> > Dear all, > I am doing total energy calculation for a system having two > atoms per unit cell. When doing it I am getting converged total energies > upto lattice constant a=7 bohr. When doing calculation for higher values of > a=8 bohr, I am getting following message. > > convergence not achieved. > end of calculation. > > and as a result, i am not getting value of total energy. > so, help me > > thanks in advance
Dear Shyam, there are several reasons as to why your system is not converging so try the following :increase the number of iterations(default value is 100) and use a small value of mixing beta(default is 0.7) hope that helps! George Manyali Physics Department Moi University Chepkoilel Campus > > ------------------------------ > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100216/200dd117/attachment.htm
