Dear? all
I am interested on the determination of the total energy of C60. I have used the pseudopotential I found in the "pseudopotential" folder of Quantum espresso. I realised that the value of total energy of atoms obtained with pw.x is different from the one with ld1.x for the atom itself. finally the total energy of C60 is really far from the the value obtained with quantum chemistry code like Gaussian. I would like to know if there is a way to get the real total energy of systems when we use pseudopotential? ? Anne Justine ETINDELE PhD Student, University of Douala ( CAMEROON) Descente Mont Essec P.O. Box 24157 Douala Cameroon -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120820/298f032f/attachment.htm
