Dear wien2k users,
A new version, WIEN2k_18 is ready and can be downloaded by all
registered users.
It contains numerous updates, new features, bug fixes. The most
important changes are:
The list of Authors of WIEN2k has changed. In order to acknowledge their
support over many years, we have included Robert Laskowski, Fabien Tran
and Laurence Marks as official co-authors. The official citation of
WIEN2k should be changed to:
P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, J. Luitz, R. Laskowski,
F. Tran and L. Marks, WIEN2k, An Augmented Plane Wave + Local Orbitals
Program for Calculating Crystal Properties (Karlheinz Schwarz, Techn.
Universität Wien, Austria), 2018. ISBN 3-9501031-1-2
Please use this reference in your further papers.
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There are new packages:
afmsim: (Atomic force microscopy simulations)
3ddens: (fast program to calculate 3D-densities/potentials,... producing
an xsf file). Don't use the 3D option of xcrysden anymore. It can also
simulate constant current STM images.
nlvdw: large speed iprovement (no network overload anymore)
mixer: New version 9.4 by L.D.arks
pes: new module for valence PES simulations
Improvements in several *_lapw scripts:
new switches for lapw5 (potentials, ....)
automatic recovery from Cholesky or "band range errors" when using
iterative diagonalization
GLLB-SC potential as alternative to TB-mBJ. However, usually mBJ gives
superior results ....
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Many bug fixes, which where discussed in the mailing list over the last
year (and more ...)
A complete list of changes is given at
http://www.wien2k.at/reg_user/updates
Regards
Peter Blaha
--
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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/tc_blaha-------------------------------------------------------------------------
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