Dear Natalia, I'm not aware of an automated way, but you can rotate the projections in the basis you want, provided you have a matrix defining the basis transformation and the full projection matrix (squared moduli are commonly written in output). The latter matrix is written by projwfc.x in outdir, the file is named atomic_proj.xml. For each atomic state phi_i, you will find the projections <psi_nk|phi_i> for all n in the field "ATMWFC.i". Then you can conveniently find eigenvalues and kp-weights in the same xml file to reconstruct the PDOS. HTH, Guido
Il 02/12/2012 10:52 AM, Natalia Pavlenko ha scritto: > Dear users, > > is it possible to calculate the projected orbital density of states in a > rotated local basis > that is obtained by a rotation of the basis axes defined by ibrav? > > Thanks, N.Pavlenko > > Dr. Natalia Pavlenko > Institute of Physics, University of Augsburg > Germany > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
