Natalie Holzwarth suggestion in these situations is to comment out line 600
! IF (okpaw) rho_ddot = rho_ddot + paw_ddot(rho1%bec, rho2%bec) I dont particularly like it because that error should not occur and i believe it signals some underlying problem with the pseudopotential but she says this works for her. stefano On 10/10/2012 04:37 PM, Paolo Giannozzi wrote: > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
