[Pw_forum] Do you think we could fix certain bond length during the relax calculation

[Paolo Giannozzi]

vega lew wrote:

> I found when I specified BFGS method, the 'relax' calculation also could 
> run smoothly. Do you think the BFGS method rather than Damped MD is OK 
> for the 'relax' calculation with 'distance' constrains?

are constraints implemented in bfgs?

P.
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Paolo Giannozzi, Democritos and University of Udine, Italy