[Pw_forum] Problem with Bi2Se3 SCF converge

[mohnish pandey]

Dear Wu !

Can you please paste your complete input file so that we can take a look and
may be able to tell where is the problem.

On Sat, Sep 3, 2011 at 6:36 AM, WF <windbellklbh at gmail.com> wrote:

> Dear Mohnish:
>        Thanks for our advices. I tried beta = 0.1 and 0.2, and those
> message is postponed to 100+ iteration, but the convergence still cannot be
> achieved.
>
>
> On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
> >  Try reducing "beta"
>
> >On Wed, Aug 31, 2011 at 8:07 AM, WF <windbellklbh at gmail.com> wrote:
>
> > Hello everyone,****
> >
> >          I am doing calculation of Bi2Se3 with vdW-DF functional, but
> > it really hard to converge. After several iterations it keeps to
> > prompt things
> > like:****
> >
> > ** **
> >
> >      iteration # 58     ecut=    60.00 Ry     beta=0.70****
> >
> >      CG style diagonalization****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  1 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >      c_bands:  2 eigenvalues not converged****
> >
> >          ****
> >
> > and will not converge in 1000 iteration.****
> >
> > ** **
> >
> >          But the calculation of LDA and PBE can converge, however. All
> > pseudo-potential is generated by ld1.x with same parameters except
> > functional.****
> >
> > ** **
> >
> >          I have tried to change some parameter in SCF but it doesn?t
> > seem to be helpful. Is there any suggestion for this problem?****
> >
> > ** **
> >
> >          Thanks.****
> >
> > ** **
> >
> > F,Wu****
> >
> > ** **
> >
> > _______________________________________________
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> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
> -
> Regards
>
> -----------------------------------------------------------
> F, Wu
> College of Chemistry and Molecular Engineering
> Peking University
> ----------------------------------------------------------
>
>
>
>
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
BTech-Mtech, IIT Kanpur
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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