[Pw_forum] Help me with the Band Structure Calculation

[lan haiping]

Hi , Gabriele,
Thanks for this emphasis.
I do wonder about any tricks to treat  DOS or
other nscf calculations with explicit kpoints set.
In fact , my previous works of nscf calculations on  DOS ,charge density and
electrostaic potential et al  were adopted  MP grids.

Regards,

On Mon, Feb 23, 2009 at 5:16 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
> lan haiping wrote:
> > Hi,  the weights of kpoints can be set to any value as decribed in the
> Doc.
>
> You're right, but for this type of calculation only. Please be careful
> that's not the case
> in nscf calculations that will be used for DOS like calculations, for
> instance (maybe
> that's obvious, but I just wanted to point it out).
>
> Regards,
>
> GS
>
> >
> > On Mon, Feb 23, 2009 at 3:21 PM, yccheng.nju <yccheng.nju at gmail.com
> > <mailto:yccheng.nju at gmail.com>> wrote:
> >
> >     You should set all number to "1" in the fourth column in kpoints.
> >     You have 311 K points, why you just give 5 in the input file. The
> >     error message have told you what your problem is !
> >
> >
> --
>
>
> o ------------------------------------------------ o
> | Gabriele Sclauzero, PhD Student                  |
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> | email: sclauzer at sissa.it                         |
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-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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