[Pw_forum] Crash in routine set_sym_bl

[Paolo Giannozzi]

On Fri, 2015-02-13 at 16:38 +0100, Sergi Vela wrote:

> Do you mean: "a*sqrt(3)/2" instead of "2a/sqrt(3)", right?

yes

> I always calculate the axes this way (triclinic cell's vectors), using
> my own fortran code (this is probably the error, do I need to fix the
> number of decimals that appear, right?):

you need to print axis that have the correct symmetries within at least
6 decimals, more likely 7 or 8. 

Paolo


-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222