Dear QE Users I want to know how to calculate U based on linear response <http://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.035105>, but I am having trouble understanding what occupation values to use from a calculation for a response matrix.
I have fallowed the tutorials http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Handson_ldau.pdf and http://hjklol.mit.edu/content/calculating-hubbard-u Do I use the Trace of the d-electron occupation matrix (like in the first link) or am I to use sum of all the elements of the matrix (like in the second link)? Secondly when calculating U, if the atoms that require a U are not very close to each other, can you get away with not calculating the off-diagonal response matrix elements and just invert the diagonal response matrix elements directly? I am using QE 5.1. Thanks for any help ---------------------------------------------------------------------------------------------------------------- Joshua D. Davis Graduate Assistant Department of Chemistry Michigan State University East Lansing, MI 48824 -----------------------------------------------------------------------------------------------------------------
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