Dear Peter, If you have to deal with large systems in a supercell sampled only at the gamma point, you could perform ionic relaxation using the CPV code cp.x. For this task you should peform a damped molecular dynamics, using either a Car-Parrinello or a Born-Oppenheimer scheme, (the latter should be used for metallic systems). It works fine with large systems up to hundreds of atoms.
Best regards, Paolo Umari ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
