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souledge

专家顾问 (著名写手)

[交流] 怎么ELK好久都没更新了呢……

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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1楼2013-06-25 13:46:19

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ifmc1234

木虫 (著名写手)

应助: 18 (小学生)
金币: 2797.9
帖子: 1761
在线: 572.6小时
虫号: 825500

★ ★ ★ ★ ★ ★
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

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

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