[Pw_forum] Problem with Bi2Se3 SCF converge

[mohnish pandey]

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****
>
> ** **
>
> -----------------------------------------------------------****
>
> 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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