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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
