Dear Ali, > > During convergence, the error was : Not enough space allocated for radial > FFT: try restarting with a larger cell_factor > . > So my question is : What is the real problem in my input ? >
the real problem in your input is that the initial lattice parameters are way too far from the equilibrium. Usually, to use the experimental data as the initial guess for relax/vc-relax is quite a good idea, and leads to no troubles. -- Best regards, Max Popov Ph.D. student Materials center Leoben (MCL), Leoben, Austria. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120420/7ecda17f/attachment-0001.htm
