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

[Bálint Aradi]

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/

-------------- 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/20220309/6824166a/attachment.sig>