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
