Dear all I performed CP molecular dynamics for a system that is metal with LDA and insulator with LDA+U.It contains Fe ions so I must use LDA+U for it .Now I want to obtain external pressure affect on it.These are my plan to BO MD: (dt=6) 1.electron minimization &electrons emass = 200.d0, emass_cutoff = 3.0d0, orthogonalization = 'ortho', electron_dynamics = 'damp', / &ions ion_dynamics = 'none', / &cell cell_dynamics = 'none', press = 0.0d0, ----------------------------------------- &electrons emass = 200.d0, emass_cutoff = 3.0d0, orthogonalization = 'ortho', electron_dynamics = 'damp', / &ions ion_dynamics = 'none', / &cell cell_dynamics = 'none', press = 0.0d0, ----------------------------------------- 2.randomization &electrons emass = 200.d0, ortho_max=40 emass_cutoff = 3.0d0, orthogonalization = 'ortho', electron_dynamics = 'sd', / &ions ion_dynamics = 'none', tranp(2) = .TRUE. amprp(2) = 0.05 / &cell cell_dynamics = 'none', press = 0.0d0, ------------------------------------------ 3. dynamics &electrons emass = 200.d0, emass_cutoff = 3.0d0, orthogonalization = 'ortho', electron_dynamics = 'cg', electron_temperature = 'nose', ekincw=0.0001, fnosee=0.5, / &ions ion_dynamics = 'verlet', ion_temperature = 'nose', tempw = 300.0, fnosep = 70 / &cell cell_dynamics = 'pr', press = 0.0d0,
Is this way correct ? 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/20080707/6dd1f57d/attachment.htm
