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 http://www.wien2k.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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
