[SIESTA-L] 回复： Re: [SIESTA-L] Large forces in geometry optimization

Thanks. I had made some tests before. I am sure that 120 Ryd is well enough for the total energy to be converged. But I did not consider the convergence of the forces. I would check it. --- Gul Rahman <[EMAIL PROTECTED]>写道: > > > Hi 赖 林 > > I think some one has discussed this proble

[SIESTA-L] 回复： Re: [SIESTA-L] Large forces in geometry optimization

Thank you for your suggestion. I am sure that the SCF is converged with the default criterion(1.0e-4) in each CG steps. Do you mean that I need to raise the criterion of the DM.Tolerance and DM.EnergyTolerance? I will try to increase Pulay histroy. I have used orderN method in some other syst