Thanks a lot for your response.
I was reading the paper that you recommended to me and I notice that your U
and V values are positive.
I am practicing the DFT U + V in graphane (graphene -C- completely
hydrogenated - 4 atoms in the unit cell) with the objective to calculate U
and V values of carb
Hi QE experts,
I want to plot the phonon dispersion of Au. I successfully ran pw.x and
ph.x. (I am sharing the input files as follows). However, while running
q2r.x, I have found the error " nc already filled: wrong q grid or wrong
nr". Would you please see the inputs where I have made any mistake
Dear Robert,
Please have a look at this paper:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.103.045141
Yes, generally, one should also redo the vc-relax calculations using updated U
and V values using DFT+U+V. But if, for example, one wants to work with the
fixed geometry (e.g. the e
