[SIESTA-L] Posible SPAM: Re: [SIESTA-L] ??: Re: [SIESTA-L] Large forces in geometry optimization

can you show your output file?

[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

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

I think the reason is the small MaxSCFIterations 100 This is usually not enough to achieve the DM convergence of every CG step (check the energies of SCF cycles), that's why the forces are jumping from step to step. To improve it, you can use use pulay steps ~8. Also, not on topic of you

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

Hi Àµ ÁÖ I think some one has discussed this problem few months back. There are some parameters which can effect the forces on atoms and one of them is MeshCutoff which is 120 Ry in your case. I think u need to increase it and see what happens, the other parameter is Electronic te

[SIESTA-L] Large forces in geometry optimization

Hi,all. The forces seem to be too large and keep oscillating in my calculations with siesta. Sometimes the force will suddenly reach the force tolerance and the relaxation is completed. But in my experiences, the forces always become smaller and smaller and reach the convergence finally in othe