[Pw_forum] vc-relax problem when calculate lattice parameters

[mohnish pandey]

Dear Wang,
                   To the best of my knowledge there is not any other
way..But you can try increasing the smearing parameter.. This will help in
convergence but I dont know whether it will solve your problem or not...

On Thu, Sep 16, 2010 at 8:12 AM, Wang Di <didi5158 at gmail.com> wrote:

> Dear MOHNISH
>
> First, thank you very much for your advices. The initial crystal structure
> were referenced to the experimental value. Using the vc-relax calculation is
> to find the structure with minimum energy for Raman frequencies calculation.
> Beside the change of the initial lattice parameter and atom position, is
> there another means to solve the case such as changing some threshold value?
>
> Best regards
> Wang
>
>
> -----------------------------------------------------------------
> *Wang Di**
> The Crystal Lab,*
> *AnHui Institute of Optics and Fine Mechanics, ***
> *Chinese Academy of Sciences,**
> No350. , Shushanhu Road, Hefei, 230031, China**,
> E-mail: didi5158 @gmail.ocm** ,*
> -----------------------------------------------------------------
>
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-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
+919235721300
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