On 07/01/2011 08:11 PM, Stefano Baroni wrote: > > On Jul 1, 2011, at 1:14 PM, Hongsheng Zhao wrote: > >> Hi all, >> >> I've some puzzles on the md method fulfilled in pwscf. >> >> I know should be cp-based md within the pwscf. > > NO pw.x performs Born-Oppenheimer MD. CP MD is performed by cp.x
Thanks for this explanation. > >> The issue of mine is: >> for which properties/systems should I consider to do a md relative >> calations using pwscf (md, vc-md)? Thank your for any hints. > > Not sure I understand the question. It's me that should give more detailed/specific descriptions on my issue. By saying Born-Oppenheimer MD, I think it has the same meaning of "First principle molecular dynamics", am I right? Furthermore, I've learned that the "Full-potential linear Muffin Tin orbital combination method" is also an implementation of "First principle molecular dynamics". It's well knows that the FP-LMTO is among the most accurate DFT calculations. So, for a specific calculation, say, bandstructure, should I select MD or common DFT within Quantum Espresso? Regards. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China