On Oct 9, 2012, at 14:31 , Giuseppe Mattioli wrote: > Error in routine mix_rho (1): > negative dr2
this is something that occasionally happens with PAW, for unclear reasons. "dr2" is a quantity that should always be positive, but with PAW sometimes it isn't. Try this: in PW/src/scf_mod.f90, replace line 600 IF (okpaw) rho_ddot = rho_ddot + paw_ddot(rho1%bec, rho2%bec) with IF (okpaw) rho_ddot = rho_ddot + ABS ( paw_ddot(rho1%bec, rho2%bec) ) No warranty ... 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
