Dear David, the projwfc.x postprocessing code computes the so-called "Lowdin charges" (at the end of the output), maybe that's something similar to what you want.
GS Il giorno 01/dic/2010, alle ore 01.03, David Grifith ha scritto: > Dear All > > > I am trying to calculate the point charge and the point spin density on each > atom of a unit cell, certainly "WITHOUT" considering a 3D vector which is > necessary as described in INPUT_PP guide file. Calculating the point charges > and spins is customary in any quantum chemistry packages and one can find > such data at the end of their output files. Is it possible to calculate by > PWScf ? I appreciate your help and comment in advance. Best Wishes > > > > Sincerely Yours > David G. > JCU > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101201/38c9333b/attachment.htm
