Dear WIEN2k users,

Finally, after a delay of almost one year, a new version is ready for distribution. WIEN2k_16 contains a lot of improvements and bug fixes and is a highly recommended, important update.

lapw0: new meta-GGAs, the libxc-library and plotting of tau, ..

lapw1: faster matrix routines (in real-sequential mode, in NMR-mode (all eigenvalues) and in mpi-parallel mode (ELPA). It supports now HDLOs (basis with d^2 u(r) / d^2 E) for better linearization (mainly for d- and f-atoms and large spheres) and together with a larger NLSMAX value (case.in1) you can use large atomic spheres without loss of accuracy.

lapwso: bug-fixes in mpi version (non-squared processor grids)

lapw2: support for multiple LOs and HDLOs, dmats in lapw2

hf: significant speedup (3 different modes for mpi-parallelization)

mixer: new version

x_nmr: Knight shift for metals, disk-space saving option

BerryPI and wien2wannier: new versions

various other changes, improved numerical stability (L.Marks), new scripts (Cgrace ...), support for SLURM (srun) queuing systems, ...

As usual, your wien2k-account is still valid for download of the new version at

Peter Blaha
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email:    WIEN2k:
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