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最新版ELK3.0.4软件包
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新版本简介： elk-3.0.4 The main new feature of this version is real-time evolution in solids. This has been the PhD work of Kevin Krieger for the past three years. It is very much an experimental feature and thus not suitable for production work just yet. David Ernsting and Stephen Dugdale also added electron momentum density plots which may be compared to Compton profiles. This is also experimental and should not be used for production work. Several bug fixes have been made, and the code should be generally faster and more stable than the previous release. 新特征 -real-time propagation for solids now available thanks to the considerable efforts of Kevin Krieger over the past three years; see the example 'Ni-laser-pulse'; this feature is highly experimental -1D, 2D and 3D integrated electron momentum density (EMD) plots now available thanks to David Ernsting and Stephen Dugdale; these plots can be compared directly to Compton scattering profiles; see the examples 'Li-Compton' and 'Ni-Compton'; still experimental -electron-phonon coupling has now been fixed and is also available for linear-response phonons -large number of optimizations made throughout code -code is more memory efficient in many areas -Arkardy Davydov found a bug in OpenMP nested parallelism for BSE which has now been fixed -fixed bug in magnetic anisotropy energy (MAE) calculation found by José A. Flores Livas -added option for automatically converting species from APW+l.o. to LAPW; see option 'nxapwlo' in manual -greatly improved unit cell optimisation algorithm; now should be very stable; see example 'Ge-lattice-opt' -Markus Meinert updated his 'blocks2columns.py' python code which should now work correctly with EPSILON_xx.OUT files -modified the 'highq' defaults thanks to testest performed by Don Hamann described here -full charge and spin response function can be written to file using task=331 -supercell phonons calculation now work with MPI -removed use of OpenMP ATOMIC directive because of bug in ifort version 11 |
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2015-02-16 23:51:49, 2.02 M
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五星好评 顶一下，感谢分享！
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