Elk version 2.1.22 (beta) released

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

Posted by John Kay Dewhurst 2013-06-27