[Pw_forum] K points in scf calculation

Dimpy Sharma dimpy.sharma at tyndall.ie
Thu May 21 20:21:01 CEST 2009


Hi all,

I am doing some scf calculations in quantum espresso, actually what I want to know is about k-points . I mean when we are doing calculations for a crystal, can we use k point crystal instead of k point automatic? As from the manual of Quantum espresso, what I found is that k point crystal reads the  
k points in crystal coordinates, i.e in relative coordiantes of the reciprocal lattice lattice vectors while k point automatic generates list of k points. I could not follow this difference properly, can anyone please help me .

Thanks

Dimpy
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