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From: John Kay Dewhurst <dewhurst@mp...> - 2011-11-30 19:03:21
Elk version 1.4.5 has just been released.
The main new addition to his version is meta-GGA which uses the kinetic
energy density as a variational parameter in addition to the density and
magnetisation. This is still an experimental feature so any feedback
would be appreciated. Works in combination with most other features
including non-collinear magnetism. Requires the Libxc functional library.
Also new is the ability to perform finite q-vector TDDFT calculations of
the dielectric function as well as the electron energy loss spectrum
(EELS). This works in conjunction with the new 'bootstrap' kernel.
Please note that the algorithm for automatically determining the
muffin-tin radius has been changed. It is now 'always on' and
calculations may need to be reconverged with the new version.
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio,
Fredrik Bultmark and Hardy Gross
-potential-only meta-GGA now available in conjunction with Libxc as an
experimental feature; see the example 'Si-meta-GGA'; thanks to Miguel
Marques for discussions
-finite q-vector linear response TDDFT now available thanks to SS
-Important: variable 'autormt' has been removed and automatic scaling of
the muffin-tin radii is now always on; a new simpler algorithm for
computing the radii was implemented; non-overlapping muffin-tins will
not be rescaled; calculations may need to be reconverged
-changed parameter for estimation of the nuclear radius from Z to A;
thanks to Giorgio Concas for pointing this out
-Kohn-Sham band gap written to 'GAP.OUT' after each iteration
-3D nesting function plot now available; use 'task=105'
-fixed problem with a constant in the BSE exchange term
-fixed problem of TDDFT freezing with MPI
-lots of optimisations and simplifications