Hi Kayahan, > I would like to write a script in order to manipulate cube files that are > output in quantum espresso.
Check out this program: http://gatsby.ucmerced.edu/wiki/Critic2 . You can do complex arithmetic computations using cubes with it easily. > However, although I find general information about how cube files > are ordered,(http://paulbourke.net/dataformats/cube/), but there is > not much information about the unit of electron charges on each grid > point for volumetric density. Normally, when I sum all the charge > density values on grid points in a loop, multiply with volume and > divide by number of grid points I should have the total number of > electrons in the system, but it is not working out for me. I just tried it with the SVN version of espresso on Si and it worked just fine. Can you please provide more details? > I would be happy if someone provide some information or > documentation which tells how to correctly integrate over volumetric > density in cube files to find total number of electrons. Essentially, what you did is what it is, as far as I understand it. Sum all values, times the volume divided by the number of points. Best, A. --- Dr. Alberto Otero de la Roza National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta T6G 2M9, Canada _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
