[DFTB-Plus-User] DFTB-Plus-User Digest, Vol 99, Issue 31
BiCai Pan
bcpan at ustc.edu.cn
Wed Nov 23 02:23:00 CET 2022
Dear Bálint,
I am a new user for DFTB. I employed the DFTB to relax a supercell containing 127 Fe atoms, in which there is a vacancy. However, the SCC is not converged even the number of the steps of runing is 200.
In additoin, I do not know how to add the on-site U term in the input file.
I do not know what is wrong. Maybe some parameters in the input file are wrong. Can you help me?
Thank you very much!
Best,
Bicai
In my calculations, the main parameters are below:
Fe-Fe = "/home/bcpan/DFTB/trans3d-0-1/Fe-Fe.skf"
MaxSCCIterations = 200
Solver = DivideAndConquer {}
KPointsAndWeights = SupercellFolding {
3 0 0
0 3 0
0 0 3
0.0 0.0 0.0
}
Filling = Fermi {
Temperature [K] = 100
}
SpinPolarisation = Colinear {
UnpairedElectrons = 90
RelaxTotalSpin = Yes
}
SpinConstants = {
Fe = {
-0.016 -0.012 -0.003 -0.012 -0.029 -0.001 -0.003 -0.001 -0.015
}
ShellResolvedSpin = Yes
}
}
> -----原始邮件-----
> 发件人: dftb-plus-user-request at mailman.zfn.uni-bremen.de
> 发送时间: 2022-11-22 22:14:42 (星期二)
> 收件人: dftb-plus-user at mailman.zfn.uni-bremen.de
> 抄送:
> 主题: DFTB-Plus-User Digest, Vol 99, Issue 31
>
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> Today's Topics:
>
> 1. Re: Failure in diagonalisation routine ZHEEVR for Li-S
> systems (Wu, Qisheng)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 22 Nov 2022 09:14:20 -0500
> From: "Wu, Qisheng" <qisheng_wu at brown.edu>
> 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:
> <CAPhmeq2AArP1E7V4+WnpjC9Y6L=__8=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>
> > 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
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> > > <mailto:dftb-plus-user-request at mailman.zfn.uni-bremen.de>>><mailto:
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> > dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
> > dftb-plus-user-request at mailman.zfn.uni-bremen.de>>>>
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> > dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
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> > dftb-plus-user-request at mailman.zfn.uni-bremen.de <mailto:
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> > 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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> > dftb-plus-user at mailman.zfn.uni-bremen.de <mailto:
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> > dftb-plus-user at mailman.zfn.uni-bremen.de>> <mailto:
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> > dftb-plus-user at mailman.zfn.uni-bremen.de <mailto:
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> > 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>>>>
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> > > <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>>>>>
> > > > > >
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> > > > <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>>>>>>
> > > > > > 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>>>>>
> > > > > > 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
> > <
> > 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
> > <
> > 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>
> > <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/>>>>
> > > > > >
> > > > > >
> > > > > > -------------- next part --------------
> > > > > > A non-text attachment was scrubbed...
> > > > > > Name: OpenPGP_signature
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> > > > > > Size: 840 bytes
> > > > > > Desc: OpenPGP digital signature
> > > > > > URL:
> > > > > >
> > > > >
> > > >
> > > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>>
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig
> > <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221107/2202d405/attachment-0001.sig>>>
> > <
> > 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
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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
> > <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>
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> > <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
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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>
> > <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/>
> > > > <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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> > > > >
> > > > > -------------- next part --------------
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> > > > > 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
> > >>>>
> > > > >
> > > > > ------------------------------
> > > > >
> > > > > 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 --------------
> > > A non-text attachment was scrubbed...
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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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> > URL: <
> > http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20221122/e11648bb/attachment.sig
> > >
> >
> > ------------------------------
> >
> > Subject: Digest Footer
> >
> > _______________________________________________
> > DFTB-Plus-User mailing list
> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> > https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
> >
> > ------------------------------
> >
> > End of DFTB-Plus-User Digest, Vol 99, Issue 25
> > **********************************************
> >
> -------------- 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 31
> **********************************************
--
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