At the moments there are no plans to merge WIENncm with WIEN2k.
One reason is that a real merger would be quite difficult.
The other is, that the author of WIENncm, Robert Laskowski has left us a
couple of years ago and is now working in Singapoore with limited time
for such developments.
However, what one definitely should do it to update Wienncm to
incorporate the main speedups which were done in the WIEN2k code. This
concerns mainly the lapw1ncm part (omp, "ELPA" !!, but also hamilt and
hns have been speeded up significantly), but lapw0 (speedup, omp) and
also a more recent mixer.
It is simply a problem of manpower ! In any case, if somebody volunteers
to update some parts I'd appreciate if he sends me his improved version.
Best regards
Peter Blaha
Am 19.10.2020 um 22:15 schrieb Marcus Ekholm:
Dear all,
Are there any plans of merging WIENncm with the main version of Wien2k?
Are there any technical reasons why this has never been done?
Best regards,
Marcus
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--
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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
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