Hi I think that charge density of SiO2 in not correct. I address a pdf file link by name: Topological Analysis of Electron Density in below that it help to you. I purpose that you work with Critic2 software that it is a powerful software in obtaining of topology of charge density that it is found in below site: http://www.chem.gla.ac.uk/~louis/xdworkshop/workshop/documentation/jyvaskla_4.pdf http://gatsby.ucmerced.edu/downloads/
On 2/18/14, Igor . <[email protected]> wrote: > Hi siesta users,I work with x-ray diffraction in crystals, with the > diffraction data I can generate electron density maps using the technique of > MEM (maximum entropy method), I would like to do some tests and compare > electronic densities generated by MEM and DFT by Utility rho2xsf.I have > chosen a simple material and calculated the electron densities by two > methods. I did it with several materials. The figures of bulk SiO2 and also > the fdf are attached. I used the pseudopotential on the site.I realized that > the electron density generated by DFT have lower values compared to the > isosurface generated by the MEM.What are the reasons for the two results > being different ? The DFT gives the electronic density for the ground state, > how different is the electronic density at room temperature in comparison to > the one ?What can I do to have something more reliable? > > > Best regards -- Esmaeil Abdoli Nashaljei, PhD of Solid state physics, Kashan, IRAN http://www.ssphysics.co.nr/
