[Pw_forum] Relaxation doesn't converge

[xirainbow]

sorry, I am wrong;)

On Wed, Sep 2, 2009 at 8:28 PM, Lorenzo Paulatto <paulatto at sissa.it> wrote:

> In data 02 settembre 2009 alle ore 14:25:43, xirainbow
> <nkxirainbow at gmail.com> ha scritto:
> > You choose bfgs parameter to do cell_dofree.
> > However, cell_dofree is not applied to  "bfgs"
> > You can find the following content easily in pwscf_forum
>
> He is actually using damped Parrinello-Rahman dynamics for the cell, hence
> there is no problem with cell_dofree.
>
> regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
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>
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-- 
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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