On 04/08/2012 13:39, GAO Zhe wrote: > If you wanna use VCA to calculate the energies of alloys, I think Prof. > S. de Gironcoli's PRL papers and his Ph.D dissertation are the best.
Agreed! Just in case, the PhD is here: http://library.epfl.ch/en/theses/?nr=1087 nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
