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. -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/ _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
