54 -863.007715 0.0517 MDMin: 11 11:03:54 -863.008563 0.0244 MDMin: 12 11:03:54 -863.009211 0.0181 MDMin: 13 11:03:54 -863.009924 0.0162 MDMin: 14 11:03:54 -863.010647 0.0222 MDMin: 15 11:03:54 -863.011234 0.0306 MDMin: 16 11:03:54 -863.011568 0.0173 MDMin: 17 11:03:54 -863.011858 0.0101 MDMin: 18 11:03:55 -863.012202 0.0093 MDMin: 19 11:03:55 -863.012593 0.0111 MDMin: 20 11:03:55 -863.012987 0.0155 MDMin: 21 11:03:55 -863.013281 0.0203 MDMin: 22 11:03:55 -863.013430 0.0079 MDMin: 23 11:03:55 -863.013592 0.0070 MDMin: 24 11:03:55 -863.013791 0.0069 MDMin: 25 11:03:55 -863.014015 0.0064 MDMin: 26 11:03:55 -863.014238 0.0101 MDMin: 27 11:03:56 -863.014391 0.0122 MDMin: 28 11:03:56 -863.014451 0.0051 MDMin: 29 11:03:56 -863.014535 0.0048 MDMin: 30 11:03:56 -863.014640 0.0046 MDMin: 31 11:03:56 -863.014762 0.0042 MDMin: 32 11:03:56 -863.014890 0.0041 MDMin: 33 11:03:56 -863.015014 0.0054 MDMin: 34 11:03:56 -863.015082 0.0097 MDMin: 35 11:03:56 -863.015087 0.0075 MDMin: 36 11:03:57 -863.015104 0.0031 MDMin: 37 11:03:57 -863.015134 0.0029 MDMin: 38 11:03:57 -863.015170 0.0027 MDMin: 39 11:03:57 -863.015211 0.0026 MDMin: 40 11:03:57 -863.015253 0.0031 MDMin: 41 11:03:57 -863.015282 0.0042 MDMin: 42 11:03:57 -863.015292 0.0020 MDMin: 43 11:03:57 -863.015306 0.0019 MDMin: 44 11:03:57 -863.015324 0.0018 MDMin: 45 11:03:57 -863.015344 0.0016 MDMin: 46 11:03:58 -863.015366 0.0015 MDMin: 47 11:03:58 -863.015389 0.0015 MDMin: 48 11:03:58 -863.015407 0.0037 MDMin: 49 11:03:58 -863.015410 0.0012 MDMin: 50 11:03:58 -863.015415 0.0011 MDMin: 51 11:03:58 -863.015421 0.0011 MDMin: 52 11:03:58 -863.015427 0.0011 MDMin: 53 11:03:58 -863.015433 0.0013 MDMin: 54 11:03:58 -863.015436 0.0010 MDMin: 55 11:03:59 -863.015439 0.0008 Optimization terminated successfully. Current function value: 863.012668 Iterations: 15 Function evaluations: 30 Formation Energy: 0.885799261594 Migration Energy: 0.552025966149 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:04:01 -1689.684915 1.2799 MDMin: 1 11:04:01 -1689.805978 1.0408 MDMin: 2 11:04:01 -1690.013860 0.4819 MDMin: 3 11:04:01 -1690.110828 0.1300 MDMin: 4 11:04:01 -1690.140210 0.1188 MDMin: 5 11:04:02 -1690.151273 0.0649 MDMin: 6 11:04:02 -1690.157137 0.0476 MDMin: 7 11:04:02 -1690.160590 0.0281 MDMin: 8 11:04:02 -1690.163526 0.0261 MDMin: 9 11:04:02 -1690.165900 0.0349 MDMin: 10 11:04:02 -1690.167416 0.0495 MDMin: 11 11:04:03 -1690.168134 0.0206 MDMin: 12 11:04:03 -1690.168760 0.0163 MDMin: 13 11:04:03 -1690.169455 0.0154 MDMin: 14 11:04:03 -1690.170156 0.0220 MDMin: 15 11:04:03 -1690.170707 0.0314 MDMin: 16 11:04:03 -1690.171001 0.0146 MDMin: 17 11:04:04 -1690.171290 0.0094 MDMin: 18 11:04:04 -1690.171644 0.0086 MDMin: 19 11:04:04 -1690.172051 0.0112 MDMin: 20 11:04:04 -1690.172467 0.0161 MDMin: 21 11:04:04 -1690.172786 0.0215 MDMin: 22 11:04:04 -1690.172952 0.0082 MDMin: 23 11:04:05 -1690.173133 0.0066 MDMin: 24 11:04:05 -1690.173359 0.0067 MDMin: 25 11:04:05 -1690.173621 0.0063 MDMin: 26 11:04:05 -1690.173894 0.0110 MDMin: 27 11:04:05 -1690.174111 0.0149 MDMin: 28 11:04:05 -1690.174210 0.0059 MDMin: 29 11:04:06 -1690.174315 0.0050 MDMin: 30 11:04:06 -1690.174448 0.0050 MDMin: 31 11:04:06 -1690.174604 0.0047 MDMin: 32 11:04:06 -1690.174773 0.0063 MDMin: 33 11:04:06 -1690.174922 0.0098 MDMin: 34 11:04:06 -1690.174995 0.0067 MDMin: 35 11:04:07 -1690.175046 0.0038 MDMin: 36 11:04:07 -1690.175114 0.0037 MDMin: 37 11:04:07 -1690.175199 0.0035 MDMin: 38 11:04:07 -1690.175298 0.0035 MDMin: 39 11:04:07 -1690.175404 0.0034 MDMin: 40 11:04:07 -1690.175496 0.0076 MDMin: 41 11:04:08 -1690.175532 0.0032 MDMin: 42 11:04:08 -1690.175557 0.0027 MDMin: 43 11:04:08 -1690.175593 0.0026 MDMin: 44 11:04:08 -1690.175638 0.0025 MDMin: 45 11:04:08 -1690.175691 0.0024 MDMin: 46 11:04:08 -1690.175749 0.0023 MDMin: 47 11:04:09 -1690.175810 0.0023 MDMin: 48 11:04:09 -1690.175860 0.0049 MDMin: 49 11:04:09 -1690.175870 0.0019 MDMin: 50 11:04:09 -1690.175887 0.0018 MDMin: 51 11:04:09 -1690.175909 0.0018 MDMin: 52 11:04:09 -1690.175934 0.0017 MDMin: 53 11:04:10 -1690.175960 0.0018 MDMin: 54 11:04:10 -1690.175982 0.0024 MDMin: 55 11:04:10 -1690.175990 0.0015 MDMin: 56 11:04:10 -1690.175999 0.0014 MDMin: 57 11:04:11 -1690.176010 0.0014 MDMin: 58 11:04:11 -1690.176024 0.0013 MDMin: 59 11:04:11 -1690.176039 0.0013 MDMin: 60 11:04:11 -1690.176054 0.0014 MDMin: 61 11:04:11 -1690.176063 0.0015 MDMin: 62 11:04:12 -1690.176066 0.0011 MDMin: 63 11:04:12 -1690.176071 0.0010 MDMin: 64 11:04:12 -1690.176079 0.0010 Optimization terminated successfully. Current function value: 1690.173299 Iterations: 15 Function evaluations: 30 Formation Energy: 0.885554866153 Migration Energy: 0.552110292801 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:04:15 -2923.645782 1.2797 MDMin: 1 11:04:15 -2923.766809 1.0406 MDMin: 2 11:04:16 -2923.974632 0.4817 MDMin: 3 11:04:16 -2924.071544 0.1299 MDMin: 4 11:04:16 -2924.100910 0.1188 MDMin: 5 11:04:17 -2924.111954 0.0649 MDMin: 6 11:04:17 -2924.117813 0.0475 MDMin: 7 11:04:17 -2924.121265 0.0281 MDMin: 8 11:04:18 -2924.124201 0.0261 MDMin: 9 11:04:18 -2924.126564 0.0349 MDMin: 10 11:04:18 -2924.128052 0.0496 MDMin: 11 11:04:19 -2924.128741 0.0199 MDMin: 12 11:04:19 -2924.129351 0.0159 MDMin: 13 11:04:19 -2924.130024 0.0152 MDMin: 14 11:04:19 -2924.130698 0.0215 MDMin: 15 11:04:20 -2924.131212 0.0314 MDMin: 16 11:04:20 -2924.131472 0.0129 MDMin: 17 11:04:20 -2924.131743 0.0091 MDMin: 18 11:04:21 -2924.132076 0.0083 MDMin: 19 11:04:21 -2924.132459 0.0108 MDMin: 20 11:04:21 -2924.132846 0.0158 MDMin: 21 11:04:22 -2924.133135 0.0208 MDMin: 22 11:04:22 -2924.133279 0.0071 MDMin: 23 11:04:22 -2924.133449 0.0062 MDMin: 24 11:04:22 -2924.133662 0.0062 MDMin: 25 11:04:23 -2924.133912 0.0057 MDMin: 26 11:04:23 -2924.134176 0.0101 MDMin: 27 11:04:23 -2924.134395 0.0149 MDMin: 28 11:04:24 -2924.134493 0.0065 MDMin: 29 11:04:24 -2924.134589 0.0046 MDMin: 30 11:04:24 -2924.134713 0.0045 MDMin: 31 11:04:24 -2924.134863 0.0043 MDMin: 32 11:04:25 -2924.135030 0.0052 MDMin: 33 11:04:25 -2924.135192 0.0084 MDMin: 34 11:04:25 -2924.135292 0.0099 MDMin: 35 11:04:25 -2924.135339 0.0034 MDMin: 36 11:04:26 -2924.135407 0.0033 MDMin: 37 11:04:26 -2924.135496 0.0032 MDMin: 38 11:04:26 -2924.135603 0.0030 MDMin: 39 11:04:27 -2924.135724 0.0029 MDMin: 40 11:04:27 -2924.135855 0.0027 MDMin: 41 11:04:27 -2924.135990 0.0029 MDMin: 42 11:04:27 -2924.136095 0.0054 MDMin: 43 11:04:28 -2924.136109 0.0028 MDMin: 44 11:04:28 -2924.136142 0.0023 MDMin: 45 11:04:28 -2924.136177 0.0022 MDMin: 46 11:04:28 -2924.136219 0.0021 MDMin: 47 11:04:29 -2924.136268 0.0021 MDMin: 48 11:04:29 -2924.136319 0.0021 MDMin: 49 11:04:29 -2924.136361 0.0022 MDMin: 50 11:04:30 -2924.136386 0.0019 MDMin: 51 11:04:30 -2924.136408 0.0018 MDMin: 52 11:04:30 -2924.136434 0.0017 MDMin: 53 11:04:30 -2924.136466 0.0017 MDMin: 54 11:04:31 -2924.136502 0.0017 MDMin: 55 11:04:31 -2924.136536 0.0020 MDMin: 56 11:04:31 -2924.136559 0.0026 MDMin: 57 11:04:32 -2924.136572 0.0015 MDMin: 58 11:04:32 -2924.136588 0.0014 MDMin: 59 11:04:32 -2924.136608 0.0014 MDMin: 60 11:04:32 -2924.136633 0.0014 MDMin: 61 11:04:33 -2924.136659 0.0015 MDMin: 62 11:04:33 -2924.136684 0.0031 MDMin: 63 11:04:33 -2924.136697 0.0023 MDMin: 64 11:04:33 -2924.136704 0.0012 MDMin: 65 11:04:34 -2924.136714 0.0012 MDMin: 66 11:04:34 -2924.136727 0.0011 MDMin: 67 11:04:34 -2924.136743 0.0011 MDMin: 68 11:04:35 -2924.136761 0.0010 MDMin: 69 11:04:35 -2924.136781 0.0010 MDMin: 70 11:04:35 -2924.136801 0.0010 MDMin: 71 11:04:36 -2924.136815 0.0021 MDMin: 72 11:04:36 -2924.136817 0.0013 MDMin: 73 11:04:36 -2924.136821 0.0009 Optimization terminated successfully. Current function value: 2924.134036 Iterations: 15 Function evaluations: 30 Formation Energy: 0.885452531155 Migration Energy: 0.552179678216 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5520259661490172, 0.8857992615935473] [5, 0.5521102928012169, 0.8855548661533703] [6, 0.5521796782159072, 0.8854525311553516] [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: [0.5520259661490172, 0.5521102928012169] Fitting Results: (array([ 0.55219877, -0.01105923]), 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: [0.5521102928012169, 0.5521796782159072] Fitting Results: (array([ 0.55227499, -0.02058688]), 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: [0.5520259661490172, 0.5521102928012169, 0.5521796782159072] Fitting Results: (array([ 0.55223229, -0.01348209]), array([3.14878901e-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: [0.8857992615935473, 0.8855548661533703] Fitting Results: (array([0.88529845, 0.03205186]), 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: [0.8855548661533703, 0.8854525311553516] Fitting Results: (array([0.88531196, 0.03036313]), 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: [0.8857992615935473, 0.8855548661533703, 0.8854525311553516] Fitting Results: (array([0.88530439, 0.03162242]), array([9.89218959e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.552274987851471, 7.439074192853717e-05] Vacancy Formation Energy: [0.8853119611031283, 4.3740784676667567e-05] FIRE Uncertainty: 4.30810941907e-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" 0.552274987851471 "source-unit" "eV" "source-std-uncert-value" 7.439074192853717e-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" 4.05001024902 "source-unit" "angstrom" } "host-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "host-c" { "source-value" 4.05001024902 "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" [ "Al" ] } } { "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" 0.8853119611031283 "source-unit" "eV" "source-std-uncert-value" 4.3740784676667567e-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" 4.05001024902 "source-unit" "angstrom" } "host-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "host-c" { "source-value" 4.05001024902 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.560007731295014 "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" 4.05001024902 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05001024902 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05001024902 "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" [ "Al" ] } } ]