Dear Gavin,
Thank you for the helpful link! I think that's the bug!
Indeed I have fixed a bug of wienncm by modifying the lines related to
block size in zhcgst.f (SRC_lapw1), but here is one more...
It seems to me WIENncm is really out-of-dated, and there are quite a few
bugs to be fixed. I am
Sorry, I currently don't know the answer to your question. Maybe
someone else does.
I don't know what version of WIEN2k that the WIENncm was branched and
then modified from or what the last WIEN2k version it was kept up to
date with.
The WIENncm page [
Dear Gavin,
Thank you for your prompt replay. I have checked that energy_1 has been
properly generated. The lapw2.error says:
'FERMI' - number of k-points inconsistent when reading kgen
'FERMI' - check IN1 and KGEN files!
I have generated the k mesh using initncm, and set the total number of k
You might try checking the lapw2.error file. Does it show a problem with
the case.energy_1 file like in the post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07963.html
If you have that same error, it might be that lapw1 failed in generating
the case.energy_1. There
Dear Wien2k/Wienncm users and developers,
I am learning to use wienncm to run some noncollinear-magnetism
calculations. I have compiled the code without any error report, and the
code runs well in serial mode. But if I run the same calculation in
parallel mode, the calculation is always aborted
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