Hi Paolo, I added the lines you listed to matdyn.f90 and it works perfectly.
Thanks for the quick bug fix! Derek ################################ Derek Stewart, Ph. D. Senior Research Associate http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856 On Oct 10, 2012, at 16:21 , Derek Stewart wrote: > It looks like matdyn will only add in the LO-TO splitting to > the Gamma point if you specify the Gamma point as q=0,0,0. try to replace line 474 of matdyn.f90: IF (q(1,n)==0.d0 .AND. q(2,n)==0.d0 .AND. q(3,n)==0.d0) THEN with something like qhat(1) = q(1,n)*at(1,1)+q(2,n)*at(2,1)+q(3,n)*at(3,1) qhat(2) = q(1,n)*at(1,2)+q(2,n)*at(2,2)+q(3,n)*at(3,2) qhat(3) = q(1,n)*at(1,3)+q(2,n)*at(2,3)+q(3,n)*at(3,3) IF ( ABS( qhat(1) - NINT (qhat(1) ) ) <= eps .AND. & ABS( qhat(2) - NINT (qhat(2) ) ) <= eps .AND. & ABS( qhat(3) - NINT (qhat(3) ) ) <= eps ) THEN No warranty. Please report if it works. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222