Dear Q-Espresso team, I have a problem with ELF calculation. Let me explain it, I calculated the ELF (electron localization function), for four different structures, in different planes of the structure, and with Xcrysden I visualized them, the problem is that the ELF values are between -0.2092 and 1.2504 for one case and for the others is like the same, and not between 0 and 1 as the theory goes. I do not understand what I am doing wrong... The charge density and the ELF calculation looks really good in each plane, but the values of the ELF are incorrect. What do you think is the problem? If you can help me, I will be very grateful! :D
Thanks in advance! Claudia Loyola -- Claudia Loyola Canales Postdoc in Computational Physics Iowa State University Iowa, USA www.lpmd.cl/claudial <http://www.lpmd.cl/claudial>www.lpmd.cl http://cosmic.mse.iastate.edu/ www.gnm.cl -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110208/c2019c8c/attachment.htm
