[DFTB-Plus-User] poisson solver with or without GreensFunction

[Theodoros Leontiou]

Dear Ben, 

Thanks for your explanation. It seems the ElectrostaticPotential options
in analysis is what I need. (I missed this point in the 18.2 manual !). 

Best 

Theodoros

On 2018-11-09 12:47, Ben Hourahine wrote:

> Hello Theodoros, 
> 
> Your boundary conditions are not open, so while you could use the Green's function solver, this is not mandatory as there are no semi-infinite contacts. Instead, conventional eigensolution can be used. it is also possible to directly output the electrostatic potential without using the Poisson solver for code versions from 18.2 onwards. For non-open boundary calculations the ElectrostaticPotential options in analysis canbe used with regular gamma functional electrostatics. This is probably faster than using the Poisson solver.
> 
> Regards
> 
> Ben
> 
> On 09/11/18 06:58, Theodoros Leontiou wrote: 
> 
>> Dear dftb+ experts, 
>> 
>> I am interested in calculating the electrostatic potential of a system. I have successfully done so using the Electrostatics = Poisson  option of your negf version 
>> 
>> without specifying any device (at least I get some potential which I plot and makes sense). However, I have not used any other option for the eigensolver i.e no Eigensolver = GreensFunction. 
>> 
>> How necessary is this ? 
>> 
>> Best 
>> 
>> Theodoros
>> 
>> _______________________________________________
>> 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. B. Hourahine, SUPA, Department of Physics,
> University of Strathclyde, John Anderson Building,
> 107 Rottenrow, Glasgow G4 0NG, UK.
> +44 141 548 2325, benjamin.hourahine at strath.ac.uk
> 
> 2013/4 THE Awards Entrepreneurial University of the Year
> 2012/13 THE Awards UK University of the Year
> 
> The University of Strathclyde is a charitable body,
> registered in Scotland, number SC015263
> 
> _______________________________________________
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20181109/d4ba96ad/attachment-0001.html>