Tips for a Large Optic Calculation

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Joined: Tue Jun 02, 2020 10:43 pm

Tips for a Large Optic Calculation

Post by mjwaters » Tue Jun 02, 2020 11:01 pm

Hi all,

I've been asked to calculate 15 of the non-linear optical response functions for a large unitcell. I've done all the prerequisite steps. Now I have a 67 GB WFK file and am wondering what the best approach is to using optic. The documentation doesn't seem to indicate if optic is parallel or not. If optic is parallel, are there best practices for how I distribute cores and nodes? Is there a parallelism setting I should try?

I'm new to Abinit and am mostly a QE and VASP user.


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