Hello, I need to calculate plane averaged local potentials, and charges, for a heterostructure. I.e., V(z)=1/(Lx*Ly) \int\int V(x,y,z) dx dy
I think I can do it using PP to get V(x,y,z) in the 3D FFT grid and a write a program that makes the average. Then I want to obtain the macroscopic average, as defined in a triestine paper by Baldereschi, Baroni and Resta PRL 61 ,734 (1988). Before spending one or two days writing the program and become sure that is works fine, I would like to confirm that this is not already implemented in PP or in other utility of Quantum-ESPRESSO. Thank you -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091028/6f36f848/attachment.htm