Elk version 1.3.15 has just been released.
This fixes a serious bug introduced in the last version, affecting some
tasks (such as DOS plotting) for crystals with non-symorphic symmetries.
Antonio Sanna added an Eliashberg equation solver, which calculates the superconducting gap as a function of temperature.
S. Sharma, J. K. Dewhurst, A. Sanna and E. K. U. Gross added a new TDDFT functional: the 'bootstrap' kernel, for calculating linear optical spectra. A publication is currently in preparation, and we would appreciate any feedback. See the example 'LiF-TDDFT-bootstrap'.
This is the version of the code that will be used at the CECAM Tutorial.
Complete list of changes below.
Kay Dewhurst, Sangeeta Sharma, Lars Nordstrom, Francesco Cricchio, Fredrik
Bultmark and Hardy Gross
-fixed serious bug introduced in the last version affecting some tasks
(for example DOS plots) for crystals with non-symorphic symmetries; thanks to Vladimir Nazarov and Daniel Rohr for pointing this out
-VM also fixed the graphene example, in which the atomic coordinates were (embarrassingly) incorrect; also included a high-precision DOS plot to demonstrate the Dirac-like band structure
-SS, JKD, Antonio Sanna and Hardy Gross added a new TDDFT functional, called the 'bootstrap' kernel, which produces remarkably good linear optical response functions (article currently in preparation); see the example 'LiF-TDDFT'
-Antonio Sanna added the Eliashberg equations for finding the superconducting gap as a function of temperature; see the example
-improved the electron-phonon coupling calculation (task=240); this is
faster, more accurate and now works for spin-spirals; now also parallelised with MPI
-removed packed matrix format everwhere in the code, along with the variable 'tpmat'; the first-variational matrices are now stored in upper triangular format; this takes more memory, but is faster
-Anton Kozhevnikov fixed a small problem with calculating the nuclear-nuclear energy
-various optimisations, simplifications and minor bug fixes
-this version of the code with be used in the CECAM Tutorial
Notes for developers
-the order of indices for the q- and w-dependent inverse dielectric function, epsinv, have changed from (w,G,G') to (G,G',w)