On Dec 3, 2012, at 19:34 , Thomas Gruber wrote: > from cdiaghg : error # 868 > diagonalization (ZHEGV*) failed > > Can someone tell me why
almost invariably, non-positive overlap matrix. > and what I should do to get my representations? It may turn out not to be an easy task. Try the following: edit PH/ set_defaults_pw.f90, change the line isolve = 0 to isolve = 1 You may also need to add there a line max_cg_iter=20 and add variable max_cg_iter to line USE control_flags, ONLY: ... Recompile. No warranty: if the Davidson algorithm says that the overlap matrix is non-positive, it is usually true and it usually comes from less than optimal pseudopotentials. Sometimes a different diagonalization algorithm can go through 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