[DFTB-Plus-User] xTB and Electron Dynamics: implemented?

[Carlos Raúl Medrano]

Dear Ricardo,

Regarding the xTB + Electron dynamics branch, as Bálint said, we are
testing it
and it will be available soon, but I have to comment on the following. If
you are
interested in performing electron dynamics in a periodic system (as I can
see from
your input), that would not be possible for the periodic directions of your
system, since the current implementation use the dynamic dipole moment as
the
observable to obtain the optical properties of the system and there is no
definition
of this operator with periodic boundary conditions. In that case, I will
suggest to perform
the electron dynamic only in the non-periodic direction (if that makes
sense for you, i.e.
your optoelectronic properties of interest are defined by this axis and not
the others).

We are working on a new implementation to solve this issue but it is in its
early stages
and will not be available soon.

For any further questions, just write us an email :)
Thanks for sharing your interest and questions.

Best regards,
Charly


El mié, 9 mar 2022 a la(s) 07:13, Ricardo Faccio via DFTB-Plus-User (
dftb-plus-user at mailman.zfn.uni-bremen.de) escribió:

> Dear Bálint
> Thanks! I will try it.
> Best regards
> Ricardo
>
> ----------------------
> Dr. Ricardo Faccio
> Prof. Titular de Física Gr. 5 (Full Prof.)
>
> Av. Gral. Flores 2124. CC 1157. CP 11800.
> Phone: + 598 2 924 9859
> Fax: + 598 2 924 1906
> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
> > El 9 mar. 2022, a la(s) 07:10, Bálint Aradi <aradi at uni-bremen.de>
> escribió:
> >
> > Dear Ricardo,
> >
> > the electron dynamics with xTB is currently under code review, and would
> be merged to the main branch on GitHub within the next few days. It will be
> then automatically part of our spring release.
> >
> > If you want to try it earlier, check out the main branch in a few days,
> or  have a look directly a the active pull request at
> https://github.com/dftbplus/dftbplus/pull/850.
> >
> > Best regards,
> >
> > Bálint
> >
> >
> >> On 09.03.22 00:46, Ricardo Faccio via DFTB-Plus-User wrote:
> >> Dear all
> >> I successfully run a dftb+ calculation with xTB, scf and geometry
> optimization. Now I want to proceed with an electron dynamics calculations
> but it ends with the following error:
> >> #####
> >>    ERROR!
> >>    -> SCC calculations are currently required for dynamics
> >>    ERROR STOP
> >> ######
> >> The input file is copied below, that previously run succesfully with
> Hamiltonian = DFTB. Could it be that "ElectronDynamics" is not implemented
> in xTB?
> >> Thanks
> >> Ricardo
> >>        Geometry = GenFormat {
> >>           <<< "geom.out.gen"
> >>        }
> >>        Driver = ConjugateGradient {
> >>           MovedAtoms = 1:-1
> >>           MaxForceComponent = 1E-4
> >>           MaxSteps = 10000
> >>           OutputPrefix = "geom.out"
> >>        }
> >>        Hamiltonian = xTB { Method = "GFN1-xTB"
> >>           Scc = Yes
> >>           MaxSccIterations = 200
> >>           SccTolerance = 1e-6
> >>           KPointsAndWeights = SupercellFolding {
> >>           5 0 0
> >>           0 5 0
> >>           0 0 1
> >>           0 0 0
> >>        }
> >>        }
> >>        }
> >>        Options {}
> >>        ElectronDynamics = {
> >>             Steps = 20000
> >>             TimeStep [au] = 0.2
> >>             Perturbation = Kick {
> >>                 PolarizationDirection = all
> >>             }
> >>             FieldStrength [V/A] = 0.001
> >>        }
> >>        Analysis {
> >>           CalculateForces = Yes
> >>        }
> >>        ParserOptions {
> >>           ParserVersion = 10
> >>        }
> >> --
> >>
> -------------------------------------------------------------------------
> >>   Dr. Ricardo Faccio
> >>   Prof. Titular de Física (Full Prof.)
> >>   Mail: Área Física, DETEMA, Facultad de Química,
> >>   Universidad de la República
> >>        Av. Gral. Flores 2124, C.C. 1157
> >>        C.P. 11800, Montevideo, Uruguay.
> >>   E-mail:rfaccio at fq.edu.uy
> >>   Phone: (+598) 2924 9859
> >>          (+598) 2929 0648
> >>   Fax:   (+598) 2924 1906
> >>   Web:http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
> >> _______________________________________________
> >> 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/
> >
> > _______________________________________________
> > 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
> _______________________________________________
> 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. Carlos Raúl Lien-Medrano
Bremen Center for Computational Material Science
Technische Akademie Bremen
Universität Bremen
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20220309/fe5369be/attachment.htm>