[QE-users] The difference between DFT-D and DFT-D2 in QE package

[mohammad maymoun]

I am working on decorating 2D materials (carbon based) with halogen atoms.
I have readed several papers on decorating 2D materials which include van
der Waals correction, some of these papers used DFT-D and others used
DFT-D2. But when I looked into the QE package I found that 'grimme-d2',
'Grimme-D2', 'DFT-D', 'dft-d' means the same thing.
I am wondering if this is correct or there is  a misunderstanding of mine.
Please correct me if I am wrong.
I also have another question: there are several  van der Waals corrections
available in the QE package including semi empirical and functional. In the
absence of experimental data it is difficult to select the compatible van
der Waals correction for our material. Because these methods give different
formation energy, cell parameters, band gap,.....
could you please give me advice in this regard.

--
*Best regards,*

*Mohammad Maymoun*
********************************

*PhD Student*
*Laboratoire des sciences des Matériaux, des Milieux et de la Modélisation
(LS3M)*

*Faculté Polydisciplinaire de Khouribga*

*Université Sultan Moulay Slimane*
*Béni Mellal , Maroc*
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