[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
PERSSON Martin
Martin.PERSSON at 3ds.com
Fri Nov 11 11:04:42 CET 2022
Dear Qisheng Wu,
If you extended the MIO library “OrbitalResolvedScc” should be set to “No”. The MS DFTB+ parameterization tools ensure that these type of settings are consistent when you extend parameters. You can what settings should be used in the skf.aux file in the library.
MS has its own drivers for Geometry optimization, Dynamics etc. so the optimizer likely takes a different path to the optimized geometry.
Even though the MS 2020 version of DFTB+ is older it uses the same eigenvalue solvers. The only difference I noticed when updating was that we got slightly different geometries and dynamics results since the force evaluation has been updated, but those differences was very small.
When you did the optimization did you fit the electronic settings for Li to the Li band structure using the scripted tools in MS?
Have you checked the band structure for the Li2S and did you run with or without dispersion correction?
Finally why did you extend the mio library? I think the “LIB 2019” library, containing Li-C-H-N-O-P-F, is available in MS 2020. It was mainly fitted and validated against small molecules so I can’t make promises about how it will perform for solids. But then so was mio.
Best Regards,
Martin PERSSON
BIOVIA Scientific R&D Development Manager
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<mailto: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
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> 1. Re: Failure in diagonalisation routine ZHEEVR for Li-S
> systems (Bálint Aradi)
>
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> ----------------------------------------------------------------------
>
> 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> <mailto: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>
> <mailto: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>
> <mailto: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
> >
> > _______________________________________________
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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/
> <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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