[SIESTA-L] Posible SPAM: Re: [SIESTA-L] XCrysden and Denchar Output

Check this page. http://www.xcrysden.org/doc/density.html If that menu item is active (and if your XSF file is bigger than several KB), it means that you have density data in your file. I remember I was confused with XCrysDen as well by the view of the checkboxes (they are read and blue and gr

[SIESTA-L] XCrysden and Denchar Output

Hello all, I am attempting to visualize wave functions in XCrysden using the approach mentioned by Andrei Postnikov in a pdf file I found online. I have followed the procedure but am unable to do anything more than visualize the structure. Does anyone have any suggestions or a more comprehensi

[SIESTA-L] Logarithmic grids

Hi all, I have a question on the format of the output files for the atom program. Are the r-values on all the files given on a logarithmic grid? Cheers, Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique

Re: [SIESTA-L] Max. Energy range

Hi Vikas, e1 and e2 are the real and imaginary parts of the permittivity or dielectric function. In your case, only the interband transition component of the permittivity is included. The intraband part is included by adding a Drude term into the calculation (The utility does this for you if y