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souledge專(zhuān)家顧問(wèn) (著名寫(xiě)手)
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[交流]
怎么ELK好久都沒(méi)更新了呢……
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 一直都把ELK當(dāng)作為免費(fèi)版輕量級(jí)的Wien2k來(lái)用的，而且ELK代碼十分清晰，也是學(xué)習(xí)First-principles代碼的絕對(duì)優(yōu)良教材。可是就是這么一個(gè)優(yōu)秀的代碼，從去年5月21日之后，就停在了1.4.22版，一年多來(lái)沒(méi)有再更新過(guò)。還期待著在ELK中可以用Hybrid functional的~而且還在想什么時(shí)候ELK可以加入Stress的計(jì)算~ 有沒(méi)有人了解點(diǎn)內(nèi)幕的，給爆一爆唄~是ELK就停止更新了？還是進(jìn)一步的更新太難，導(dǎo)致進(jìn)度過(guò)慢呢？ |
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ifmc1234
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souledge: 金幣+3, It's a heartening news! 2013-06-28 21:53:43
souledge: 金幣+2, The new beta version (2.1.22) has been uploaded since June 27th. 2013-06-30 17:58:01
小木蟲(chóng): 金幣+0.5, 給個(gè)紅包，謝謝回帖
souledge: 金幣+3, It's a heartening news! 2013-06-28 21:53:43
souledge: 金幣+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樓2013-06-28 09:56:30
KalaShayminS
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3樓2013-06-25 17:00:43
souledge
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ELK也能有SVN發(fā)布的Nighty版？從哪兒能弄到��？官方網(wǎng)站沒(méi)看到任何的說(shuō)明啊～ 4樓2013-06-25 21:05:08
souledge
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專(zhuān)家經(jīng)驗(yàn): +174 - 1ST強(qiáng)帖: 19
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直接用elk.sourceforge.net是的確國(guó)內(nèi)上不去的，但是www.sourceforge.net卻沒(méi)有任何問(wèn)題，說(shuō)明不是被墻，而是DNS有毛病，不能正確解析子域名～ 現(xiàn)在上ELK網(wǎng)站的簡(jiǎn)單方法就是進(jìn)入http://sourceforge.net/projects/elk/?source=directory，除了ELK的主頁(yè)打不開(kāi)，其他的信息都還是可以無(wú)障礙使用的～ |
6樓2013-06-25 22:45:03
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