[Wien] Wien post from pascal.boulet at univ-amu.fr

[Peter Blaha]

Your message is too big to be accepted.

Anyway, the DGEMM messages seem to be a relict of the mkl you are using, 
and most likely is related to the use of too many mpi-cores for such a 
small matrix. At least when I continue your Mg2Si calculations (in 
k-parallel mode) the :DIS and :ENE are continuous, which means that the 
previous results are ok.

Concerning hf, I don't know. Again, running this in sequential (k-point 
parallel) mode is no problems and converges quickly.

I suggest that you change your setup to a k-parallel run for such small 
systems.

Best regards
Peter Blaha

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Subject:
Errors with DGEMM and hybrid calculations
From:
pboulet <pascal.boulet at univ-amu.fr>
Date:
8/11/20, 6:31 PM
To:
A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>

Dear all,

I have a strange problem with LAPACK. I get an error message with wrong 
parameters sent to DGEMM, but still wien2k (19.2) seems to converge the 
scf. Is that possible? What could be the "problem"?

I have attached an archive containing the summary of the SCF + 
compilation options + SLURM output file. The error message is in the 
dayfile.
The same error shows up with Wien2k 18.1.


Actually this case is a test case for testing hybrid calculations as I 
have problems with my real case, which is found to be metallic with PBE. 
At least Mg2Si is a small band gap semiconductor.

When I go ahead with the HSE06 functional and Mg2Si I get a different 
error: segmentation fault during the hf run. As Mg2Si is a small system 
I guess this is not a memory problem: the node is 128GB.
Note that the same problem occurs for my real case file, but the LAPACK 
problem does not occur.

The second archive contains some files related to the hybrid calculation.

Some hints would be welcome as I am completely lost in these (unrelated) 
errors!

Thank you.
Best regards,
Pascal


Pascal Boulet
-- 

                                       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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