[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
qisheng_wu at brown.edu
Tue Nov 22 05:24:28 CET 2022
Dear Bálint,
Thanks a lot for this explanation. I will definitely look more into tuning
the compression radius during parameterization.
I found that the problem can be solved by setting Li = "s" in
the MaxAngularMomentum black for calculations with the DFTB+ 22.1 code. I
used to set Li = "p" since Li was fitted with a Basis set of "2s2p", which
is the only option available in MS. I am not sure which setting is more
appropriate. Sorry for my poor understanding of this part. I appreciate it
if you can point it out.
I also tuned between S = "p" and S = "d" in the MaxAngularMomentum black.
Here are some comparisons of the optimized lattice constants and bulk
modulus of Li2S bulk:
----------------------------------
##settings # lattice constant (a)
# bulk modulus
DFTB+ 22.1, Li = "s", S = "p" 5.682 angstroms 46.6 GPa
DFTB+ 22.1, Li = "s", S = "d" 5.651 angstroms 59.4 GPa
DFTB+ 22.1, Li = "p", S = "d" not working, as I mentioned....
DFTB+ at MS, Li = "p", S = "d" 5.613 angstroms 62.0 GPa
Ref: Materials Project data 5.720 angstroms 40.0
GPa
-----------------------------------
The skf parameter files are all same as before (see my previous message).
It is seen that with Li = "s" and S = "p", the lattice constants and bulk
modulus of Li2S bulk are well reproduced through calculations with the
DFTB+ 22.1 code. But it does not give the correct Li-S bond distance in the
Li2S molecule (2.30 angstroms vs 2.07 angstroms from DFT data).
Best regards,
Qisheng Wu
Date: Thu, 17 Nov 2022 08:51:10 +0100
> From: Bálint Aradi <aradi at uni-bremen.de>
> To: User list for DFTB+ related questions
> <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: <aae55aeb-1858-1735-7e56-8819882cdc31 at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Qisheng Wu,
>
> what I meant is, that if you generate the parametrization yourself, you
> have control over the extent of the atomic orbitals via the wave
> function compression radius. Setting it to a low value, will compress
> the atomic orbitals and decrease their extent, while a high value
> results in more delocalized atomic orbitals. Setting the wave function
> compression radius for Li higher (compressing it less) may make the
> diagonalization of closely packed LiS structures more robust.
>
> Best regards,
>
> Bálint
>
> On 16.11.22 20:33, Wu, Qisheng wrote:
> > Dear Balint,
> >
> > Many thanks. But what do you mean by "decreasing/increasing the basis
> > function extend of the big/small element"? Sorry, I do not understand
> > this part. What exactly should I do about this?
> >
> > Best regards,
> > Qisheng Wu
> >
> >
> >
> > Message: 1
> > Date: Wed, 16 Nov 2022 08:32:58 +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] Re: Failure in diagonalisation
> > routine ZHEEVR for Li-S systems
> > Message-ID: <93b0eabb-b13f-ad86-f006-14cc51038777 at uni-bremen.de
> > <mailto:93b0eabb-b13f-ad86-f006-14cc51038777 at uni-bremen.de>>
> > Content-Type: text/plain; charset="utf-8"; Format="flowed"
> >
> > Dear Qisheng Wu,
> >
> > Probably your system is very much on the edge of diagonalizability
> (if
> > such a word exists...), and the two different DFTB+ versions use
> > different LAPACK implementation with slightly different diagonalizer
> /
> > Cholesky-decomposer numerics, leading to different results. When
> > putting
> > very "big" and very "small" elements in a tightly packed solid, basis
> > dependence can become an issue. Usually, decreasing/increasing the
> > basis
> > function extend of the big/small element can help to resolve the
> issue.
> >
> > Best regards,
> >
> > Bálint
> >
> >
> >
> > On 14.11.22 17:34, Wu, Qisheng wrote:
> > > Dear Martin,
> > >
> > > Thanks a lot for the comments. Here are my replies:
> > >
> > > I checked the skf.aux file, it shows "NotOrbitalResolved".
> > >
> > > I believe the geometry optimizations in both standalone DFTB+
> > code and
> > > MS are working properly. The error actually occurred at the very
> > initial
> > > step, so it has nothing to do with geometry optimizations. The
> error
> > > also occurred when doing single-point energy calculations.
> > >
> > > For the fitting, I followed the procedure reported in a previous
> > work
> > > (https://doi.org/10.1021/acs.jpcc.8b01839
> > <https://doi.org/10.1021/acs.jpcc.8b01839>
> > > <https://doi.org/10.1021/acs.jpcc.8b01839
> > <https://doi.org/10.1021/acs.jpcc.8b01839>>) conducted in our group
> > (Yue
> > > Qi group @ Brown Univ.), in which the parameters were fitted as an
> > > extension of the mio set with the MS parameterization tools. In
> that
> > > work, systematic validations were presented for the Li-containing
> > > systems, including Li metal, Li-containing inorganic crystals
> (LiH,
> > > Li2O, and Li2CO3), molecular species (LiOH, LiCH3, et al.), and
> some
> > > surface and interface systems. Those fitted parameters (both the
> > > electronic parameters of Li and the repulsive potentials) worked
> > > very well. At that time, there was no LIB 2019 yet. I do not want
> to
> > > make too many changes while trying to extend the parameterization
> > set to
> > > include S and maybe also other elements.
> > >
> > > For band structure validations of li metal and Li2S bulk, please
> > see the
> > > figure attached or through the following link:
> > >
> >
> https://drive.google.com/file/d/1LSmYELMtIBQBlOlXgZjnACHUv208EnxU/view?usp=share_link
> <
> https://drive.google.com/file/d/1LSmYELMtIBQBlOlXgZjnACHUv208EnxU/view?usp=share_link>
> <
> https://drive.google.com/file/d/1LSmYELMtIBQBlOlXgZjnACHUv208EnxU/view?usp=share_link
> <
> https://drive.google.com/file/d/1LSmYELMtIBQBlOlXgZjnACHUv208EnxU/view?usp=share_link
> >>
> > >
> > > In my new fitting, the electronic parameters are slightly revised
> > > compared to what was reported in our previous work
> > > (https://doi.org/10.1021/acs.jpcc.8b01839
> > <https://doi.org/10.1021/acs.jpcc.8b01839>
> > > <https://doi.org/10.1021/acs.jpcc.8b01839
> > <https://doi.org/10.1021/acs.jpcc.8b01839>>), but you can see that
> the
> > > band structures near the Fermi level of Li metal are still well
> > > reproduced. The band structures of the valence bands of Li2S
> > calculated
> > > with DFTB agree with Dmol3 calculations as well.
> > >
> > > I did not use dispersion correction while calculating the band
> > > structures with DFTB and Dmol3 in MS. I tested on dispersion
> > correction
> > > (LJ, UFF parameters) while doing geometry optimizations with the
> > > standalone DFTB+ code, and found that it makes little difference.
> > >
> > > Thanks again for your time.
> > >
> > > Best regards,
> > > Qisheng Wu
> > >
> > >
> > > On Fri, Nov 11, 2022 at 5:05 AM
> > > <dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>>> wrote:
> > >
> > > -----------------------------
> > >
> > > Message: 2
> > > Date: Fri, 11 Nov 2022 10:04:42 +0000
> > > From: PERSSON Martin <Martin.PERSSON at 3ds.com
> > <mailto:Martin.PERSSON at 3ds.com>
> > > <mailto:Martin.PERSSON at 3ds.com <mailto:Martin.PERSSON at 3ds.com
> >>>
> > > To: User list for DFTB+ related questions
> > > <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: <1c5596207e8348d49f887df843c9c81a at 3ds.com
> > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com>
> > > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com
> > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com>>>
> > > Content-Type: text/plain; charset="utf-8"
> > >
> > > 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>
> > > <mailto:aradi at uni-bremen.de
> > <mailto:aradi at uni-bremen.de>><mailto:aradi at uni-bremen.de
> > <mailto:aradi at uni-bremen.de>
> > > <mailto: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
> > > > <dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>
> > > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>>> wrote:
> > > >
> > > > Send DFTB-Plus-User mailing list submissions 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>><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 <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>
> > > <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 <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>>>>
> > > >
> > > > To subscribe or unsubscribe via the World Wide Web,
> visit
> > > >
> > >
> >
> 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>
> <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>>
> <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>
> <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
> >>>
> > > >
> > > > or, via email, send a message with subject or body
> > 'help' to
> > > > dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>
> > > >
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>>
> > > >
> > > > You can reach the person managing the list at
> > > > dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de>>>
> > > > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de>
> > > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de
> > <mailto:dftb-plus-user-owner at mailman.zfn.uni-bremen.de>><mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de> <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de <mailto:
> dftb-plus-user-owner at mailman.zfn.uni-bremen.de>>>>
> > > >
> > > > When replying, please edit your Subject line so it is
> more
> > > specific
> > > > than "Re: Contents of DFTB-Plus-User digest..."
> > > >
> > > >
> > > > Today's Topics:
> > > >
> > > > 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>
> > > <mailto:aradi at uni-bremen.de
> > <mailto:aradi at uni-bremen.de>><mailto:aradi at uni-bremen.de
> > <mailto:aradi at uni-bremen.de>
> > > <mailto:aradi at uni-bremen.de <mailto:aradi at uni-bremen.de>>>
> > <mailto:aradi at uni-bremen.de <mailto:aradi at uni-bremen.de>
> > > <mailto:aradi at uni-bremen.de
> > <mailto:aradi at uni-bremen.de>><mailto: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>><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 <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>
> > > <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 <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>><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 <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>
> > > <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 <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>>
> <
> 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>>>
> <
> 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>>
> <
> 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>
> > > <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 <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>>>
> > > > <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
> > <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> <mailto:
> 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>
> <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>>
> <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>
> <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/>
> > > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>>
> > > > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
> > > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>>>
> > > >
> > > >
> > > > -------------- next part --------------
> > > > A non-text attachment was scrubbed...
> > > > Name: OpenPGP_signature
> > > > Type: application/pgp-signature
> > > > Size: 840 bytes
> > > > Desc: OpenPGP digital signature
> > > > URL:
> > > >
> > >
> > <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>>
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> >>>>
> > > >
> > > > ------------------------------
> > > >
> > > > Subject: Digest Footer
> > > >
> > > > _______________________________________________
> > > > DFTB-Plus-User mailing list
> > > > 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>><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 <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>
> > > <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 <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>>>>
> > > >
> > >
> >
> 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>
> <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>>
> <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>
> <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
> >>>
> > > >
> > > >
> > > > ------------------------------
> > > >
> > > > End of DFTB-Plus-User Digest, Vol 99, Issue 6
> > > > *********************************************
> > > >
> > > >
> > > > _______________________________________________
> > > > DFTB-Plus-User mailing list
> > > > 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>><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 <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>
> <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/>
> > > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>>
> > >
> > >
> > > This email and any attachments are intended solely for the
> use of
> > > the individual or entity to whom it is addressed and may be
> > > confidential and/or privileged.
> > >
> > > If you are not one of the named recipients or have received
> this
> > > email in error,
> > >
> > > (i) you should not read, disclose, or copy it,
> > >
> > > (ii) please notify sender of your receipt by reply email and
> > delete
> > > this email and all attachments,
> > >
> > > (iii) Dassault Systèmes does not accept or assume any
> > liability or
> > > responsibility for any use of or reliance on this email.
> > >
> > >
> > > Please be informed that your personal data are processed
> > according
> > > to our data privacy policy as described on our website.
> > Should you
> > > have any questions related to personal data protection, please
> > > contact 3DS Data Protection Officer
> > > https://www.3ds.com/privacy-policy/contact/
> > <https://www.3ds.com/privacy-policy/contact/>
> > > <https://www.3ds.com/privacy-policy/contact/
> > <https://www.3ds.com/privacy-policy/contact/>>
> > >
> > > -------------- next part --------------
> > > An HTML attachment was scrubbed...
> > > URL:
> > >
> > <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221111/606dfc0e/attachment.htm
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221111/606dfc0e/attachment.htm>
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221111/606dfc0e/attachment.htm
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221111/606dfc0e/attachment.htm
> >>>
> > >
> > > ------------------------------
> > >
> > > Subject: Digest Footer
> > >
> > > _______________________________________________
> > > DFTB-Plus-User mailing list
> > > 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>>
> > >
> >
> 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>
> <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
> >>
> > >
> > >
> > > ------------------------------
> > >
> > > End of DFTB-Plus-User Digest, Vol 99, Issue 11
> > > **********************************************
> > >
> > >
> > > _______________________________________________
> > > 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/>
> >
> >
> > -------------- next part --------------
> > A non-text attachment was scrubbed...
> > Name: OpenPGP_signature
> > Type: application/pgp-signature
> > Size: 840 bytes
> > Desc: OpenPGP digital signature
> > URL:
> > <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221116/d0d86dc8/attachment.sig
> <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221116/d0d86dc8/attachment.sig
> >>
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> > 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
> >
> >
> >
> > ------------------------------
> >
> > End of DFTB-Plus-User Digest, Vol 99, Issue 15
> > **********************************************
> >
>
> --
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>
> -------------- next part --------------
> A non-text attachment was scrubbed...
> Name: OpenPGP_signature
> Type: application/pgp-signature
> Size: 840 bytes
> Desc: OpenPGP digital signature
> URL: <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221117/2c1f1c59/attachment.sig
> >
>
> ------------------------------
>
> Subject: Digest Footer
>
> _______________________________________________
> 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
>
>
> ------------------------------
>
> End of DFTB-Plus-User Digest, Vol 99, Issue 20
> **********************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221121/b6ac7db4/attachment-0001.htm>
More information about the DFTB-Plus-User
mailing list