Dear all developers and Users, I was doing Car-Parrinello Molecular Dynamics for the optimization of a structure. For this purpose i compute the ground state wavefunction using cp.x which gives the convergence achieved for system relaxation keeping 'ions' and 'cell' sections with no dynamics. Then i put the calculation field 'vc-relax' instead of 'vc-cp' because i wanted to calculate the optimized structure keeping 'ions' and 'cell' sections with 'damp' and 'sd' dynamics. i am curious to know whether this procedure which i was opted is right or not? As cp.x(vc-relax) has a one k-points(Gamma) so results obtained for cell parameters of the optimized structure is reliable as obtained from pw.x (vc-relax) or not? I am looking forward for your kind attention and help regarding this issue.
-- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130421/0f605d96/attachment.html
