[QE-developers] CP-vdw_corr

[Paolo Giannozzi]

Version 5.4 is five years old and does not support DFT-D3, for sure. The
current version of CP yields an error if you try to use DFT-D3

Paolo

On Mon, Nov 1, 2021 at 8:39 AM 杨洋 <yy160720131 at 163.com> wrote:

> Dear Developers,
>
> I am a user of Quantum Espresso v5.4 ( QE5.4). Now I use the CPMD module
> of QE5.4 for dynamics simulation. I would like to ask a question. When
> adding the parameter of dispersion correction, the type given on the
> official website is DFT-D2, but in the actual operation process, add DFT
> -D3 can also be run, that is, "vdw_corr ='DFT-D3'". The question I want to
> ask is, if DFT-D3 dispersion correction is added, it can work normally. So
> how to read this line of parameters during operation? The attachment is one
> of the input files.
>
> Thank you very much and best wishes,
>
> Yang Ynag
>
>  North China Electric Power University.
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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