[Pw_forum] k point selection

[Luke Thulin]

Eyvaz and Stefano,

Thank you very much for the instruction on k point sampling,  I'll look 
into getting a copy of the Monkhorst Pack paper.  One more quick issue:  
To save on computation time, does the automatic k point sampling for the 
scf calculation determine by itself which points comprise the 
irriducible brillouin zone?  Or is it at least general practice to reuse 
the scf calculation results among different nscf calculations along 
different k paths?  Sorry if this question has been asked, but I seem to 
be incompentent when it comes to searching the archives.

Thanks,
Luke

eyvaz_isaev at yahoo.com wrote:

>Hi,
>
>  
>
>>Therefore, I'm currently staying with automatic 
>>generation.  
>>    
>>
>This one you have to use for SCF-calculations. 
>
>  
>
>>To do band structure plots, is it necessary to
>>    
>>
>choose > the  same number of k points for both the scf
>and 
>  
>
>>nscf  calculations, or can less be used for the scf?
>>    
>>
>You can use the same set of k-points (you should
>extract them from scf_output_file) them manually , but
>the result  would be very ugly. You will not be able
>to plot because k-points  are not aligned along high
>symmetry directions. 
>
>So, the answer is "No". You have to generate k-points
>along a given directions and then calculate band
>energies for these k-points  
> 
>  
>
>>If I try to enter a list of k points manually so
>>that I can choose my 
>>path, how do you determine the weights?
>>    
>>
>Put them as 1.0, they are not used for band structure
>calculations. 
>
>Actually, I am going to redraw a small set of programs
> to get band structure (using Gnuplot) for cubic and
>hexagonal lattices, at least. Hopefully it would be
>useful for beginners.
>
>Bests,
>Eyvaz.
>
>
>
>
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