My Community

Dear all,

is it possible to write in the OUTCAR or in some other output file the matrix elements of the Van der Waals part of the energy? I'm using IVDW = 10.

I'm looking for something like

VdW_{d_xy,d_xz} = <d_xy| VdW |d_xz>

or similar to the occupancies and eigenvectors that are printed when the Hubbard correction is used and LDAUPRINT = 1.

Thanks a lot in advance for your help.

Antonio

Is there any other way to decompose the Van der Waals contribution to the energy into single atomic contribution?

Any help is appreciated.

Thanks