[Pw_forum] Help me with the Band Structure Calculation

Gabriele Sclauzero sclauzer at sissa.it
Mon Feb 23 10:16:37 CET 2009


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 !
>      
>      
-- 


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