I am calculating charge density for simple case O2 molecule(oxygen), I obtained 2-D contour for charge density of o2 molecule.In post processing of o2 molecule, "o2 charge " file, was created , I do not know what is the content of "o2 charge" file? what are the variables ? As a matter of fact in "o2charge" file there are many numbers by 5 columns any many rows. I want to find the position of maximum charge density in o2 molecule. I do not know how can I do that? ( there is similar problem for post processing in "example 05" in PWSCF and there is charge density for " si charge" file). Any help will be appreciated.
Best, Farid -- Farid Taherkhani PhD Student of Physical Chemistry Department of Chemistry Sharif University of Technology Tehran, Iran Tel: +989359464596 http://mehr.sharif.edu/~taherkhani/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101119/0d6f01c7/attachment.htm
