[Wien] Energy converged but charge not converging for charged supercell

[Peter Blaha]

You always complain that the calculations are not converging, but 
actually, it is not that bad. You have 4 zeros in :dis

Are the forces converging ?

More important: Have you relaxed the structure ? Is the EFG converging 
to an accuracy you need.

As Laurence mentioned before: rkmax=4 is nonsense, 5.5 is a rather crude 
minimal value.


On 6/6/20 11:50 PM, Ashwani Kumar wrote:
> hi.
> SCF for charged supercell (added 1 electron in case.in2 & 1.0 in
> case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy
> convergence but non convergence of charge distance. For rkmax 4.0 ,
> both :ENE and :DIS converged. :ENE and :DIS outputs are attached for
> your reference. please see 'super.scf" as the latest SCF in the file.
> what could be the reason for non convergence of :DIS parameter and how
> can i make it to converge.
> 
> -A. kumar
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------