[QE-users] [SPAM] DFT-D plus vdW functional

[526587466 at qq.com]

Dear Developers,

For a WS2 bulk, is it possible and reasonable to calculate its electronic structure using the DFT-D(n) correction and vdW-df functional simultaneously? 

For example, could we use the following two parameters at the same time?  I found it can give a good result with experiment results (such as band gap) using them simultaneously. 

input_dft='vdw-df',
vdw_corr='grimme-d3',



Thanks.

Best regards,

Roc







-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210811/c3aa84d4/attachment.html>