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
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users