[Pw_forum] convergence problem

Eyvaz Isaev eyvaz_isaev at yahoo.com
Sat Nov 15 14:04:14 CET 2008

Dear Asa,

I think you can trust these results. Please have a look at Troubleshooting in User's Guide: "warning : N eigenvectors not converged ..."

We appreciate if you will specify your affiliation.


Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

--- On Sat, 11/15/08, asa aravindh <asaaravindh at yahoo.co.in> wrote:

> From: asa aravindh <asaaravindh at yahoo.co.in>
> Subject: [Pw_forum] convergence problem
> To: pw_forum at pwscf.org
> Date: Saturday, November 15, 2008, 9:26 AM
> Dear all..
> I was trying to do scf and nscf calculations on ZnO
> nanowires using pwscf
> scf has run successfully, while nscf shows this warning in
> between..
>  Band Structure Calculation
>      CG style diagonalization
>      c_bands:  2 eigenvalues not converged
> .....................................
> but the code works even after this and finishes the nscf
> run. After looking into the forum I got the impression that
> this might be due to the algorithm "david", which
> I was using .So I changed to "CG" . Again the same
> situation is repeating. 
> My question is whether my results will be accurate if this
> warnig persists??
> If I do further calculations like transport taking this scf
> and nscf outputs how far my calculations will be reliable??
> can anybody please help me in this regard...........
> Thanks in advance
> asa
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