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: Pb EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [4.949355715513235] 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 15:16:56 -513.810179 0.788222 MDMin: 1 15:16:57 -513.858577 0.713996 MDMin: 2 15:16:57 -513.970174 0.519871 MDMin: 3 15:16:57 -514.075562 0.279535 MDMin: 4 15:16:58 -514.137023 0.087732 MDMin: 5 15:16:58 -514.168028 0.042386 MDMin: 6 15:16:59 -514.184070 0.025891 MDMin: 7 15:16:59 -514.191706 0.026209 MDMin: 8 15:17:00 -514.194031 0.038264 MDMin: 9 15:17:00 -514.194439 0.031690 MDMin: 10 15:17:01 -514.195064 0.020945 MDMin: 11 15:17:02 -514.195706 0.011455 MDMin: 12 15:17:02 -514.196414 0.009538 MDMin: 13 15:17:03 -514.197209 0.009139 MDMin: 14 15:17:03 -514.198073 0.008711 MDMin: 15 15:17:04 -514.198973 0.008277 MDMin: 16 15:17:04 -514.199904 0.007810 MDMin: 17 15:17:05 -514.200846 0.007318 MDMin: 18 15:17:05 -514.201766 0.006843 MDMin: 19 15:17:06 -514.202666 0.006288 MDMin: 20 15:17:06 -514.203495 0.006523 MDMin: 21 15:17:06 -514.204135 0.016104 MDMin: 22 15:17:07 -514.204482 0.016873 MDMin: 23 15:17:07 -514.204519 0.012044 MDMin: 24 15:17:08 -514.204588 0.006117 MDMin: 25 15:17:08 -514.204688 0.004942 MDMin: 26 15:17:09 -514.204812 0.004838 MDMin: 27 15:17:09 -514.204955 0.004679 MDMin: 28 15:17:10 -514.205117 0.004524 MDMin: 29 15:17:10 -514.205290 0.004338 MDMin: 30 15:17:11 -514.205480 0.004129 MDMin: 31 15:17:12 -514.205673 0.003904 MDMin: 32 15:17:12 -514.205873 0.003638 MDMin: 33 15:17:12 -514.206076 0.003411 MDMin: 34 15:17:13 -514.206266 0.003441 MDMin: 35 15:17:13 -514.206444 0.004759 MDMin: 36 15:17:14 -514.206536 0.006947 MDMin: 37 15:17:14 -514.206548 0.005264 MDMin: 38 15:17:15 -514.206569 0.003295 MDMin: 39 15:17:15 -514.206599 0.002585 MDMin: 40 15:17:16 -514.206637 0.002518 MDMin: 41 15:17:16 -514.206678 0.002421 MDMin: 42 15:17:17 -514.206724 0.002337 MDMin: 43 15:17:17 -514.206773 0.002250 MDMin: 44 15:17:18 -514.206824 0.002152 MDMin: 45 15:17:18 -514.206879 0.002049 MDMin: 46 15:17:19 -514.206931 0.001920 MDMin: 47 15:17:19 -514.206985 0.002277 MDMin: 48 15:17:20 -514.207027 0.003484 MDMin: 49 15:17:20 -514.207060 0.004416 MDMin: 50 15:17:21 -514.207075 0.001595 MDMin: 51 15:17:21 -514.207089 0.001523 MDMin: 52 15:17:22 -514.207103 0.001495 MDMin: 53 15:17:22 -514.207117 0.001438 MDMin: 54 15:17:23 -514.207135 0.001390 MDMin: 55 15:17:23 -514.207151 0.001320 MDMin: 56 15:17:23 -514.207170 0.001263 MDMin: 57 15:17:24 -514.207188 0.001181 MDMin: 58 15:17:24 -514.207204 0.001453 MDMin: 59 15:17:25 -514.207217 0.002426 MDMin: 60 15:17:25 -514.207221 0.001047 MDMin: 61 15:17:26 -514.207227 0.001017 MDMin: 62 15:17:26 -514.207231 0.000987 Optimization terminated successfully. Current function value: 514.205564 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5931825579742735 Migration Energy: 0.30076816732491807 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:17:32 -1006.685289 0.795498 MDMin: 1 15:17:32 -1006.734539 0.720105 MDMin: 2 15:17:33 -1006.847894 0.523143 MDMin: 3 15:17:33 -1006.954521 0.279935 MDMin: 4 15:17:34 -1007.016414 0.087274 MDMin: 5 15:17:34 -1007.047564 0.042948 MDMin: 6 15:17:35 -1007.063658 0.025780 MDMin: 7 15:17:35 -1007.071026 0.026298 MDMin: 8 15:17:36 -1007.073056 0.036102 MDMin: 9 15:17:36 -1007.073292 0.032702 MDMin: 10 15:17:37 -1007.073825 0.024366 MDMin: 11 15:17:37 -1007.074436 0.014793 MDMin: 12 15:17:38 -1007.075035 0.009370 MDMin: 13 15:17:38 -1007.075699 0.008883 MDMin: 14 15:17:39 -1007.076422 0.008339 MDMin: 15 15:17:39 -1007.077189 0.007787 MDMin: 16 15:17:40 -1007.077971 0.007234 MDMin: 17 15:17:40 -1007.078785 0.006673 MDMin: 18 15:17:41 -1007.079572 0.006167 MDMin: 19 15:17:41 -1007.080363 0.005683 MDMin: 20 15:17:42 -1007.081123 0.005454 MDMin: 21 15:17:42 -1007.081825 0.014743 MDMin: 22 15:17:43 -1007.082223 0.027636 MDMin: 23 15:17:43 -1007.082238 0.024377 MDMin: 24 15:17:44 -1007.082284 0.015501 MDMin: 25 15:17:44 -1007.082370 0.005576 MDMin: 26 15:17:45 -1007.082497 0.004533 MDMin: 27 15:17:45 -1007.082643 0.004438 MDMin: 28 15:17:46 -1007.082814 0.004305 MDMin: 29 15:17:46 -1007.083003 0.004200 MDMin: 30 15:17:47 -1007.083212 0.004047 MDMin: 31 15:17:47 -1007.083431 0.003919 MDMin: 32 15:17:48 -1007.083665 0.003745 MDMin: 33 15:17:48 -1007.083900 0.003620 MDMin: 34 15:17:49 -1007.084144 0.003440 MDMin: 35 15:17:49 -1007.084373 0.003931 MDMin: 36 15:17:50 -1007.084549 0.008628 MDMin: 37 15:17:51 -1007.084614 0.003063 MDMin: 38 15:17:51 -1007.084674 0.002986 MDMin: 39 15:17:52 -1007.084746 0.002907 MDMin: 40 15:17:52 -1007.084824 0.002847 MDMin: 41 15:17:52 -1007.084910 0.002760 MDMin: 42 15:17:53 -1007.085002 0.002680 MDMin: 43 15:17:53 -1007.085103 0.002568 MDMin: 44 15:17:54 -1007.085208 0.002490 MDMin: 45 15:17:54 -1007.085314 0.002382 MDMin: 46 15:17:55 -1007.085416 0.002770 MDMin: 47 15:17:55 -1007.085498 0.004500 MDMin: 48 15:17:56 -1007.085536 0.002171 MDMin: 49 15:17:56 -1007.085563 0.002082 MDMin: 50 15:17:57 -1007.085595 0.002043 MDMin: 51 15:17:57 -1007.085631 0.001999 MDMin: 52 15:17:58 -1007.085672 0.001939 MDMin: 53 15:17:58 -1007.085717 0.001889 MDMin: 54 15:17:59 -1007.085762 0.001811 MDMin: 55 15:17:59 -1007.085811 0.001773 MDMin: 56 15:18:00 -1007.085858 0.001879 MDMin: 57 15:18:00 -1007.085896 0.003088 MDMin: 58 15:18:01 -1007.085917 0.001828 MDMin: 59 15:18:01 -1007.085931 0.001578 MDMin: 60 15:18:02 -1007.085948 0.001529 MDMin: 61 15:18:02 -1007.085966 0.001504 MDMin: 62 15:18:03 -1007.085988 0.001460 MDMin: 63 15:18:03 -1007.086011 0.001424 MDMin: 64 15:18:04 -1007.086037 0.001377 MDMin: 65 15:18:04 -1007.086063 0.001353 MDMin: 66 15:18:05 -1007.086089 0.001400 MDMin: 67 15:18:06 -1007.086114 0.001831 MDMin: 68 15:18:06 -1007.086134 0.001951 MDMin: 69 15:18:07 -1007.086146 0.001323 MDMin: 70 15:18:07 -1007.086153 0.001187 MDMin: 71 15:18:08 -1007.086162 0.001151 MDMin: 72 15:18:08 -1007.086172 0.001122 MDMin: 73 15:18:09 -1007.086183 0.001098 MDMin: 74 15:18:09 -1007.086195 0.001067 MDMin: 75 15:18:10 -1007.086207 0.001043 MDMin: 76 15:18:10 -1007.086220 0.001075 MDMin: 77 15:18:11 -1007.086232 0.001293 MDMin: 78 15:18:11 -1007.086244 0.001516 MDMin: 79 15:18:12 -1007.086250 0.001027 MDMin: 80 15:18:12 -1007.086255 0.000958 Optimization terminated successfully. Current function value: 1007.084581 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5923096332891191 Migration Energy: 0.30215913865390576 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:18:18 -1741.964834 0.795034 MDMin: 1 15:18:18 -1742.014037 0.719667 MDMin: 2 15:18:19 -1742.127282 0.522762 MDMin: 3 15:18:19 -1742.233794 0.279621 MDMin: 4 15:18:20 -1742.295611 0.087086 MDMin: 5 15:18:20 -1742.326711 0.042932 MDMin: 6 15:18:21 -1742.342779 0.025743 MDMin: 7 15:18:22 -1742.350121 0.026271 MDMin: 8 15:18:22 -1742.352124 0.035731 MDMin: 9 15:18:23 -1742.352355 0.032455 MDMin: 10 15:18:23 -1742.352886 0.024271 MDMin: 11 15:18:24 -1742.353495 0.014809 MDMin: 12 15:18:24 -1742.354071 0.009335 MDMin: 13 15:18:25 -1742.354703 0.008840 MDMin: 14 15:18:25 -1742.355396 0.008280 MDMin: 15 15:18:26 -1742.356143 0.007701 MDMin: 16 15:18:26 -1742.356890 0.007106 MDMin: 17 15:18:27 -1742.357665 0.006534 MDMin: 18 15:18:27 -1742.358407 0.005958 MDMin: 19 15:18:28 -1742.359140 0.005352 MDMin: 20 15:18:28 -1742.359842 0.006269 MDMin: 21 15:18:29 -1742.360456 0.018417 MDMin: 22 15:18:30 -1742.360691 0.017746 MDMin: 23 15:18:30 -1742.360705 0.015644 MDMin: 24 15:18:31 -1742.360748 0.010393 MDMin: 25 15:18:31 -1742.360820 0.004373 MDMin: 26 15:18:32 -1742.360921 0.004103 MDMin: 27 15:18:32 -1742.361048 0.004013 MDMin: 28 15:18:33 -1742.361194 0.003889 MDMin: 29 15:18:33 -1742.361356 0.003773 MDMin: 30 15:18:34 -1742.361538 0.003632 MDMin: 31 15:18:34 -1742.361731 0.003491 MDMin: 32 15:18:35 -1742.361937 0.003335 MDMin: 33 15:18:36 -1742.362147 0.003176 MDMin: 34 15:18:36 -1742.362365 0.003024 MDMin: 35 15:18:37 -1742.362579 0.003246 MDMin: 36 15:18:37 -1742.362770 0.005889 MDMin: 37 15:18:38 -1742.362897 0.008199 MDMin: 38 15:18:38 -1742.362933 0.003762 MDMin: 39 15:18:39 -1742.362981 0.002579 MDMin: 40 15:18:39 -1742.363039 0.002526 MDMin: 41 15:18:40 -1742.363103 0.002477 MDMin: 42 15:18:40 -1742.363176 0.002420 MDMin: 43 15:18:41 -1742.363256 0.002359 MDMin: 44 15:18:41 -1742.363342 0.002289 MDMin: 45 15:18:42 -1742.363436 0.002222 MDMin: 46 15:18:42 -1742.363535 0.002133 MDMin: 47 15:18:43 -1742.363638 0.002086 MDMin: 48 15:18:43 -1742.363742 0.002513 MDMin: 49 15:18:44 -1742.363832 0.003766 MDMin: 50 15:18:45 -1742.363890 0.004097 MDMin: 51 15:18:45 -1742.363914 0.001864 MDMin: 52 15:18:46 -1742.363942 0.001842 MDMin: 53 15:18:46 -1742.363974 0.001804 MDMin: 54 15:18:47 -1742.364011 0.001778 MDMin: 55 15:18:47 -1742.364054 0.001738 MDMin: 56 15:18:48 -1742.364100 0.001702 MDMin: 57 15:18:48 -1742.364150 0.001656 MDMin: 58 15:18:49 -1742.364203 0.001616 MDMin: 59 15:18:49 -1742.364259 0.001561 MDMin: 60 15:18:50 -1742.364316 0.002041 MDMin: 61 15:18:50 -1742.364366 0.002722 MDMin: 62 15:18:51 -1742.364401 0.002850 MDMin: 63 15:18:52 -1742.364418 0.001442 MDMin: 64 15:18:52 -1742.364434 0.001416 MDMin: 65 15:18:53 -1742.364454 0.001398 MDMin: 66 15:18:53 -1742.364477 0.001378 MDMin: 67 15:18:54 -1742.364503 0.001352 MDMin: 68 15:18:54 -1742.364531 0.001328 MDMin: 69 15:18:55 -1742.364561 0.001295 MDMin: 70 15:18:55 -1742.364591 0.001272 MDMin: 71 15:18:56 -1742.364622 0.001437 MDMin: 72 15:18:56 -1742.364654 0.001959 MDMin: 73 15:18:57 -1742.364683 0.002515 MDMin: 74 15:18:57 -1742.364705 0.002570 MDMin: 75 15:18:58 -1742.364717 0.001144 MDMin: 76 15:18:59 -1742.364727 0.001128 MDMin: 77 15:18:59 -1742.364739 0.001111 MDMin: 78 15:19:00 -1742.364753 0.001096 MDMin: 79 15:19:00 -1742.364769 0.001076 MDMin: 80 15:19:01 -1742.364786 0.001060 MDMin: 81 15:19:01 -1742.364803 0.001039 MDMin: 82 15:19:02 -1742.364820 0.001093 MDMin: 83 15:19:02 -1742.364837 0.001678 MDMin: 84 15:19:03 -1742.364848 0.001248 MDMin: 85 15:19:03 -1742.364856 0.000982 Optimization terminated successfully. Current function value: 1742.363179 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5921589904405664 Migration Energy: 0.3030179947313627 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.30076816732491807, 0.5931825579742735] [5, 0.30215913865390576, 0.5923096332891191] [6, 0.3030179947313627, 0.5921589904405664] [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: [0.30076816732491807, 0.30215913865390576] Fitting Results: (array([ 0.30361852, -0.18242247]), 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: [0.30215913865390576, 0.3030179947313627] Fitting Results: (array([ 0.30419774, -0.25482543]), 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: [0.30076816732491807, 0.30215913865390576, 0.3030179947313627] Fitting Results: (array([ 0.30387327, -0.20083439]), array([1.81838056e-08]), 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: [0.5931825579742735, 0.5923096332891191] Fitting Results: (array([0.59139378, 0.11448193]), 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: [0.5923096332891191, 0.5921589904405664] Fitting Results: (array([0.59195206, 0.04469623]), 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: [0.5931825579742735, 0.5923096332891191, 0.5921589904405664] Fitting Results: (array([0.59163932, 0.09673557]), array([1.68929293e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3041977420905069, 0.0003244747262852177] Vacancy Formation Energy: [0.5919520634507962, 0.0003127454262703555] 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" 0.3041977420905069 "source-unit" "eV" "source-std-uncert-value" 0.0003244747262852177 } "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" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } } { "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" 0.5919520634507962 "source-unit" "eV" "source-std-uncert-value" 0.0003127454262703555 } "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" 4.949355715513235 "source-unit" "angstrom" } "host-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "host-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.079992382220322 "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" 4.949355715513235 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.949355715513235 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.949355715513235 "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" [ "Pb" ] } } ]