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: Pd EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000 fcc [3.8733648657798767] 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 12:36:55 -994.674850 2.4801 MDMin: 1 12:36:55 -995.066447 1.4135 MDMin: 2 12:36:56 -995.357625 0.2917 MDMin: 3 12:36:56 -995.422914 0.3003 MDMin: 4 12:36:57 -995.450952 0.1383 MDMin: 5 12:36:59 -995.464847 0.1008 MDMin: 6 12:36:59 -995.473961 0.0959 MDMin: 7 12:36:59 -995.480344 0.1410 MDMin: 8 12:36:59 -995.483504 0.0634 MDMin: 9 12:36:59 -995.485813 0.0427 MDMin: 10 12:37:01 -995.488681 0.0432 MDMin: 11 12:37:02 -995.491454 0.0636 MDMin: 12 12:37:02 -995.492982 0.0570 MDMin: 13 12:37:03 -995.493892 0.0253 MDMin: 14 12:37:04 -995.495294 0.0258 MDMin: 15 12:37:04 -995.497032 0.0356 MDMin: 16 12:37:05 -995.498346 0.0641 MDMin: 17 12:37:06 -995.498812 0.0204 MDMin: 18 12:37:06 -995.499608 0.0181 MDMin: 19 12:37:07 -995.500701 0.0193 MDMin: 20 12:37:08 -995.501781 0.0382 MDMin: 21 12:37:09 -995.502189 0.0259 MDMin: 22 12:37:10 -995.502382 0.0151 MDMin: 23 12:37:10 -995.502836 0.0136 MDMin: 24 12:37:11 -995.503440 0.0144 MDMin: 25 12:37:11 -995.504021 0.0248 MDMin: 26 12:37:12 -995.504229 0.0171 MDMin: 27 12:37:13 -995.504337 0.0112 MDMin: 28 12:37:14 -995.504578 0.0103 MDMin: 29 12:37:15 -995.504910 0.0102 MDMin: 30 12:37:15 -995.505256 0.0158 MDMin: 31 12:37:16 -995.505406 0.0192 MDMin: 32 12:37:17 -995.505441 0.0102 MDMin: 33 12:37:17 -995.505555 0.0095 MDMin: 34 12:37:18 -995.505648 0.0081 MDMin: 35 12:37:18 -995.505736 0.0073 MDMin: 36 12:37:19 -995.505830 0.0076 MDMin: 37 12:37:19 -995.505910 0.0078 MDMin: 38 12:37:20 -995.505970 0.0066 MDMin: 39 12:37:20 -995.506026 0.0055 MDMin: 40 12:37:21 -995.506088 0.0059 MDMin: 41 12:37:22 -995.506143 0.0062 MDMin: 42 12:37:22 -995.506184 0.0054 MDMin: 43 12:37:23 -995.506219 0.0044 MDMin: 44 12:37:24 -995.506258 0.0047 MDMin: 45 12:37:24 -995.506295 0.0047 MDMin: 46 12:37:24 -995.506326 0.0044 MDMin: 47 12:37:25 -995.506348 0.0036 MDMin: 48 12:37:26 -995.506371 0.0037 MDMin: 49 12:37:26 -995.506396 0.0034 MDMin: 50 12:37:27 -995.506419 0.0037 MDMin: 51 12:37:27 -995.506434 0.0029 MDMin: 52 12:37:28 -995.506447 0.0030 MDMin: 53 12:37:28 -995.506464 0.0026 MDMin: 54 12:37:29 -995.506480 0.0028 MDMin: 55 12:37:29 -995.506491 0.0026 MDMin: 56 12:37:30 -995.506499 0.0023 MDMin: 57 12:37:31 -995.506508 0.0021 MDMin: 58 12:37:31 -995.506521 0.0022 MDMin: 59 12:37:32 -995.506530 0.0025 MDMin: 60 12:37:33 -995.506535 0.0018 MDMin: 61 12:37:33 -995.506540 0.0016 MDMin: 62 12:37:34 -995.506548 0.0017 MDMin: 63 12:37:35 -995.506555 0.0019 MDMin: 64 12:37:35 -995.506559 0.0015 MDMin: 65 12:37:36 -995.506562 0.0013 MDMin: 66 12:37:36 -995.506566 0.0014 MDMin: 67 12:37:37 -995.506572 0.0012 MDMin: 68 12:37:37 -995.506577 0.0016 MDMin: 69 12:37:38 -995.506579 0.0010 MDMin: 70 12:37:38 -995.506581 0.0012 MDMin: 71 12:37:39 -995.506584 0.0011 MDMin: 72 12:37:39 -995.506588 0.0013 MDMin: 73 12:37:40 -995.506590 0.0010 MDMin: 74 12:37:41 -995.506591 0.0008 Optimization terminated successfully. Current function value: 995.504416 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4554001982063483 Migration Energy: 0.8503373497229632 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:37:43 -1949.437564 2.4937 MDMin: 1 12:37:43 -1949.832941 1.4176 MDMin: 2 12:37:44 -1950.124897 0.2925 MDMin: 3 12:37:44 -1950.190154 0.3012 MDMin: 4 12:37:45 -1950.218330 0.1390 MDMin: 5 12:37:46 -1950.232394 0.1027 MDMin: 6 12:37:47 -1950.241518 0.0954 MDMin: 7 12:37:48 -1950.247734 0.1402 MDMin: 8 12:37:48 -1950.250728 0.0591 MDMin: 9 12:37:49 -1950.252951 0.0431 MDMin: 10 12:37:50 -1950.255663 0.0435 MDMin: 11 12:37:50 -1950.258183 0.0647 MDMin: 12 12:37:50 -1950.259509 0.0513 MDMin: 13 12:37:50 -1950.260392 0.0252 MDMin: 14 12:37:51 -1950.261702 0.0276 MDMin: 15 12:37:51 -1950.263285 0.0368 MDMin: 16 12:37:52 -1950.264459 0.0620 MDMin: 17 12:37:53 -1950.264921 0.0197 MDMin: 18 12:37:53 -1950.265704 0.0170 MDMin: 19 12:37:54 -1950.266784 0.0193 MDMin: 20 12:37:54 -1950.267849 0.0395 MDMin: 21 12:37:55 -1950.268307 0.0236 MDMin: 22 12:37:55 -1950.268542 0.0146 MDMin: 23 12:37:56 -1950.269053 0.0133 MDMin: 24 12:37:57 -1950.269773 0.0135 MDMin: 25 12:37:57 -1950.270604 0.0163 MDMin: 26 12:37:58 -1950.271161 0.0413 MDMin: 27 12:37:58 -1950.271250 0.0177 MDMin: 28 12:37:59 -1950.271547 0.0175 MDMin: 29 12:38:00 -1950.271703 0.0107 MDMin: 30 12:38:00 -1950.271932 0.0092 MDMin: 31 12:38:01 -1950.272236 0.0107 MDMin: 32 12:38:01 -1950.272520 0.0145 MDMin: 33 12:38:02 -1950.272647 0.0098 MDMin: 34 12:38:02 -1950.272761 0.0079 MDMin: 35 12:38:03 -1950.272934 0.0083 MDMin: 36 12:38:03 -1950.273143 0.0075 MDMin: 37 12:38:03 -1950.273315 0.0105 MDMin: 38 12:38:04 -1950.273382 0.0067 MDMin: 39 12:38:04 -1950.273489 0.0067 MDMin: 40 12:38:05 -1950.273638 0.0062 MDMin: 41 12:38:06 -1950.273792 0.0078 MDMin: 42 12:38:06 -1950.273871 0.0063 MDMin: 43 12:38:06 -1950.273904 0.0054 MDMin: 44 12:38:07 -1950.273982 0.0054 MDMin: 45 12:38:08 -1950.274088 0.0050 MDMin: 46 12:38:08 -1950.274194 0.0062 MDMin: 47 12:38:08 -1950.274242 0.0049 MDMin: 48 12:38:09 -1950.274262 0.0044 MDMin: 49 12:38:09 -1950.274311 0.0044 MDMin: 50 12:38:10 -1950.274377 0.0040 MDMin: 51 12:38:10 -1950.274438 0.0049 MDMin: 52 12:38:11 -1950.274465 0.0037 MDMin: 53 12:38:11 -1950.274486 0.0037 MDMin: 54 12:38:12 -1950.274519 0.0034 MDMin: 55 12:38:13 -1950.274566 0.0035 MDMin: 56 12:38:14 -1950.274608 0.0039 MDMin: 57 12:38:14 -1950.274626 0.0032 MDMin: 58 12:38:15 -1950.274639 0.0029 MDMin: 59 12:38:16 -1950.274661 0.0028 MDMin: 60 12:38:16 -1950.274692 0.0026 MDMin: 61 12:38:17 -1950.274721 0.0030 MDMin: 62 12:38:17 -1950.274735 0.0024 MDMin: 63 12:38:18 -1950.274741 0.0023 MDMin: 64 12:38:18 -1950.274756 0.0023 MDMin: 65 12:38:19 -1950.274774 0.0021 MDMin: 66 12:38:19 -1950.274793 0.0023 MDMin: 67 12:38:20 -1950.274802 0.0019 MDMin: 68 12:38:21 -1950.274807 0.0019 MDMin: 69 12:38:21 -1950.274816 0.0018 MDMin: 70 12:38:22 -1950.274829 0.0017 MDMin: 71 12:38:23 -1950.274845 0.0020 MDMin: 72 12:38:24 -1950.274857 0.0026 MDMin: 73 12:38:24 -1950.274860 0.0017 MDMin: 74 12:38:25 -1950.274867 0.0014 MDMin: 75 12:38:25 -1950.274873 0.0013 MDMin: 76 12:38:26 -1950.274877 0.0013 MDMin: 77 12:38:27 -1950.274881 0.0012 MDMin: 78 12:38:27 -1950.274885 0.0012 MDMin: 79 12:38:28 -1950.274890 0.0011 MDMin: 80 12:38:28 -1950.274894 0.0012 MDMin: 81 12:38:29 -1950.274896 0.0010 MDMin: 82 12:38:29 -1950.274899 0.0011 MDMin: 83 12:38:30 -1950.274903 0.0010 MDMin: 84 12:38:30 -1950.274906 0.0011 MDMin: 85 12:38:31 -1950.274909 0.0008 Optimization terminated successfully. Current function value: 1950.272725 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4539389379413024 Migration Energy: 0.8508517898515038 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:38:32 -3373.764449 2.4904 MDMin: 1 12:38:33 -3374.158940 1.4162 MDMin: 2 12:38:33 -3374.450447 0.2916 MDMin: 3 12:38:34 -3374.515511 0.3009 MDMin: 4 12:38:34 -3374.543643 0.1380 MDMin: 5 12:38:35 -3374.557653 0.1026 MDMin: 6 12:38:35 -3374.566776 0.0958 MDMin: 7 12:38:36 -3374.572975 0.1403 MDMin: 8 12:38:37 -3374.575954 0.0583 MDMin: 9 12:38:37 -3374.578182 0.0433 MDMin: 10 12:38:38 -3374.580878 0.0439 MDMin: 11 12:38:39 -3374.583337 0.0648 MDMin: 12 12:38:39 -3374.584596 0.0492 MDMin: 13 12:38:40 -3374.585468 0.0255 MDMin: 14 12:38:40 -3374.586739 0.0281 MDMin: 15 12:38:41 -3374.588239 0.0372 MDMin: 16 12:38:42 -3374.589303 0.0589 MDMin: 17 12:38:42 -3374.589738 0.0191 MDMin: 18 12:38:42 -3374.590481 0.0167 MDMin: 19 12:38:43 -3374.591528 0.0183 MDMin: 20 12:38:44 -3374.592603 0.0366 MDMin: 21 12:38:44 -3374.593060 0.0269 MDMin: 22 12:38:45 -3374.593240 0.0147 MDMin: 23 12:38:46 -3374.593704 0.0124 MDMin: 24 12:38:46 -3374.594298 0.0152 MDMin: 25 12:38:47 -3374.594848 0.0264 MDMin: 26 12:38:47 -3374.595073 0.0131 MDMin: 27 12:38:48 -3374.595308 0.0104 MDMin: 28 12:38:48 -3374.595657 0.0114 MDMin: 29 12:38:48 -3374.596062 0.0124 MDMin: 30 12:38:49 -3374.596349 0.0153 MDMin: 31 12:38:49 -3374.596476 0.0088 MDMin: 32 12:38:50 -3374.596700 0.0087 MDMin: 33 12:38:51 -3374.597018 0.0081 MDMin: 34 12:38:51 -3374.597369 0.0111 MDMin: 35 12:38:52 -3374.597565 0.0141 MDMin: 36 12:38:53 -3374.597619 0.0072 MDMin: 37 12:38:53 -3374.597776 0.0077 MDMin: 38 12:38:54 -3374.597944 0.0071 MDMin: 39 12:38:54 -3374.598080 0.0080 MDMin: 40 12:38:55 -3374.598179 0.0063 MDMin: 41 12:38:56 -3374.598292 0.0065 MDMin: 42 12:38:56 -3374.598423 0.0060 MDMin: 43 12:38:57 -3374.598543 0.0070 MDMin: 44 12:38:57 -3374.598630 0.0056 MDMin: 45 12:38:58 -3374.598709 0.0056 MDMin: 46 12:38:58 -3374.598805 0.0052 MDMin: 47 12:38:59 -3374.598908 0.0059 MDMin: 48 12:38:59 -3374.598991 0.0052 MDMin: 49 12:38:59 -3374.599049 0.0050 MDMin: 50 12:39:00 -3374.599117 0.0045 MDMin: 51 12:39:00 -3374.599198 0.0049 MDMin: 52 12:39:00 -3374.599277 0.0046 MDMin: 53 12:39:01 -3374.599328 0.0046 MDMin: 54 12:39:01 -3374.599372 0.0039 MDMin: 55 12:39:01 -3374.599432 0.0041 MDMin: 56 12:39:02 -3374.599498 0.0039 MDMin: 57 12:39:02 -3374.599551 0.0044 MDMin: 58 12:39:03 -3374.599584 0.0035 MDMin: 59 12:39:03 -3374.599624 0.0035 MDMin: 60 12:39:04 -3374.599676 0.0033 MDMin: 61 12:39:04 -3374.599728 0.0039 MDMin: 62 12:39:05 -3374.599758 0.0032 MDMin: 63 12:39:06 -3374.599783 0.0031 MDMin: 64 12:39:06 -3374.599819 0.0029 MDMin: 65 12:39:07 -3374.599861 0.0031 MDMin: 66 12:39:07 -3374.599898 0.0030 MDMin: 67 12:39:08 -3374.599917 0.0028 MDMin: 68 12:39:08 -3374.599940 0.0026 MDMin: 69 12:39:08 -3374.599971 0.0027 MDMin: 70 12:39:09 -3374.600004 0.0025 MDMin: 71 12:39:09 -3374.600025 0.0027 MDMin: 72 12:39:10 -3374.600038 0.0023 MDMin: 73 12:39:10 -3374.600059 0.0023 MDMin: 74 12:39:11 -3374.600086 0.0021 MDMin: 75 12:39:11 -3374.600114 0.0025 MDMin: 76 12:39:12 -3374.600127 0.0020 MDMin: 77 12:39:12 -3374.600137 0.0020 MDMin: 78 12:39:13 -3374.600152 0.0019 MDMin: 79 12:39:13 -3374.600174 0.0019 MDMin: 80 12:39:13 -3374.600198 0.0018 MDMin: 81 12:39:14 -3374.600209 0.0020 MDMin: 82 12:39:14 -3374.600214 0.0017 MDMin: 83 12:39:15 -3374.600225 0.0016 MDMin: 84 12:39:15 -3374.600241 0.0016 MDMin: 85 12:39:16 -3374.600259 0.0018 MDMin: 86 12:39:16 -3374.600269 0.0018 MDMin: 87 12:39:17 -3374.600273 0.0015 MDMin: 88 12:39:17 -3374.600281 0.0014 MDMin: 89 12:39:18 -3374.600291 0.0014 MDMin: 90 12:39:18 -3374.600300 0.0013 MDMin: 91 12:39:19 -3374.600305 0.0013 MDMin: 92 12:39:19 -3374.600311 0.0012 MDMin: 93 12:39:20 -3374.600318 0.0013 MDMin: 94 12:39:20 -3374.600326 0.0012 MDMin: 95 12:39:21 -3374.600331 0.0013 MDMin: 96 12:39:21 -3374.600335 0.0011 MDMin: 97 12:39:22 -3374.600340 0.0011 MDMin: 98 12:39:22 -3374.600346 0.0011 MDMin: 99 12:39:23 -3374.600353 0.0013 MDMin: 100 12:39:23 -3374.600356 0.0010 Optimization terminated successfully. Current function value: 3374.598168 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4533157574842335 Migration Energy: 0.8511134189593577 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8503373497229632, 1.4554001982063483] [5, 0.8508517898515038, 1.4539389379413024] [6, 0.8511134189593577, 1.4533157574842335] [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: [0.8503373497229632, 0.8508517898515038] Fitting Results: (array([ 0.85139153, -0.06746756]), 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: [0.8508517898515038, 0.8511134189593577] Fitting Results: (array([ 0.8514728 , -0.07762622]), 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: [0.8503373497229632, 0.8508517898515038, 0.8511134189593577] Fitting Results: (array([ 0.85142727, -0.07005088]), array([3.57968711e-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: [1.4554001982063483, 1.4539389379413024] Fitting Results: (array([1.45240581, 0.19164069]), 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: [1.4539389379413024, 1.4533157574842335] Fitting Results: (array([1.45245974, 0.1848997 ]), 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: [1.4554001982063483, 1.4539389379413024, 1.4533157574842335] Fitting Results: (array([1.45242953, 0.18992647]), array([1.57623176e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8514727996020144, 4.5526159833442215e-05] Vacancy Formation Energy: [1.4524597403728754, 3.0209846686668484e-05] 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" 0.8514727996020144 "source-unit" "eV" "source-std-uncert-value" 4.5526159833442215e-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" 3.8733648657798767 "source-unit" "angstrom" } "host-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "host-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } } { "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" 1.4524597403728754 "source-unit" "eV" "source-std-uncert-value" 3.0209846686668484e-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" 3.8733648657798767 "source-unit" "angstrom" } "host-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "host-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.651923970988378 "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" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.8733648657798767 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.8733648657798767 "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" [ "Pd" ] } } ]