[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems

[Bálint Aradi]

Dear Qisheng Wu,

The DFTB+ in MS is identical to the open source version, therefore, I am 
a little bit puzzled, why you get different behavior for the bulk 
calculation.

Check, whether the dftb+ input file generated by MS is equivalent to 
yours. My guess would be the maximal angular momenta. Actually, in the 
mio-set the S is supposed to be with "d" as maximal angular shell (and 
you use "p" instead). Also probably MS uses only "s" for the Li and not 
"p" as in your input?

Best regards,

Bálint


On 07.11.22 15:47, Wu, Qisheng wrote:
> Dear DFTB+ developers,
> 
> I am currently working on a Li-S system and fitted Li-Li and L-S 
> parameters as an extension of the /mio/ set using the DFTB+ module and 
> parameterization tools as implemented in the Materials Studio software. 
> S-S is directly taken from the /mio/ set. To verify the parameters, I 
> first conducted geometry optimizations of Li2S bulk and Li2S molecule, 
> which ran very well through the DFTB+ module in the Materials Studio 
> software.
> 
> Then I switched to DFTB+ 22.1 code (precompiled executable for x86_64), 
> which I will need to use for large-scale simulations. The geometry 
> optimization of the Li2S molecule worked very well, but that of the L2S 
> bulk failed, with the error information:
> 
> "-> Failure in diagonalisation routine ZHEEVR, unable to complete 
> Cholesky factorization of B     85"
> 
> I checked some previous messages in this email list, and am aware that 
> this could be due to unphysical geometry. But I do not think this is the 
> case for my simulation since it worked well at least for the Li2S molecule.
> 
> I appreciate it if anyone can help address this issue, which will be 
> very helpful for me to continue my research project. I have put all the 
> inputs (dftb_in.hsd), outputs (out), and parameter files (*skf) in my 
> google drive. Feel free to download that using the link below:
> 
> https://drive.google.com/file/d/1LL8GHzfI8pH4Nlr2ZJ8IN4q3xTVpQmy1/view?usp=share_link <https://drive.google.com/file/d/1LL8GHzfI8pH4Nlr2ZJ8IN4q3xTVpQmy1/view?usp=share_link>
> 
> Best regards,
> Qisheng Wu
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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