[DFTB-Plus-User] large-scale calculations

[khalfoun hafid]

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 .

ThanksHafid
 

    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

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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