From: John Kay Dewhurst <dewhurst@mp...> - 2012-03-04 22:47:40
Elk version 1.4.18 has just been released.
This version has some important bug fixes. Problems with spin-unpolarised
native GGA functionals as well as the spin-polarised libxc GGA functionals
were discovered and solved.
Also, meta-GGA now works properly for magnetic materials, thanks to
collaboration with Miguel Marques and Silvana Botti at Université Lyon.
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik
Bultmark and Hardy Gross.
-Important:fixed severe bug affecting spin-unpolarised native GGA
functionals, thanks to Jiji Pulikkotil for pointing out a problem with
Mg3Sb2 which led to its discovery; this now makes structural optimisation
truly variational for PBE
-Important:fixed severe bug affecting spin-polarised 'libxc' GGA functionals
-thanks to Miguel Marques and Silvana Botti for the week-long
collaboration at Université Lyon where, amongst other things, we rewrote
the meta-GGA interface to 'libxc'
-thanks to Markus Meinert for careful testing of meta-GGA with various
-MM also added questions and answers to the FAQ
-meta-GGA now works for collinear magnetism only: it is inconsistent with
-Henning Glawe pointed out a bug affecting the generation of the k-point
set when 'autokpt=.true.'
-Important: the variable 'radkpt' has been redefined and should be made
smaller by a factor of 2π
-SS fixed a bug in the plotting of spin-polarised Fermi surfaces
-electron momentum density now available with 'task=170'; thanks to S.
Dugdale and D. Ernsting for discussions
-lattice vectors, atomic positions and muffin-tin magnetic fields can now
be randomised by setting the random amplitudes 'rndavec', 'rndatposc' and
'rndbfcmt' to positive values; this is useful for checking stability of a
-the k-points corresponding to the indirect band-gap are now reported to
-lots of optimisations and simplifications
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