[Pw_forum] k point selection

Eyvaz Isaev eyvaz_isaev at yahoo.com
Tue Jun 13 18:26:50 CEST 2006


> 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
> 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

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.


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