[Pw_forum] About the md in pwscf.
Stefano Baroni
baroni at sissa.it
Fri Jul 1 14:11:49 CEST 2011
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
> 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.
SB
> Best
> --
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
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---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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