[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
qisheng_wu at brown.edu
Thu Nov 10 15:00:35 CET 2022
Dear Dr. Aradi,
Thanks for your comment, but adding *ShellResolvedScc = Yes* does not solve
the problem (DFTB+ 22.1).
Adding *OrbitalResolvedScc = Yes* to simulation with DFTB+ 17.1 does not
solve the problem as well.
In terms of the version of DFTB+ in Materials Studio 2020, here is the
reply from people who work for Dassault Systemes:
"*It is a modified version of the r4729 version of the DFTB+ code. It's
from 2015. There is a few years gap in the updates of DFTB+ since their
rewrite of the code did not support all the features that were exposed in
the MS version. The current release of MS has an up to date version of
DFTB+.*"
I will also ask them to see if they can help solve this problem. Thanks
again.
Best regards,
Qisheng Wu
On Wed, Nov 9, 2022 at 4:52 AM Bálint Aradi <aradi at uni-bremen.de> wrote:
> The only difference I can see, is that you commented out
> OrbitalResolvedScc in your input (which was changed to ShellResolvedScc
> at some point). That would be important to add to get similar results as
> with MS.
>
> As for periodic versus non-periodic: The overlap of the basis functions
> is in the periodic case bigger, so if your system is on the edge of
> having a linearly dependent basis set, chances are bigger, that you get
> a problem in the periodic case.
>
> Cheers,
>
> Bálint
>
>
> On 08.11.22 15:37, Wu, Qisheng wrote:
> > 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
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>> wrote:
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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 <mailto:aradi at uni-bremen.de
> >>
> > To: dftb-plus-user at mailman.zfn.uni-bremen.de
> > <mailto: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
> > <mailto: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>
> <
> 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
> > <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> > >
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> <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/
> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
> >
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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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