[Pw_forum] About the md in pwscf.

[Hongsheng Zhao]

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