[Pw_forum] Body Centered Tetragonal

[Paolo Giannozzi]

vtmtrinh at caltech.edu wrote:

> The Cartesian coordinates that I have are generated from a
> different set of primitive vectors:

you can supply your choice of primitive vectors to QE using
ibrav=0 and the CELL_PARAMETERS card, as explained in the
documentation.

You could also modify flib/latgen.f90 so that it generates the
primitive vectors you like, but I don't think it is a good idea

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy