DFT+vdWsurf implementation

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DFT+vdWsurf implementation

Postby agtonner » Fri Dec 22, 2017 1:22 pm

I have seen some references to the DFT+vdWsurf being implemented in VASP e.g. doi:10.1021/jp309943k.

I could not find any referece in the manual though, so is it implemented in the official version?

I would be thankful for any clarification.

Best regards.
JNL
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Re: DFT+vdWsurf implementation

Postby agtonner » Fri Jan 05, 2018 6:02 pm

By looking in the source code I found the option LTSSURF=True to be used with IVDW=2.

We want to publish results generated with this functional. Can someone verify that this is the right way to use it in VASP?

Thank you
JNL
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Re: DFT+vdWsurf implementation

Postby admin » Fri Jan 12, 2018 1:08 pm

Yes, by switching on LTSSURF=.TRUE. and IVDW=2/20 surface parameters are used for transition metals
(according to Ruiz et al., PRB 93(2016)035118).
Parameters of other elements remain the same as in standard TS method.
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