[Wien] wien2k_18

[Dr. K. C. Bhamu]

Dear Prof. Peter,

Thanks for the updated version.


initialization and scf for TiC went perfectly on ubuntu16.04 Desktop with
ifort (2015 version) and cc.

However, I observed below things:

At the download page, the size of the tar file  is mentioned 80MB while I
see 124M

another thing is:


sed: can't read /home/bhamu/Wien2k18/WIEN2k_COMPILER: No such file or
directory

Anyway, I do not see problematic all these.



Kind regards
Bhamu




On Thu, Jul 5, 2018 at 8:18 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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.
> ----------------------------------------------------------------------
> 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 ....
> -------------------------------------------------------------------------
> 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
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/tc_blaha------------------------
> -------------------------------------------------
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