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["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

The behaviour you describe with HGH pseudopotentials is quite uncommon except for the fact they are hard. Paul Boulanger noticed that you use todfe=1e-5. This might be the source of all your problem both with HGH and your relaxation.  Try to use something largely more converged. (toldff 1e-6 for instance for your relaxation).

Strfact is a simple factor that allows using strains as forces in the relaxation process. Consider that this changes your strain to forces applying on the "walls" of your cell. The overall effect is simple:  the bigger is this factor the more strain will be optimized. 

regards

PMA

On 6/11/07, xd0533@163.com <xd0533@163.com> wrote:

dear PMA;
I tried HGH pseudopotentials.Its ecut is very high.For different ecut(I choose ecut from 60 to 100),the total energy is in big difference(2eV).The total energy is changeable all the time.It is hard to converge in ecut.Higher ecut,more time.So,I give up  HGH pseudopotentials.
I saw  the parameter strfact.But its explaination is simple.I don't understand it.Can you show me how to settle  the parameter?Thank you!
Best wishes!
xiang

-- 
Pierre-Matthieu Anglade