[Wien] WIEN2k Version 19.1

[Peter Blaha]

Dear WIEN2k users,

It is a great pleasure to announce the release of WIEN2k_19.1.

Version 19.1 is a major update. Besides a couple of bug fixes there are 
many new features, improvements and in particular a large speedup in 
parallel calculations. The most important changes compared to 
WIEN2k_18.2 are:

OpenMP parallelization: Special thanks to Pavel Ondracka!!

This parallelization is particular useful when running WIEN2k on modern 
multicore PCs (4 to max 8 cores). The programs dstart, 3ddens, nlvdw, 
lapw0/1/2/so/ have been parallelized and run highly efficient on a 
typical 4-core Intel-cpu. By setting a variable OMP_NUM_THREADS=4 you 
will automatically speedup your calculations by almost a factor 4.
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Massive speed-ups in lapw1 (serial and mpi), lapw2, nlvdw.
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DFT-1/2: An alternative method to calculate band gaps in solids. 
However, usually TB-mBJ is still more accurate.
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pes (calculations of valence band photoemission) with re-normalized DOS, 
where the interstital DOS is (approximately) decomposed and added to 
various (delocalized) atomic PDOS.
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As usual, this upgrade is free of charge for all registered users.

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Let me take the opportunity to remind you on our WIEN2k workshop, where 
we will certainly discuss the new parallelization strategies:

                 26. WIEN2k workshop
Satellite meeting to the 32nd European Crystallographic Meeting (ECM32).
Vienna, Austria, 13. - 17. August 2019

http://www.wien2k.at/events/ws2019/

Best regards
-- 

                                       P.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/TC_Blaha
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