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怎么ELK好久都没更新了呢……
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 一直都把ELK当作为免费版轻量级的Wien2k来用的，而且ELK代码十分清晰，也是学习First-principles代码的绝对优良教材。可是就是这么一个优秀的代码，从去年5月21日之后，就停在了1.4.22版，一年多来没有再更新过。还期待着在ELK中可以用Hybrid functional的~而且还在想什么时候ELK可以加入Stress的计算~ 有没有人了解点内幕的，给爆一爆呗~是ELK就停止更新了？还是进一步的更新太难，导致进度过慢呢？ |
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小木虫: 金币+0.5, 给个红包，谢谢回帖
souledge: 金币+3, It's a heartening news! 2013-06-28 21:53:43
souledge: 金币+2, The new beta version (2.1.22) has been uploaded since June 27th. 2013-06-30 17:58:01
小木虫: 金币+0.5, 给个红包，谢谢回帖
souledge: 金币+3, It's a heartening news! 2013-06-28 21:53:43
souledge: 金币+2, The new beta version (2.1.22) has been uploaded since June 27th. 2013-06-30 17:58:01
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Dear All, In anticipation of the upcoming CECAM Elk Tutorial, we are releasing a beta version 2. This is a test version that is unsuitable for production, but may be used to test the new features of the code. The main new addition is linear-response phonons using density functional perturbation theory. This has been under intense development for over a year, and is nearly ready for production. There are a few remaining problems with the implementation which will be hopefully resolved prior to the Tutorial. Also new, is the full magnetic response tensor chi(G,G',q,w) which works with all LSDA functionals as well as spin-orbit coupling, non-collinear magnetism and spin-spirals. We'd also like to welcome Oscar Grånäs as a new main author of the code. Best wishes, Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark, Oscar Grånäs and Hardy Gross ------------------------------- elk-2.1.22 -Important: this is a beta version and should not be used for production work; a production release will be made in a few weeks -Important: this version is not backwards compatible; calculations will have to be converged from scratch -density functional perturbation theory (DFPT) phonons now available; only for spin-unpolarised calculations at the moment; spin-polarisation will be added for the next release; use with task=205; still experimental and generates incorrect results for certain symmetries - we're still working on this; see the example 'Al-phonon-DFPT' -full frequency-dependent magnetic response function now available; works with non-collinear magnetism, etc.; use task=330; see example 'Ni-magnetic-response' -iterative diagonalisation greatly improved; now uses the method of P. Blaha, et al., J. Comp. Phys. 229, p453 (2010) -upgraded code to handle libxc version 2 -hybrid functionals should now work with libxc (experimental) -upgraded LAPACK to version 3.4.2 -block name dos changed to wplot; changed variable 'nwdos' to 'nwplot' -variable 'gmaxrpa' changed to 'gmaxrf'; this is the response function G-vector cut-off -BSE and TDDFT now faster, more accurate and memory efficient; thanks to M. Meinert for discussions -task 188 changed to 320 -reintroduced the variables 'lmaxinr' and 'fracinr'; this improves stability -lots of optimisations -added more MPI parallelism -various minor bug fixes -conduction state local-orbitals can now be switched on; use 'lorbcnd=.true.'; this can improve both ground-state and response function calculations; this is switched on automatically when 'highq=.true.' -most species files have been changed; mostly larger muffin-tin radii -Important: Markus Meinert suggested a change to 'nempty'; this variable now represents the number of states per atom and spin; this scales automatically as the number of atoms is increased -default 'nempty' is now 4 -M. Meinert changed the default Broyden parameters after extensive testing -LN fixed bug in XCrysDen Fermi surface plotting -LN also reduced the number of states which contribution to the Fermi surface plot to the minimum -supercell phonon calculations can now be restarted with 'task=202' -Frank Wagner discovered a bug which affects certain types of symmetries in rare instances; this has now been fixed -Important: default smearing function is now Fermi-Dirac (stype=3) -entropy contribution now added to the total energy -default smearing width reduced to 0.001 Ha, corresponding to room temperature -M. Meinert added a blocks-to-columns script; this is in the 'utilities' directory -Oscar Grånäs added to list of main authors ------------------------------------------------------------------------------ This SF.net email is sponsored by Windows: Build for Windows Store. http://p.sf.net/sfu/windows-dev2dev _______________________________________________ Elk-news mailing list Elk-news@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/elk-news |
9楼2013-06-28 09:56:30
3楼2013-06-25 17:00:43
ELK也能有SVN发布的Nighty版？从哪儿能弄到啊？官方网站没看到任何的说明啊～ 4楼2013-06-25 21:05:08
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直接用elk.sourceforge.net是的确国内上不去的，但是www.sourceforge.net却没有任何问题，说明不是被墙，而是DNS有毛病，不能正确解析子域名～ 现在上ELK网站的简单方法就是进入http://sourceforge.net/projects/elk/?source=directory，除了ELK的主页打不开，其他的信息都还是可以无障碍使用的～ |
6楼2013-06-25 22:45:03
