[DFTB-Plus-User] Re: Failure in diagonalisation routine ZHEEVR for Li-S systems
Bálint Aradi
aradi at uni-bremen.de
Wed Nov 30 11:51:31 CET 2022
Dear Qisheng Wu,
thanks a lot for the feedback! I am happy to hear, that you managed to
find the mistake.
As a general note for the public records:
Please be aware, that X-Y.skf and Y-X.skf are **never** interchangeable.
Due to the SK format specification details and the actual parser
implementation in DFTB+, you may get away in using X-Y for Y-X under
some special circumstances (when one of the species has an s-only
basis). But even then, the two will be not interchangable, as you might
use X-Y for Y-X but not the other way around. So best, keep with X-Y.skf
and Y-X.skf as generated by your toolchain. (E.g. skgen in skprogs
always generate both files).
Best regards,
Bálint
On 29.11.22 20:13, Wu, Qisheng wrote:
> Dear Bálint and Martin,
>
> I have identified the reason for this error by carefully double-checking
> my calculations again and again. Basically, I assumed the same content
> for Li-S.skf and S-Li.skf but actually, it's not the case. I always
> copied Li-S.skf as S-Li.skf, which is why I constantly got errors
> while doing calculations with the standalone DFTB+ code.
>
> Your time and responses are much appreciated. Sorry for this stupid
> mistake, but I hope the same error can be avoided by other people when
> doing DFTB calculations.
>
> Thanks again.
>
> Best regards,
> Qisheng Wu
>
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 Nov 2022 09:14:20 -0500
> From: "Wu, Qisheng" <qisheng_wu at brown.edu <mailto:qisheng_wu at brown.edu>>
> To: dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>
> Subject: Re: [DFTB-Plus-User] Failure in diagonalisation routine
> ZHEEVR for Li-S systems
> Message-ID:
>
> <CAPhmeq2AArP1E7V4+WnpjC9Y6L=__8=f7esniHQL4uHvyqQ-YA at mail.gmail.com
> <mailto:f7esniHQL4uHvyqQ-YA at mail.gmail.com>>
> Content-Type: text/plain; charset="utf-8"
>
> 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 <mailto:aradi at uni-bremen.de>>
> > To: dftb-plus-user at mailman.zfn.uni-bremen.de
> <mailto:dftb-plus-user at mailman.zfn.uni-bremen.de>
> > Subject: Re: [DFTB-Plus-User] Failure in diagonalisation routine
> > ZHEEVR for Li-S systems
> > Message-ID: <dcccea4c-258e-0679-e807-aced1392d70b at uni-bremen.de
> <mailto: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> <mailto: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>
> > > <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:
> <aae55aeb-1858-1735-7e56-8819882cdc31 at uni-bremen.de
> <mailto:aae55aeb-1858-1735-7e56-8819882cdc31 at uni-bremen.de>
> > > <mailto: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>>
> <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>>>
> > > > 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>>
> > > >
> <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
> <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>>>
> > > > > <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>>>
> > <
> >
> 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>>>
> > > > > <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>>>
> > > > >
> <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:
> > > > >
> > > > > -----------------------------
> > > > >
> > > > > 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>
> > >>
> > > > > <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
> <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>>>
> > > > >
> <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:
> <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>>>
> > > > >
> <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
> <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>>>><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>>>>>>
> > > > 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
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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>
> > >>>>
> > > > > >
> > > > > > 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>>>><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
> <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>>>>>>
> > > > > >
> > > > > > 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>>>><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
> <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>
> > > <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
> <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>>>><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
> <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>>
> > > > <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
> <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>>>>>>
> > > > > > 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>>>>>
> > > > > >
> > > >
> <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
> <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>
> > <
> >
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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>
> > <
> >
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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 <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 <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 <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>>>>>
> > > > > >
> > > <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
> <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>>>
> >
> <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>>>>
> >
> <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>>>
> >
> <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/>>>
> > > > >
> <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/>>>
> > > > >
> <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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> > > > > > URL:
> > > > > >
> > > > >
> > > >
> > > <
> >
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> > <
> >
> 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>
> > <
> >
> 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>
> > <
> >
> 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>
> > <
> >
> 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>>>><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
> <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>
> >
> <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>
> >
> <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>
> >
> <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>
> >
> <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>>>
> > > > >
> <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>
> >
> <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>
> >
> <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/>>>
> > > > >
> <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/>>>>
> > > > >
> > > > >
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> <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/
> <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/
> <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>>
> > <
> >
> 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>>
> > <
> >
> 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>>>
> > > > >
> <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>>>
> >
> <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>>
> > > > <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 --------------
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> > > > 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>>
> > <
> >
> 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>>
> > > > <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 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/>
> > > <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/20221117/2c1f1c59/attachment.sig <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 <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>
> > > <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 20
> > > **********************************************
> > >
> > >
> > > _______________________________________________
> > > DFTB-Plus-User mailing list
> > > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
> > >
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user <https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user>
> >
> > --
> > Dr. Bálint Aradi
> > Bremen Center for Computational Materials Science, University of
> Bremen
> > http://www.bccms.uni-bremen.de/cms/people/b-aradi/
> <http://www.bccms.uni-bremen.de/cms/people/b-aradi/>
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--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/
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