[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 99, Issue 6

Tue Nov 8 15:37:01 CET 2022

Dear Dr. Bálint Aradi,

Many thanks for the quick reply. You are right that the S is supposed to be
with "d" as the maximal angular shell in the mio-set. I made the change and
re-run the geometry optimizations. Unfortunately, this does not solve the
problem. For the Li2S molecule, It turns out that it makes very little
difference in terms of Li-S bond length (2.005 angstroms vs 2.002
angstroms). But of course, "d" still should be used anyway.

I have also looked at the input file generated within MS and attached it to
this email (Li2S_tetra.hsd). The version of DFTB+ in MS 2020 might be
different (I do not know what version it is), and there are some keywords
that I did not previously use in my input. The Driver section is also
empty, whose possible reason is that MS uses its own driver to conduct
geometry optimizations (it's just my guess). After tailoring my own inputs
based on what I found in the input from MS (dftb_in.hsd as attached), I was
still not able to solve the problem.

What I do not understand is that the calculation works for the Li2S
molecule but not for the Li2S bulk. It's really puzzling. I hope this issue
could be fixed in the end.

By the way, I have tested using different versions of DFTB+ (e.g., 17.1),
and the same error showed up for geometry optimization of the Li2S bulk,
but not for the Li2S molecule.

Thanks again.

Best regards,
Qisheng Wu

On Tue, Nov 8, 2022 at 6:00 AM <
dftb-plus-user-request at mailman.zfn.uni-bremen.de> wrote:

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> Today's Topics:
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>    1. Re: Failure in diagonalisation routine ZHEEVR for Li-S
>       systems (Bálint Aradi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 7 Nov 2022 16:12:28 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> Subject: Re: [DFTB-Plus-User] Failure in diagonalisation routine
>         ZHEEVR for Li-S systems
> Message-ID: <8d8e2f4f-6368-a719-f281-d263b107c054 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> 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
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
> 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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