[Pw_forum] Geometry optimization does not converge

[Paolo Giannozzi]

On Sep 22, 2009, at 10:33 , Lorenzo Paulatto wrote:

> 2. I'm not sure pot_extrapolation is supposed to work with bfgs

it works, but extrapolation doesn't give any advantage for
structural optimization

> 3. wfc_extrapolation is not implemented with ultrasoft  
> pseudopotentials,

it is implemented, but again, it gives no advantage in structural  
optimization

P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222