Dear Jhon, In that case, how about trying 1.0D-8 or 1.0D-10?
Cheers, Lex Kemper Department of Physics and QTP University of Florida Jhon W. Gonz?lez wrote: > Thaks, but I have tried several configurations including: > > * mixing_mode = 'local-TF' and 'plain' > * conv_thr = 1.0D-7, 1.0D-6, 1.0D-5, 1.0D-4, 1.0D-3, 1.0D-2, 1.0D-1 > and always get the same warning "SCF correction compared to forces is too > large, reduce conv_thr" > > > > Jhon W. Gonz?lez > > Universidad T?cnica Federico Santa Mar?a > Fono (56) (32) 2654623 Fax (56) (32) 2797656 > Casilla 110-VALPARAISO > Avenida Espa?a 1680 > 239-0123 VALPARAISO > CHILE > > for QE forum: http://www.democritos.it/mailman/listinfo/pw_forum > > > ----- Mensaje original ---- > De: Lorenzo Paulatto <paulatto at sissa.it> > Para: PWSCF Forum <pw_forum at pwscf.org> > Enviado: s?bado, 30 de mayo, 2009 6:29:56 > Asunto: Re: [Pw_forum] SCF correction problem in relaxation > > > Dear John, > it means that your convergence threshold is too big: >> conv_thr = 1.0D-5 , > it is at least 10 and at most 10 thousand times larger than an acceptable > convergence threshiold. Either increase it or increase the upscale > parameter. > > regards > > P.S. you could also try and search the mailing list archive: > <http://www.google.es/search?q=pw_forum+%22SCF+correction+compared+to+forces+is+too+large%22+site%3Ademocritos.it&btnG=Cerca> > please note that the same question has been asked and answered no more > than 7 days ago. >
