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Questions on optB88-vdW corrections
Date: 2023/04/21 12:17
Name: Xinlu Li   <>

I have been following the OpenMX manual and have successfully run some calculations with the standard GGA functional. However, I am now interested in using the optB88-vdW functional to better account for van der Waals interactions in my system.

Specifically, I am wondering if you could provide guidance on the following questions:

What changes do I need to make to the input file to use the optB88-vdW functional in OpenMX?
Are there any specific parameters or settings that I should be aware of when using this functional?
Are there any known issues or limitations when using the optB88-vdW functional in OpenMX?
I would greatly appreciate any guidance or advice you could provide on these questions. Thank you for your time and expertise.
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Re: Questions on optB88-vdW corrections ( No.1 )
Date: 2023/05/18 08:18
Name: T. Ozaki


The OpenMX Ver. 3.9 does not support the optB88-vdW functional.



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