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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [3.890356361865998] 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 16:29:12 -993.746291 2.353632 MDMin: 1 16:29:13 -994.124423 1.562784 MDMin: 2 16:29:14 -994.507422 0.316562 MDMin: 3 16:29:16 -994.600229 0.278532 MDMin: 4 16:29:16 -994.626432 0.165924 MDMin: 5 16:29:17 -994.642290 0.074466 MDMin: 6 16:29:18 -994.651793 0.056328 MDMin: 7 16:29:18 -994.660835 0.049937 MDMin: 8 16:29:19 -994.665951 0.120517 MDMin: 9 16:29:19 -994.669370 0.059988 MDMin: 10 16:29:20 -994.670636 0.026719 MDMin: 11 16:29:20 -994.672370 0.029554 MDMin: 12 16:29:21 -994.674378 0.048541 MDMin: 13 16:29:21 -994.675890 0.091299 MDMin: 14 16:29:22 -994.676295 0.018925 MDMin: 15 16:29:22 -994.677049 0.017648 MDMin: 16 16:29:23 -994.678011 0.022726 MDMin: 17 16:29:23 -994.678910 0.037349 MDMin: 18 16:29:23 -994.679274 0.023364 MDMin: 19 16:29:24 -994.679506 0.013637 MDMin: 20 16:29:24 -994.679907 0.013164 MDMin: 21 16:29:25 -994.680435 0.012408 MDMin: 22 16:29:25 -994.680977 0.022642 MDMin: 23 16:29:26 -994.681231 0.027576 MDMin: 24 16:29:26 -994.681292 0.012471 MDMin: 25 16:29:26 -994.681468 0.010379 MDMin: 26 16:29:27 -994.681647 0.011354 MDMin: 27 16:29:27 -994.681816 0.011920 MDMin: 28 16:29:28 -994.681949 0.012427 MDMin: 29 16:29:28 -994.682053 0.010803 MDMin: 30 16:29:28 -994.682155 0.008145 MDMin: 31 16:29:29 -994.682258 0.011564 MDMin: 32 16:29:29 -994.682346 0.010572 MDMin: 33 16:29:30 -994.682409 0.008279 MDMin: 34 16:29:30 -994.682469 0.005870 MDMin: 35 16:29:31 -994.682535 0.006788 MDMin: 36 16:29:31 -994.682597 0.007148 MDMin: 37 16:29:32 -994.682643 0.006653 MDMin: 38 16:29:32 -994.682680 0.004767 MDMin: 39 16:29:33 -994.682720 0.004436 MDMin: 40 16:29:33 -994.682764 0.005273 MDMin: 41 16:29:34 -994.682801 0.005549 MDMin: 42 16:29:34 -994.682825 0.003921 MDMin: 43 16:29:34 -994.682849 0.003298 MDMin: 44 16:29:35 -994.682877 0.003434 MDMin: 45 16:29:35 -994.682905 0.004260 MDMin: 46 16:29:36 -994.682925 0.004058 MDMin: 47 16:29:36 -994.682938 0.002499 MDMin: 48 16:29:37 -994.682955 0.002534 MDMin: 49 16:29:37 -994.682976 0.002610 MDMin: 50 16:29:38 -994.682995 0.003864 MDMin: 51 16:29:38 -994.683004 0.002070 MDMin: 52 16:29:38 -994.683014 0.001913 MDMin: 53 16:29:39 -994.683026 0.001722 MDMin: 54 16:29:39 -994.683041 0.002244 MDMin: 55 16:29:40 -994.683053 0.002730 MDMin: 56 16:29:40 -994.683058 0.001394 MDMin: 57 16:29:41 -994.683066 0.001259 MDMin: 58 16:29:42 -994.683077 0.002214 MDMin: 59 16:29:42 -994.683087 0.003424 MDMin: 60 16:29:43 -994.683097 0.001867 MDMin: 61 16:29:43 -994.683100 0.001005 MDMin: 62 16:29:44 -994.683105 0.001924 MDMin: 63 16:29:44 -994.683114 0.002711 MDMin: 64 16:29:45 -994.683120 0.003839 MDMin: 65 16:29:45 -994.683127 0.001575 MDMin: 66 16:29:46 -994.683132 0.000829 Optimization terminated successfully. Current function value: 994.677635 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5529416839079886 Migration Energy: 0.8183360965263091 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:29:52 -1947.784662 2.357046 MDMin: 1 16:29:53 -1948.163798 1.563599 MDMin: 2 16:29:54 -1948.546738 0.316727 MDMin: 3 16:29:55 -1948.639018 0.280501 MDMin: 4 16:29:55 -1948.665484 0.165134 MDMin: 5 16:29:56 -1948.681345 0.076377 MDMin: 6 16:29:56 -1948.690861 0.056734 MDMin: 7 16:29:57 -1948.699675 0.052187 MDMin: 8 16:29:57 -1948.704024 0.120995 MDMin: 9 16:29:58 -1948.707594 0.042682 MDMin: 10 16:29:59 -1948.709103 0.031556 MDMin: 11 16:29:59 -1948.710907 0.041680 MDMin: 12 16:30:00 -1948.712622 0.071167 MDMin: 13 16:30:00 -1948.713526 0.058153 MDMin: 14 16:30:01 -1948.714038 0.018573 MDMin: 15 16:30:02 -1948.714860 0.017758 MDMin: 16 16:30:02 -1948.715925 0.030246 MDMin: 17 16:30:03 -1948.716905 0.053506 MDMin: 18 16:30:03 -1948.717305 0.027220 MDMin: 19 16:30:04 -1948.717655 0.014756 MDMin: 20 16:30:04 -1948.718192 0.014461 MDMin: 21 16:30:05 -1948.718864 0.024071 MDMin: 22 16:30:05 -1948.719450 0.040675 MDMin: 23 16:30:06 -1948.719678 0.014151 MDMin: 24 16:30:06 -1948.719940 0.012248 MDMin: 25 16:30:07 -1948.720311 0.012272 MDMin: 26 16:30:07 -1948.720734 0.019016 MDMin: 27 16:30:08 -1948.721036 0.027035 MDMin: 28 16:30:08 -1948.721158 0.009623 MDMin: 29 16:30:09 -1948.721368 0.008769 MDMin: 30 16:30:10 -1948.721661 0.008934 MDMin: 31 16:30:10 -1948.722002 0.010811 MDMin: 32 16:30:11 -1948.722271 0.025749 MDMin: 33 16:30:11 -1948.722327 0.007613 MDMin: 34 16:30:12 -1948.722460 0.006630 MDMin: 35 16:30:12 -1948.722617 0.009201 MDMin: 36 16:30:13 -1948.722747 0.012742 MDMin: 37 16:30:13 -1948.722806 0.006449 MDMin: 38 16:30:14 -1948.722877 0.005431 MDMin: 39 16:30:14 -1948.722974 0.005977 MDMin: 40 16:30:15 -1948.723080 0.007634 MDMin: 41 16:30:15 -1948.723152 0.010297 MDMin: 42 16:30:16 -1948.723183 0.004413 MDMin: 43 16:30:16 -1948.723237 0.004362 MDMin: 44 16:30:17 -1948.723312 0.003993 MDMin: 45 16:30:17 -1948.723401 0.004532 MDMin: 46 16:30:18 -1948.723475 0.010767 MDMin: 47 16:30:18 -1948.723491 0.003232 MDMin: 48 16:30:19 -1948.723524 0.003207 MDMin: 49 16:30:19 -1948.723570 0.002917 MDMin: 50 16:30:20 -1948.723622 0.004012 MDMin: 51 16:30:20 -1948.723661 0.008485 MDMin: 52 16:30:21 -1948.723668 0.002911 MDMin: 53 16:30:21 -1948.723687 0.003136 MDMin: 54 16:30:22 -1948.723703 0.002765 MDMin: 55 16:30:22 -1948.723720 0.002543 MDMin: 56 16:30:23 -1948.723735 0.002345 MDMin: 57 16:30:23 -1948.723750 0.002546 MDMin: 58 16:30:24 -1948.723764 0.002528 MDMin: 59 16:30:24 -1948.723775 0.002378 MDMin: 60 16:30:25 -1948.723787 0.002461 MDMin: 61 16:30:25 -1948.723799 0.002583 MDMin: 62 16:30:26 -1948.723810 0.002713 MDMin: 63 16:30:26 -1948.723821 0.001854 MDMin: 64 16:30:27 -1948.723829 0.001788 MDMin: 65 16:30:27 -1948.723837 0.002082 MDMin: 66 16:30:28 -1948.723846 0.001545 MDMin: 67 16:30:28 -1948.723854 0.001570 MDMin: 68 16:30:29 -1948.723862 0.002247 MDMin: 69 16:30:29 -1948.723867 0.002026 MDMin: 70 16:30:30 -1948.723874 0.001097 MDMin: 71 16:30:30 -1948.723880 0.001311 MDMin: 72 16:30:31 -1948.723886 0.001788 MDMin: 73 16:30:31 -1948.723891 0.001761 MDMin: 74 16:30:32 -1948.723895 0.001194 MDMin: 75 16:30:32 -1948.723899 0.001294 MDMin: 76 16:30:33 -1948.723904 0.001463 MDMin: 77 16:30:33 -1948.723908 0.001674 MDMin: 78 16:30:34 -1948.723911 0.001190 MDMin: 79 16:30:34 -1948.723914 0.000918 Optimization terminated successfully. Current function value: 1948.718372 Iterations: 15 Function evaluations: 30 Formation Energy: 1.551075524595035 Migration Energy: 0.8184240441155453 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:30:41 -3371.024337 2.355397 MDMin: 1 16:30:42 -3371.403046 1.562323 MDMin: 2 16:30:42 -3371.785491 0.316496 MDMin: 3 16:30:43 -3371.877622 0.280777 MDMin: 4 16:30:44 -3371.904063 0.164976 MDMin: 5 16:30:44 -3371.919910 0.076257 MDMin: 6 16:30:45 -3371.929441 0.056724 MDMin: 7 16:30:45 -3371.938279 0.052035 MDMin: 8 16:30:46 -3371.942621 0.121248 MDMin: 9 16:30:47 -3371.946164 0.041984 MDMin: 10 16:30:47 -3371.947650 0.031415 MDMin: 11 16:30:48 -3371.949410 0.041947 MDMin: 12 16:30:49 -3371.951053 0.070838 MDMin: 13 16:30:49 -3371.951896 0.054564 MDMin: 14 16:30:50 -3371.952397 0.018701 MDMin: 15 16:30:50 -3371.953187 0.017801 MDMin: 16 16:30:51 -3371.954197 0.030714 MDMin: 17 16:30:52 -3371.955105 0.052142 MDMin: 18 16:30:52 -3371.955477 0.023887 MDMin: 19 16:30:53 -3371.955847 0.014436 MDMin: 20 16:30:53 -3371.956387 0.014187 MDMin: 21 16:30:54 -3371.957032 0.027663 MDMin: 22 16:30:54 -3371.957535 0.037774 MDMin: 23 16:30:55 -3371.957746 0.011508 MDMin: 24 16:30:55 -3371.958064 0.011736 MDMin: 25 16:30:56 -3371.958505 0.012243 MDMin: 26 16:30:57 -3371.958985 0.021017 MDMin: 27 16:30:57 -3371.959267 0.026551 MDMin: 28 16:30:58 -3371.959377 0.008984 MDMin: 29 16:30:58 -3371.959613 0.008998 MDMin: 30 16:30:59 -3371.959941 0.008407 MDMin: 31 16:30:59 -3371.960311 0.016142 MDMin: 32 16:31:00 -3371.960544 0.028090 MDMin: 33 16:31:00 -3371.960599 0.009203 MDMin: 34 16:31:01 -3371.960753 0.009152 MDMin: 35 16:31:02 -3371.960911 0.009614 MDMin: 36 16:31:02 -3371.961050 0.010345 MDMin: 37 16:31:03 -3371.961162 0.007726 MDMin: 38 16:31:03 -3371.961272 0.007153 MDMin: 39 16:31:04 -3371.961393 0.007028 MDMin: 40 16:31:04 -3371.961511 0.007878 MDMin: 41 16:31:05 -3371.961607 0.007110 MDMin: 42 16:31:05 -3371.961688 0.006184 MDMin: 43 16:31:06 -3371.961775 0.005293 MDMin: 44 16:31:07 -3371.961869 0.006023 MDMin: 45 16:31:07 -3371.961955 0.006243 MDMin: 46 16:31:08 -3371.962021 0.005563 MDMin: 47 16:31:08 -3371.962082 0.004390 MDMin: 48 16:31:09 -3371.962151 0.004945 MDMin: 49 16:31:09 -3371.962224 0.004782 MDMin: 50 16:31:10 -3371.962286 0.005104 MDMin: 51 16:31:10 -3371.962332 0.003850 MDMin: 52 16:31:11 -3371.962380 0.004173 MDMin: 53 16:31:11 -3371.962435 0.003609 MDMin: 54 16:31:12 -3371.962491 0.004368 MDMin: 55 16:31:13 -3371.962533 0.003722 MDMin: 56 16:31:13 -3371.962567 0.003627 MDMin: 57 16:31:14 -3371.962605 0.003145 MDMin: 58 16:31:14 -3371.962650 0.003552 MDMin: 59 16:31:15 -3371.962692 0.003416 MDMin: 60 16:31:15 -3371.962718 0.003331 MDMin: 61 16:31:16 -3371.962744 0.002752 MDMin: 62 16:31:16 -3371.962776 0.002936 MDMin: 63 16:31:17 -3371.962810 0.002619 MDMin: 64 16:31:17 -3371.962840 0.003138 MDMin: 65 16:31:18 -3371.962861 0.002425 MDMin: 66 16:31:18 -3371.962880 0.002513 MDMin: 67 16:31:19 -3371.962906 0.002692 MDMin: 68 16:31:19 -3371.962933 0.003255 MDMin: 69 16:31:20 -3371.962955 0.002960 MDMin: 70 16:31:20 -3371.962969 0.002199 MDMin: 71 16:31:21 -3371.962985 0.002266 MDMin: 72 16:31:21 -3371.963007 0.002102 MDMin: 73 16:31:22 -3371.963027 0.001932 MDMin: 74 16:31:23 -3371.963042 0.002080 MDMin: 75 16:31:23 -3371.963051 0.001746 MDMin: 76 16:31:24 -3371.963065 0.001754 MDMin: 77 16:31:24 -3371.963081 0.002150 MDMin: 78 16:31:25 -3371.963097 0.003523 MDMin: 79 16:31:25 -3371.963106 0.002211 MDMin: 80 16:31:26 -3371.963114 0.001523 MDMin: 81 16:31:26 -3371.963124 0.001481 MDMin: 82 16:31:27 -3371.963138 0.002427 MDMin: 83 16:31:27 -3371.963149 0.003448 MDMin: 84 16:31:28 -3371.963154 0.001380 MDMin: 85 16:31:29 -3371.963161 0.001314 MDMin: 86 16:31:29 -3371.963170 0.001391 MDMin: 87 16:31:30 -3371.963181 0.002299 MDMin: 88 16:31:30 -3371.963188 0.002557 MDMin: 89 16:31:31 -3371.963192 0.001143 MDMin: 90 16:31:31 -3371.963198 0.001089 MDMin: 91 16:31:32 -3371.963207 0.001093 MDMin: 92 16:31:32 -3371.963217 0.001533 MDMin: 93 16:31:33 -3371.963223 0.002133 MDMin: 94 16:31:33 -3371.963225 0.000984 Optimization terminated successfully. Current function value: 3371.957662 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5502818302020387 Migration Energy: 0.8183753846301443 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8183360965263091, 1.5529416839079886] [5, 0.8184240441155453, 1.551075524595035] [6, 0.8183753846301443, 1.5502818302020387] [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: [0.8183360965263091, 0.8184240441155453] Fitting Results: (array([ 0.81851632, -0.01153411]), 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: [0.8184240441155453, 0.8183753846301443] Fitting Results: (array([0.81830854, 0.01443743]), 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: [0.8183360965263091, 0.8184240441155453, 0.8183753846301443] Fitting Results: (array([ 0.81842494, -0.0049296 ]), array([2.33973964e-09]), 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: [1.5529416839079886, 1.551075524595035] Fitting Results: (array([1.54911759, 0.2447422 ]), 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: [1.551075524595035, 1.5502818302020387] Fitting Results: (array([1.54919159, 0.23549174]), 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: [1.5529416839079886, 1.551075524595035, 1.5502818302020387] Fitting Results: (array([1.54915013, 0.24238983]), array([2.96823978e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8183085446776706, 0.00011639176414790509] Vacancy Formation Energy: [1.5491915906512197, 4.145605535188501e-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" 0.8183085446776706 "source-unit" "eV" "source-std-uncert-value" 0.00011639176414790509 } "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" 3.890356361865998 "source-unit" "angstrom" } "host-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "host-c" { "source-value" 3.890356361865998 "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" 1.5491915906512197 "source-unit" "eV" "source-std-uncert-value" 4.145605535188501e-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" 3.890356361865998 "source-unit" "angstrom" } "host-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "host-c" { "source-value" 3.890356361865998 "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" -15.639982937944193 "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" 3.890356361865998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.890356361865998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.890356361865998 "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" ] } } ]