[DFTB-Plus-User] Failure in diagonalisation routine ZHEEVR for Li-S systems
Wu, Qisheng
qisheng_wu at brown.edu
Tue Nov 22 15:14:20 CET 2022
Dear Bálint,
Thanks a lot for clarifying this. I do not want to do anything crazy.
Best regards,
Qisheng Wu
> 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: <dcccea4c-258e-0679-e807-aced1392d70b at uni-bremen.de>
> Content-Type: text/plain; charset="utf-8"; Format="flowed"
>
> Dear Qisheng Wu,
>
> you should never treat the maximal angular momenta as fitting
> parameters. (Actually, we have them in the user input only for
> historical reasons, I'd like to remove them from there at some point).
> You should always use the value, which was used when the set was
> created. Everything else make not much sense.
>
> Best regards,
>
> Bálint
>
>
> On 22.11.22 05:24, Wu, Qisheng wrote:
> > 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 <mailto:aradi at uni-bremen.de
> >>
> > 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>>
> > 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
> > <mailto: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> <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] 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>
> > > <mailto: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>>
> > > > <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>>
> <
> 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>>
> > > > <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>>
> > > > <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:
> > > >
> > > > -----------------------------
> > > >
> > > > 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
> >>
> > > > <mailto: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>>
> > > > <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: <1c5596207e8348d49f887df843c9c81a at 3ds.com
> > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com>
> > > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com
> > <mailto:1c5596207e8348d49f887df843c9c81a at 3ds.com>>
> > > > <mailto: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>>><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>>>>>
> > > 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>>>>
> > > > >
> > <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 <mailto:
> dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>>>> wrote:
> > > > >
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> > > > >
> > > > > 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>>>>
> > > <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
> > <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>>
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> > <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>>><mailto:
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> 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:
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> 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>>>>
> > > > >
> > > <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 <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
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> https://drive.google.com/file/d/1LL8GHzfI8pH4Nlr2ZJ8IN4q3xTVpQmy1/view?usp=share_link>>
> <
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> <
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> <
> 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
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> <
> 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>
> <
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> <
> 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>>>>
> > > > >
> > <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 <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>
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> <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>>
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> <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
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> <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/>>>
> > > > >
> > <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 --------------
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> > > > >
> > > >
> > >
> > <
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> >>>>>
> > > > >
> > > > > ------------------------------
> > > > >
> > > > > Subject: Digest Footer
> > > > >
> > > > > _______________________________________________
> > > > > DFTB-Plus-User mailing list
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> > <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>>>>
> > > > >
> > <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 <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>
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> <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>>
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> <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>>>
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> <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>
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> <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>>
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> >>>>
> > > > >
> > > > >
> > > > > ------------------------------
> > > > >
> > > > > End of DFTB-Plus-User Digest, Vol 99, Issue 6
> > > > > *********************************************
> > > > >
> > > > >
> > > > > _______________________________________________
> > > > > DFTB-Plus-User mailing list
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> > > <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>
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> <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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> > <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>>>
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> > >
> > <
> 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>>
> <
> 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>>
> > > > <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 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>
> > > <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/>>
> > >
> > >
> > > -------------- next part --------------
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> > > 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>
> <
> 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>
> > > <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 15
> > > **********************************************
> > >
> >
> > --
> > 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 --------------
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> > Desc: OpenPGP digital signature
> > URL:
> > <
> http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221117/2c1f1c59/attachment.sig
> <
> 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
> > <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 20
> > **********************************************
> >
> >
> > _______________________________________________
> > 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/
>
>
> -------------- next part --------------
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> >
>
> ------------------------------
>
> 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 25
> **********************************************
>
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