VASP 6.2.0: How to use DFTD4?

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thda0531
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VASP 6.2.0: How to use DFTD4?

#1 Post by thda0531 » Fri Feb 12, 2021 9:43 am

Hi VASP-forums followers,

due to the release-notes of VASP 6.2.0 on the download-page the semi-empirical
vDW correction DFTD4 was implemented.

I can't find any description about DFTD4 and its usage in the VASP-wiki.
Will the wiki be updated soon?
Can somebody give me some hints, please?

Thank you in advance.

martin.schlipf
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Re: VASP 6.2.0: How to use DFTD4?

#2 Post by martin.schlipf » Mon Feb 15, 2021 9:26 am

To use DFTD4 you need to download and compile the code from their website
https://github.com/dftd4/dftd4
Then you add a -DDFTD4 preprocessor option to your makefile.include and modify link and include path adding the path to your installation of DFTD4.

When that works you can activate it by setting IVDW = 13.

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