[QE-developers] CP-vdw_corr

[杨洋]

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.


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20211031/886f2097/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ABX3_CP01.in
Type: application/octet-stream
Size: 17352 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20211031/886f2097/attachment.obj>