[Pw_forum] question about bands calculation

[lan haiping]

Dear Luke,
thanks for your reply. my structure is anatase titania.
Actually, i set the k-point paths according to high symmetry lines such as
\Gamma[0,0,0] to Z [0,0,0.5] , Z to Q[0,0.5,0.5]  etc.
Is it right ?

Regards,
hai-ping


On 10/22/06, lukethulin at netscape.net <lukethulin at netscape.net> wrote:
>
>  Hai-ping,
>
> I don't think you're going about a band structure calculation correctly.
> The scf calculation should only use automatic k-point selection of (4,4,4)
> or something like that.  The following nscf calculation needs you to input
> k-paths along high symmetry lines that vary by crystal structure.  What form
> of titania are you modeling, anatase, rutile?
>
> Luke
>
> ----- Original Message -----
> *From:* lan haiping <lanhaiping at gmail.com>
> *To:* pw_forum <pw_forum at pwscf.org>
> *Sent:* Saturday, October 21, 2006 2:31 PM
> *Subject:* [Pw_forum] question about bands calculation
>
>
> Hi!
>
>   i have a question about bands calculation .
>  Just after finished a '*scf*' calculation for tio2, i performed a
> series (about 5)  '*nscf*' calculations with  different k-grid paths.
> Except k-grid path, all settings are the same for these series ' nscf '
> calculation.
> In some nscf-output,  the values of "Highest occupied level and lowest
> unoccuped level"  are  found. But  these values are not found in the other
> nscf-output . I donot know what the reasons are related to . Morever, i also
> came to a calculation failed with complains "Too many eigenvalues are not
> converged".
>
> Regards,
> hai-ping
>
>
>
>
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