Deal PWscf users I want to do minimization for Born-Oppenhiemer molecular dynamics. which of these way is correct?
dt =6.0d0, . . . &electrons emass = 500.d0, emass_cutoff = 2.25d0, orthogonalization = 'ortho', electron_dynamics = 'damp', / &ions ion_dynamics = 'none', / --------------------------------- dt =20.0d0, . . . &electrons emass = 500.d0, emass_cutoff = 2.25d0, orthogonalization = 'ortho', electron_dynamics = 'cg', / &ions ion_dynamics = 'none', / ---------------------------------- I look forward to hearing from you. Thanks Mansoureh -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080715/23495dbd/attachment.htm
