Elk version 1.2.15 released

Dear All,

Elk version 1.2.15 has just been released.

This version now has a sophisticated Bethe-Salpeter equation solver for determining accurate macroscopic dielectric functions beyond RPA. In addition, the code can now generate density and magnetic structure factors thanks to A. Baranov. We've also made the code more MPI-friendly and parallelised many more parts of the code with MPI, allowing it to be run across a cluster.

Best wishes,
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik Bultmark and Hardy Gross

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elk-1.2.15
-SS and JKD added the Bethe-Salpeter equation (BSE) for linear optics calculations. This feature works with LDA+U, magnetism and spin-orbit
coupling. It is also parallelised with MPI and can be run across a cluster. See the 'LiF-BSE' and 'Si-BSE' examples. Currently an experimental feature
-Alexey Baranov added density and magnetic structure factors: see the 'MnO-str-factors' example
-AB also fixed a problem with output of the spacegroup code
-full frequency and G vector dependent RPA inverse dielectric function now available with 'task=180'. Works with metals, insulators, magnetism and SOC, and can be calculated for arbitrary complex frequencies. Also
parallelised with OpenMP and MPI. Thanks to Anton Kozhevnikov for
discussions
-added lots more MPI parallelism and made the code more MPI-friendly
-many optimisations across the whole code
-Simone Chiesa, Anton Kozhevnikov and Adolfo Eguiluz found a problem in the plotting of the partial DOS which has now been fixed
-the first-variational eigenvalue matrices can now be stored and diagonalised in non-packed storage mode: use 'tpmat=.false.'. This can
speed up calculations at the expense of memory
-Tyrel McQueen found a bug in the 'findprim' routine, now fixed
-TMcQ also suggested a change to how the code connects the points of the 'plot1d' vertices
-Martin Stankovski suggested that 'ecvcut' be made into an input variable, allowing the core-valence cut-off to be adjusted
-added the phonon calculation of Ni to the examples
-Jerzy Goraus contributed a script for calculating VB-XPS spectra from PDOS* files; and also one for converting the Wien2K struct file to spacegroup.in
-modified some species files thanks to tests done by J. Goraus
-Henning Glawe suggested including the version number in the release directory
-upgraded to LAPACK 3.3.0
-made tolerance for finding the linearisation energies (epsband) much smaller: this improves the overall stability of the self-consistent loop
Notes for developers
-arguments to 'genppts' have changed; also the non-reduced k-points are now stored in the remaining part of the reduced k-point arrays