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

[Wu, Qisheng]

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

Best regards,
Qisheng Wu
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