Hello all,
I am rather new to SIESTA, so please forgive me for the naivety of this post. I have checked the archives and was unable to locate a post that seemed to fit my problem. I am attempting to use DENCHAR to visualize the wavefunctions of a relaxed silicon nanowire (infinitely periodic along the z axis). Following the instructions in the DENCHAR manual, I successfully compiled and ran the program but immediately became confused when examining the output. Using the relaxed coordinates to define the Min/Max x, y, and z coordinates, I noticed that DENCHAR included more atoms in the calculations that were included in my original supercell used to generate the files required by DENCHAR. How can this be? If the extent of my supercell along the axial direction is defined by the difference between the top and bottom plane of atoms in from my SIESTA calculations, how can maintaining this result in the inclusion of more atoms in the DENCHAR calculations? Am I missing something? Will the inclusion of these additional atoms adversely affect the generated wavefunctions? Thank you very much for your time and I eagerly await your response. Sincerly, EJS _________________________________________________________________ Get thousands of games on your PC, your mobile phone, and the web with Windows®. http://clk.atdmt.com/MRT/go/108588800/direct/01/
