[DFTB-Plus-User] large-scale calculations

[Ben Hourahine]

Hello Hafid,

unless there is something special about the electronic structure of your
system. then the ELPA solver is probably the best choice for around 1E3
- 1E4 atoms. This will requires a binary compiled with MPI parallelism
and both the ELSI and scalapack libraries.

Regards

Ben

On 07/04/2020 15:19, khalfoun hafid via DFTB-Plus-User wrote:
> Dear Ben ,
> I would like to calculate band structure of carbon-based structure and
> plot de the DOS . 
> By large-scale , I mean structures with great number of atoms ( .i.e.
> about thousands of atoms )
>
> I have MPI in my computational resourses .
>
> /Thanks/
> /Hafid
> /
>
>
> Le mardi 7 avril 2020 à 16:03:15 UTC+2, Ben Hourahine via
> DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> a écrit :
>
>
> Hello Hafid,
>
> Can you supply some more information (and what do you mean by
> large-scale?):
>
> 1) What are your computational resources (serial/shared memory or MPI
> parallel)?
>
> 2) Do you have a GPU?
>
> 3) Is your system suitable for low order scaling parallel solvers
> (HOMO-LUMO gap or low spatial dimension)?
>
> Regards
>
> Ben
>
> On 07/04/2020 09:45, khalfoun hafid via DFTB-Plus-User wrote:
> > Dear Users
> > Which solver is suitable for large-scale calculations ?
> >
> > thanks
> >
> > Hafid
>
>
> -- 
>         Dr.  B.  Hourahine,  Senior  lecturer
>             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
> <mailto:benjamin.hourahine at strath.ac.uk>
>
> The  Department is  a partner  in SUPA,  the Scottish
>             Universities Physics Alliance
>
> The University  of Strathclyde  is a  charitable body,
>       registered in Scotland, number SC015263
>
>
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-- 
        Dr.  B.  Hourahine,  Senior  lecturer
            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

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263

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