[Pw_forum] specifyint angle in monoclinic cell

[Paolo Giannozzi]

Jonas Baltrusaitis wrote:

> I am not sure hot to specify the angle in my monoclinic cell

from the documentation:

                    cosab = cosine of the angle between axis a and b

> Also, is there a way to utilize crystal symmetry as this is an 
> experimental structure and I know the space group of it

currently under development

> Lastly, is there a way to setup a compounds jobs where after 
> optimization band structure is run from the same input and 
> optimized coordinates are read?

not yet. You need to get the optimized coordinates from the
output and put them into a new input (this is why the new
coordinates are printed in a format that is compatible with
input format)

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