convergence

Asked by Maria on 2019-01-29

Dear all,

I am calculating a polarized spin system but there is still a lot of time. What are the parameters in siesta that can be played on which for the calculation converges very quickly?

Question information

Language:
English Edit question
Status:
Solved
For:
Siesta Edit question
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Solved by:
Nick Papior
Solved:
2019-02-11
Last query:
2019-02-11
Last reply:
2019-02-11
Nick Papior (nickpapior) said : #1

The mixing parameters are important, and probably you can start with converging for fewer k-points, then once converged increase for more k-points.

Maria (maria11) said : #2

Dear Prof. Nick,

Thank you very much for your reply. Which type of mixing parameters are good for CG method of calculation ??
Thank you in advance.

Best Nick Papior (nickpapior) said : #3

There are no good default values. You have to try out your-self and find the most optimal for your system of interest.

Maria (maria11) said : #4

Thanks Nick Papior, that solved my question.