[Pw_forum] Problem with Bi2Se3 SCF converge

[WF]

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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>

-
Regards

-----------------------------------------------------------
F, Wu
College of Chemistry and Molecular Engineering
Peking University
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