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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 fcc [4.056164935231209] 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 11:40:57 -966.950394 2.0743 MDMin: 1 11:40:57 -967.240241 1.4008 MDMin: 2 11:40:57 -967.542810 0.3101 MDMin: 3 11:40:58 -967.613598 0.1139 MDMin: 4 11:40:58 -967.629435 0.1482 MDMin: 5 11:40:58 -967.634756 0.0466 MDMin: 6 11:40:59 -967.639412 0.0470 MDMin: 7 11:40:59 -967.643525 0.0457 MDMin: 8 11:41:00 -967.646638 0.0770 MDMin: 9 11:41:00 -967.648061 0.0561 MDMin: 10 11:41:00 -967.648955 0.0216 MDMin: 11 11:41:01 -967.650034 0.0238 MDMin: 12 11:41:01 -967.651195 0.0327 MDMin: 13 11:41:01 -967.652267 0.0457 MDMin: 14 11:41:01 -967.652920 0.0526 MDMin: 15 11:41:02 -967.653239 0.0181 MDMin: 16 11:41:02 -967.653663 0.0128 MDMin: 17 11:41:03 -967.654184 0.0178 MDMin: 18 11:41:03 -967.654748 0.0318 MDMin: 19 11:41:04 -967.655154 0.0547 MDMin: 20 11:41:04 -967.655315 0.0100 MDMin: 21 11:41:05 -967.655530 0.0077 MDMin: 22 11:41:05 -967.655804 0.0081 MDMin: 23 11:41:06 -967.656106 0.0102 MDMin: 24 11:41:06 -967.656420 0.0223 MDMin: 25 11:41:07 -967.656605 0.0322 MDMin: 26 11:41:07 -967.656654 0.0104 MDMin: 27 11:41:08 -967.656745 0.0067 MDMin: 28 11:41:08 -967.656861 0.0062 MDMin: 29 11:41:08 -967.656983 0.0085 MDMin: 30 11:41:09 -967.657095 0.0149 MDMin: 31 11:41:09 -967.657166 0.0134 MDMin: 32 11:41:10 -967.657204 0.0037 MDMin: 33 11:41:10 -967.657253 0.0038 MDMin: 34 11:41:11 -967.657311 0.0033 MDMin: 35 11:41:12 -967.657381 0.0045 MDMin: 36 11:41:12 -967.657433 0.0115 MDMin: 37 11:41:12 -967.657462 0.0070 MDMin: 38 11:41:13 -967.657474 0.0026 MDMin: 39 11:41:14 -967.657495 0.0024 MDMin: 40 11:41:14 -967.657522 0.0023 MDMin: 41 11:41:15 -967.657550 0.0027 MDMin: 42 11:41:15 -967.657583 0.0040 MDMin: 43 11:41:16 -967.657602 0.0096 MDMin: 44 11:41:16 -967.657612 0.0022 MDMin: 45 11:41:17 -967.657622 0.0020 MDMin: 46 11:41:18 -967.657633 0.0021 MDMin: 47 11:41:19 -967.657643 0.0029 MDMin: 48 11:41:20 -967.657652 0.0027 MDMin: 49 11:41:21 -967.657657 0.0017 MDMin: 50 11:41:23 -967.657663 0.0015 MDMin: 51 11:41:23 -967.657670 0.0018 MDMin: 52 11:41:25 -967.657676 0.0020 MDMin: 53 11:41:26 -967.657683 0.0021 MDMin: 54 11:41:27 -967.657687 0.0016 MDMin: 55 11:41:28 -967.657691 0.0015 MDMin: 56 11:41:29 -967.657695 0.0017 MDMin: 57 11:41:29 -967.657700 0.0019 MDMin: 58 11:41:30 -967.657704 0.0020 MDMin: 59 11:41:32 -967.657708 0.0017 MDMin: 60 11:41:33 -967.657711 0.0015 MDMin: 61 11:41:33 -967.657714 0.0015 MDMin: 62 11:41:33 -967.657717 0.0017 MDMin: 63 11:41:34 -967.657720 0.0018 MDMin: 64 11:41:34 -967.657724 0.0017 MDMin: 65 11:41:35 -967.657725 0.0015 MDMin: 66 11:41:36 -967.657728 0.0007 Optimization terminated successfully. Current function value: 967.654342 Iterations: 15 Function evaluations: 30 Formation Energy: 0.73380029976488 Migration Energy: 0.646288630322374 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:41:37 -1894.175556 2.0896 MDMin: 1 11:41:39 -1894.469403 1.4082 MDMin: 2 11:41:40 -1894.774453 0.3099 MDMin: 3 11:41:40 -1894.845599 0.1140 MDMin: 4 11:41:41 -1894.861945 0.1503 MDMin: 5 11:41:43 -1894.867451 0.0467 MDMin: 6 11:41:43 -1894.872123 0.0481 MDMin: 7 11:41:45 -1894.876126 0.0462 MDMin: 8 11:41:46 -1894.879042 0.0780 MDMin: 9 11:41:47 -1894.880301 0.0510 MDMin: 10 11:41:48 -1894.881170 0.0212 MDMin: 11 11:41:49 -1894.882159 0.0241 MDMin: 12 11:41:50 -1894.883253 0.0336 MDMin: 13 11:41:51 -1894.884226 0.0465 MDMin: 14 11:41:52 -1894.884793 0.0470 MDMin: 15 11:41:53 -1894.885121 0.0177 MDMin: 16 11:41:54 -1894.885546 0.0126 MDMin: 17 11:41:55 -1894.886048 0.0195 MDMin: 18 11:41:56 -1894.886602 0.0314 MDMin: 19 11:41:57 -1894.887022 0.0505 MDMin: 20 11:41:58 -1894.887207 0.0138 MDMin: 21 11:42:00 -1894.887441 0.0086 MDMin: 22 11:42:00 -1894.887739 0.0089 MDMin: 23 11:42:01 -1894.888083 0.0136 MDMin: 24 11:42:03 -1894.888430 0.0276 MDMin: 25 11:42:04 -1894.888637 0.0285 MDMin: 26 11:42:05 -1894.888729 0.0060 MDMin: 27 11:42:06 -1894.888877 0.0057 MDMin: 28 11:42:07 -1894.889063 0.0054 MDMin: 29 11:42:08 -1894.889294 0.0051 MDMin: 30 11:42:08 -1894.889538 0.0047 MDMin: 31 11:42:09 -1894.889771 0.0139 MDMin: 32 11:42:11 -1894.889886 0.0405 MDMin: 33 11:42:12 -1894.889931 0.0268 MDMin: 34 11:42:13 -1894.890008 0.0043 MDMin: 35 11:42:13 -1894.890064 0.0036 MDMin: 36 11:42:14 -1894.890137 0.0038 MDMin: 37 11:42:15 -1894.890220 0.0061 MDMin: 38 11:42:16 -1894.890299 0.0147 MDMin: 39 11:42:17 -1894.890344 0.0140 MDMin: 40 11:42:17 -1894.890363 0.0030 MDMin: 41 11:42:19 -1894.890397 0.0030 MDMin: 42 11:42:20 -1894.890441 0.0028 MDMin: 43 11:42:20 -1894.890493 0.0046 MDMin: 44 11:42:21 -1894.890547 0.0116 MDMin: 45 11:42:22 -1894.890575 0.0108 MDMin: 46 11:42:23 -1894.890585 0.0028 MDMin: 47 11:42:23 -1894.890604 0.0023 MDMin: 48 11:42:24 -1894.890632 0.0024 MDMin: 49 11:42:25 -1894.890662 0.0042 MDMin: 50 11:42:26 -1894.890691 0.0082 MDMin: 51 11:42:28 -1894.890708 0.0055 MDMin: 52 11:42:29 -1894.890718 0.0019 MDMin: 53 11:42:31 -1894.890733 0.0019 MDMin: 54 11:42:31 -1894.890752 0.0022 MDMin: 55 11:42:33 -1894.890773 0.0033 MDMin: 56 11:42:33 -1894.890796 0.0053 MDMin: 57 11:42:34 -1894.890811 0.0050 MDMin: 58 11:42:35 -1894.890822 0.0017 MDMin: 59 11:42:37 -1894.890831 0.0017 MDMin: 60 11:42:37 -1894.890842 0.0022 MDMin: 61 11:42:38 -1894.890856 0.0033 MDMin: 62 11:42:38 -1894.890867 0.0052 MDMin: 63 11:42:40 -1894.890879 0.0040 MDMin: 64 11:42:41 -1894.890884 0.0011 MDMin: 65 11:42:42 -1894.890889 0.0012 MDMin: 66 11:42:43 -1894.890896 0.0018 MDMin: 67 11:42:44 -1894.890904 0.0026 MDMin: 68 11:42:45 -1894.890912 0.0039 MDMin: 69 11:42:46 -1894.890918 0.0036 MDMin: 70 11:42:48 -1894.890923 0.0011 MDMin: 71 11:42:48 -1894.890927 0.0013 MDMin: 72 11:42:49 -1894.890931 0.0017 MDMin: 73 11:42:51 -1894.890935 0.0022 MDMin: 74 11:42:52 -1894.890939 0.0020 MDMin: 75 11:42:53 -1894.890942 0.0010 Optimization terminated successfully. Current function value: 1894.887528 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7328825793599663 Migration Energy: 0.6469658781459202 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:42:55 -3277.423247 2.0927 MDMin: 1 11:42:56 -3277.717919 1.4097 MDMin: 2 11:42:56 -3278.023467 0.3098 MDMin: 3 11:42:56 -3278.094567 0.1138 MDMin: 4 11:42:57 -3278.110886 0.1503 MDMin: 5 11:42:58 -3278.116425 0.0467 MDMin: 6 11:42:59 -3278.121140 0.0480 MDMin: 7 11:43:00 -3278.125186 0.0463 MDMin: 8 11:43:02 -3278.128129 0.0785 MDMin: 9 11:43:03 -3278.129383 0.0512 MDMin: 10 11:43:05 -3278.130239 0.0210 MDMin: 11 11:43:06 -3278.131206 0.0239 MDMin: 12 11:43:08 -3278.132273 0.0334 MDMin: 13 11:43:10 -3278.133211 0.0463 MDMin: 14 11:43:11 -3278.133735 0.0456 MDMin: 15 11:43:12 -3278.134040 0.0170 MDMin: 16 11:43:12 -3278.134441 0.0121 MDMin: 17 11:43:13 -3278.134922 0.0185 MDMin: 18 11:43:14 -3278.135430 0.0308 MDMin: 19 11:43:15 -3278.135827 0.0500 MDMin: 20 11:43:16 -3278.135998 0.0121 MDMin: 21 11:43:17 -3278.136215 0.0079 MDMin: 22 11:43:19 -3278.136491 0.0082 MDMin: 23 11:43:19 -3278.136827 0.0125 MDMin: 24 11:43:20 -3278.137158 0.0258 MDMin: 25 11:43:22 -3278.137369 0.0304 MDMin: 26 11:43:23 -3278.137457 0.0056 MDMin: 27 11:43:23 -3278.137601 0.0053 MDMin: 28 11:43:25 -3278.137786 0.0050 MDMin: 29 11:43:26 -3278.138006 0.0049 MDMin: 30 11:43:28 -3278.138259 0.0057 MDMin: 31 11:43:29 -3278.138495 0.0187 MDMin: 32 11:43:30 -3278.138631 0.0291 MDMin: 33 11:43:31 -3278.138651 0.0205 MDMin: 34 11:43:31 -3278.138705 0.0038 MDMin: 35 11:43:32 -3278.138775 0.0035 MDMin: 36 11:43:33 -3278.138871 0.0035 MDMin: 37 11:43:34 -3278.138981 0.0038 MDMin: 38 11:43:34 -3278.139102 0.0094 MDMin: 39 11:43:35 -3278.139197 0.0174 MDMin: 40 11:43:37 -3278.139223 0.0039 MDMin: 41 11:43:38 -3278.139269 0.0031 MDMin: 42 11:43:39 -3278.139328 0.0034 MDMin: 43 11:43:40 -3278.139393 0.0055 MDMin: 44 11:43:41 -3278.139457 0.0095 MDMin: 45 11:43:41 -3278.139496 0.0076 MDMin: 46 11:43:42 -3278.139524 0.0027 MDMin: 47 11:43:43 -3278.139558 0.0026 MDMin: 48 11:43:44 -3278.139601 0.0037 MDMin: 49 11:43:45 -3278.139648 0.0070 MDMin: 50 11:43:47 -3278.139685 0.0108 MDMin: 51 11:43:48 -3278.139704 0.0025 MDMin: 52 11:43:49 -3278.139725 0.0020 MDMin: 53 11:43:50 -3278.139753 0.0020 MDMin: 54 11:43:52 -3278.139788 0.0028 MDMin: 55 11:43:52 -3278.139823 0.0055 MDMin: 56 11:43:54 -3278.139851 0.0077 MDMin: 57 11:43:55 -3278.139865 0.0018 MDMin: 58 11:43:57 -3278.139881 0.0017 MDMin: 59 11:43:58 -3278.139903 0.0020 MDMin: 60 11:43:59 -3278.139928 0.0030 MDMin: 61 11:44:01 -3278.139955 0.0051 MDMin: 62 11:44:02 -3278.139976 0.0067 MDMin: 63 11:44:03 -3278.139992 0.0021 MDMin: 64 11:44:04 -3278.140003 0.0015 MDMin: 65 11:44:05 -3278.140015 0.0019 MDMin: 66 11:44:06 -3278.140031 0.0035 MDMin: 67 11:44:07 -3278.140043 0.0051 MDMin: 68 11:44:09 -3278.140051 0.0026 MDMin: 69 11:44:10 -3278.140059 0.0014 MDMin: 70 11:44:11 -3278.140067 0.0014 MDMin: 71 11:44:13 -3278.140078 0.0022 MDMin: 72 11:44:14 -3278.140090 0.0035 MDMin: 73 11:44:15 -3278.140098 0.0037 MDMin: 74 11:44:16 -3278.140104 0.0014 MDMin: 75 11:44:18 -3278.140110 0.0013 MDMin: 76 11:44:20 -3278.140118 0.0017 MDMin: 77 11:44:20 -3278.140127 0.0018 MDMin: 78 11:44:21 -3278.140135 0.0027 MDMin: 79 11:44:23 -3278.140141 0.0027 MDMin: 80 11:44:23 -3278.140146 0.0010 MDMin: 81 11:44:24 -3278.140150 0.0013 MDMin: 82 11:44:25 -3278.140156 0.0018 MDMin: 83 11:44:26 -3278.140163 0.0014 MDMin: 84 11:44:27 -3278.140169 0.0023 MDMin: 85 11:44:29 -3278.140174 0.0029 MDMin: 86 11:44:30 -3278.140178 0.0014 MDMin: 87 11:44:31 -3278.140181 0.0013 MDMin: 88 11:44:32 -3278.140184 0.0016 MDMin: 89 11:44:33 -3278.140189 0.0012 MDMin: 90 11:44:34 -3278.140193 0.0015 MDMin: 91 11:44:35 -3278.140196 0.0015 MDMin: 92 11:44:36 -3278.140199 0.0009 Optimization terminated successfully. Current function value: 3278.136772 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7324782268260606 Migration Energy: 0.6472743395847829 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.646288630322374, 0.73380029976488] [5, 0.6469658781459202, 0.7328825793599663] [6, 0.6472743395847829, 0.7324782268260606] [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: [0.646288630322374, 0.6469658781459202] Fitting Results: (array([ 0.64767643, -0.08881939]), 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: [0.6469658781459202, 0.6472743395847829] Fitting Results: (array([ 0.64769805, -0.09152153]), 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: [0.646288630322374, 0.6469658781459202, 0.6472743395847829] Fitting Results: (array([ 0.64768594, -0.08950654]), array([2.53272213e-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: [0.73380029976488, 0.7328825793599663] Fitting Results: (array([0.73191973, 0.12035677]), 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: [0.7328825793599663, 0.7324782268260606] Fitting Results: (array([0.7319228 , 0.11997273]), 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: [0.73380029976488, 0.7328825793599663, 0.7324782268260606] Fitting Results: (array([0.73192108, 0.12025911]), array([5.11605734e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6476980503524513, 1.2109668576010257e-05] Vacancy Formation Energy: [0.731922797521245, 1.7211003244810286e-06] 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" 0.6476980503524513 "source-unit" "eV" "source-std-uncert-value" 1.2109668576010257e-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" 4.056164935231209 "source-unit" "angstrom" } "host-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "host-c" { "source-value" 4.056164935231209 "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" 0.731922797521245 "source-unit" "eV" "source-std-uncert-value" 1.7211003244810286e-06 } "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" 4.056164935231209 "source-unit" "angstrom" } "host-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "host-c" { "source-value" 4.056164935231209 "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" -15.200540091408456 "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" 4.056164935231209 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.056164935231209 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.056164935231209 "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" ] } } ]