About EDIFFG, energy or force?

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lgxyz
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Joined: Tue Sep 07, 2010 1:52 pm

About EDIFFG, energy or force?

Post by lgxyz »

hi, everyone, when setting the ionic convergence in the ionic relaxation, energy or force, which one should we better choose?
Sometines, when the energy is converged the force is still 0.09 eV/ang or more.
And EDIFFG=-0.01 is accepted considering force as convergence.
Can you give me some suggestions? Thank you so much!
graeme
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Re: About EDIFFG, energy or force?

Post by graeme »

Use the force, Luke. 0.01-0.05 eV/Ang is reasonably well converged; 0.001 is pretty much the best you can do.
lgxyz
Posts: 51
Joined: Tue Sep 07, 2010 1:52 pm

Re: About EDIFFG, energy or force?

Post by lgxyz »

[quote="graeme"]Use the force, Luke. 0.01-0.05 eV/Ang is reasonably well converged; 0.001 is pretty much the best you can do.[/quote]

Thanks, graeme! You mean in the ionic relaxations the force between 0.01-0.05 eV/Ang is well converged, right? And I remember in the past posters you suggested the force of 0.01 eV/Ang in the NEB caculations. Can the force be larger than 0.01 eV/Ang, such as 0.02-0.05 eV/Ang? In some cases, you know, the convergence is so difficult. Many many many thanks!
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