[Pw_forum] cell_dofree = volume not yet implemented

[Paolo Giannozzi]

lzh-ming wrote:

> In the file  INPUT_PW.html in the directory Doc,
> the annotation for cell_dofree says
> 'CHARACTER','volume  = the cell is simply rescaled, without changing the 
> shape'.
> So this is right what I want. But I got the problem.  
> And how can I do if I want to relax the crystal for that purpose?

either you implement it or you do it the good old way,
by calculating the energy-vs-volume curve at different
volumes

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