Convergence study,  [SOLVED]

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Gustavo Moneqz
Posts: 4
Joined: Tue Apr 02, 2019 3:46 am

Convergence study,

Post by Gustavo Moneqz » Tue Apr 02, 2019 3:59 am

Hello everyone, I'm new here and I have a doubt about convergence studies.
I'm doing the tutorials, right now im on the third, i would like to know how to do the ecut convergence study.
I mean, is exactly like the one showed in tutorial II? (just with some different parameters to refer about Si instead of H, and just making the input file like an isolated Si molecule?).
Should I do a K-point convergence study first?
Thank you so much.

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Convergence study,  [SOLVED]

Post by ebousquet » Tue Apr 02, 2019 4:56 pm

Dear Gustavo,
Convergence with ecut or k-point can done in the order you want.
Yes the tuto is OK, the idea is that you have to test how the property you want to calculate converge with ecut or kpoints.
Looking at the total energy is fine but it is better to test the property you are looking for like the structure if you need the structure, phonons if for phonons, etc, such that you can control the property up to a given required precision.
Best wishes,
Eric

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