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

[Ricardo Faccio]

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
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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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