Dear all: I am playing with the examples for LDA+U. I think that understand that the eigenvalues and eigenvectors refer to the occupation matrix, which is calculated from the projections onto the proper states of the atom for which U correction is to be applied. However, there are two issues which are confusing to me:
1) If I diagonalize occupation matrix externally to QE, I do get the same eigenvalues, but quite different eigenvectors, beyond numerical errors, I think. Could anybody explain to my why does this happen? 2) Suppose that I need to use the ?starting_ns_eigenvalue? option to correct unreallistic occupations. For that, I have a look at the eigenvalues of the occupation matrix at convergence. However, since the occupation matrix changes during the calculation (because the d states, say, may mix together), the eigenvectors also do. It means that, despite I may know which occupation is unphysical at convergence, I cannot know what was the corresponding eigenvalue at the first iteration. Am I right? If so, how can I apply ?starting_ns_eigenvalue? correctly? Thanks in advance. Juanjo Juan J. Mel?ndez Associate Professor Department of Physics ? University of Extremadura Avda. de Elvas, s/n 06006 Badajoz (Spain) Phone: +34 924 28 96 55 Fax: +34 924 28 96 51 Email: melendez at unex.es Web: http://materiales.unex.es/miembros/personal/jj-melendez/Index.html --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140522/ed709af5/attachment.html
