[QE-users] DFT + U Occupation Matrix Control (OMC)

[Ponet Louis Maurice]

Dear Nabeel,

Currently the only method of having some control over the occupation matrix is by using the flag starting_ns_eigenvalue, together with mixing_fixed_ns. Different from VASP and ABINIT, this only gives you control over the eigenvalues, and the eigenvectors will be those take from the occupation matrix after the first iteration. Depending on what you are trying to do this might be enough. If you need control over the full matrix, I have a personal version where I implemented this, but haven’t gotten around to providing a PR on the official QE code repository. Let me know in case it would be useful to you.

Best,
Louis

—
PostDoc at THEOS, EPFL, Lausanne, Switzerland