Elk version 2.2.5 has just been released.
This version is substantially faster and more stable thanks to a variety
of optimisations. This improvement affects almost all features of Elk.
Furthermore, a combination of better species files and a more
sophisticated linearisation energy search algorithm has increased the
general reliability of the code.
The lattice vector optimisation is now more mature and exploits symmetry
completely. Fewer total energy calculations are required to compute the
symmetry-reduced stress tensor required for a structural optimisation
Lastly, Elk can now compute the magnetic anisotropy energy (MAE)
automatically. This is an experimental feature, but any feedback would
be certainly appreciated.
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio,
Fredrik Bultmark, Oscar Grånäs and Hardy Gross
-dramatic speed-up for most parts of the code thanks to some (fairly
-greatly improved lattice vector optimisation
-automatic determination of the magnetic anisotropy energy (MAE) with
'task=28' (experimental); see the example 'FeCo-MAE'
-the variable 'nempty' is now a real number; see manual entry
-magnitude of total magnetisation vector written to MOMENTM.OUT
-improved the species files
-made the linearisation energy search more reliable
-reduced the annoying 'linearisation energy not found' warning