[Pw_forum] K_POINTS, tpiba or crystal

[Paolo Giannozzi]

On Tuesday 30 December 2008 05:56, Paul M. Grant wrote:

>                b(1) = (  1.000000  0.000000  0.000000 )
>                b(2) = (  0.000000  1.000000  0.000000 )
>                b(3) = (  0.000000  0.000000  1.000000 )

these are the lattice vectors generating a simple cubic lattice

> Now, I want to input this grid to an nscf run via K_POINTS...is my grid
> "tpiba" or "crystal?"

in this particular case, it shouldn't matter, since the crystal and
cartesian axis are the same, and the length of crystal axis is 2pi/a .

Paolo
-- 
Paolo Giannozzi, Democritos and Udine University