[Wien] WIEN2k_16

[delamora]

Thank you Professor Blaha,

I compiled it and found few errors;

1) In http://susi.theochem.tuwien.ac.at/reg_user/wien2k_download/

XCRYSDENS<http://www.xcrysden.org> => XCRYSDEN<http://www.xcrysden.org>

2) in siteconfig it says

version 14.2 and date july/15 => version 16 and date december /16

3) I compiled it and found an error

----------

Compile time errors (if any) were:
SRC_mixer/compile.msg:make: *** [RegGCV.f] Error 1
----------
so I tried to see the file "compile.msg" and I did not find it

I also tried to find it in other SRC directories with no exit.


Saludos


               Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at>
Enviado: lunes, 12 de diciembre de 2016 12:07:22 p. m.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] WIEN2k_16

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, ...
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As usual, your wien2k-account is still valid for download of the new
version at http://www.wien2k.at

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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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