Thank you Eduardo Menendez Proupin Sir.. i have fixed it with meaningful results with your help. thanks once again to you and all pw users.
On Thu, Mar 22, 2012 at 7:19 PM, Eduardo Ariel Menendez Proupin < eariel99 at gmail.com> wrote: > Relax again from the last structure and you should get smaller residual > stress. Otherwise, increase the cutoffs. > Please, read this > > http://www.quantum-espresso.org/wiki/index.php/Methodological_Background#Stress > > Stress smaller than 10 kbar in a solid generally have little effect. > > Eduardo Menendez Proupin > Departamento de Qu?mica Fisica Aplicada > Facultad de Ciencias > Universidad Aut?noma de Madrid > 28049 Madrid, Spain > Phone: +34 91 497 6706 > > > > ---------- Mensaje reenviado ---------- > From: bramha pandey <pandey.bramha at gmail.com> > To: PWSCF Forum <pw_forum at pwscf.org> > Cc: > Date: Thu, 22 Mar 2012 19:08:56 +0530 > Subject: [Pw_forum] Small value of stress at equilibrium (T=0,P=0) > > Dear all, > I am using AlN with zincblede structure using USPP (PBE xc). > After completing convergence test of ecut and k-point, i calculated the > equilibrium lattice constant(at T=0, P=0). > But i wondered if i put this equilibrium lattice constant in calculation i > got, small value of stress(-7.36kbar). > i know this is Pulay stress and think it may be zero (may be i am wrong if > so please correct me) at equilibrium but here it is not the case. > i want to know whether this will affect the other property like bulk > modulus, lattice constant calculation etc at different pressure and > temperature. > How can i fix it. > Your valuable comment is highly aappriciable. > > -- > Thanks and Regards > Bramha Prasad Pandey > GLA University, Mathura. > INDIA. > > -- > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120322/ad4c1bdd/attachment.htm
