How to set the weight of coordinates in K-file

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dyc_2008 · #1 Post by **dyc_2008** » Thu Sep 30, 2010 1:33 am

dear all:
I found it's very difficult to decide the weight of coordinates 。
Could someone tell me how？

thanks

forsdan · #2 Post by **forsdan** » Thu Sep 30, 2010 10:05 pm

There is no need for you to specify the weights by yourself. If you use the automatic generated k-point meshes (please see http://cms.mpi.univie.ac.at/vasp/vasp/A ... ation.html ), VASP will determine the weights for you.

If you by some reasons want to determine weights by yourself anyway, I suggest you to look into some basic symmetry analysis. Irreducible k-point meshes are addressed in many DFT books.

Cheers,
/Dan

dyc_2008 · #3 Post by **dyc_2008** » Fri Oct 08, 2010 3:59 am

dear forsdan :
thank you very much . 谢谢