[Pw_forum] Relaxation doesn't converge

[xirainbow]

Dear Pablo:

> Only z is allowed to relax (cell_dofree = 'z') so:
>
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

>> I'm playing around with the cell_dofree variable and I don't manage to
>> make it work. Currently I'm trying to relax only the c lattice vector
>> of a tetragonal cell together with the atomic coordinates, so I use
>> the following:

>As far as I know it works with damped dynamics, but not with bfgs. I've
>started to implement it some time ago, but than dropped for lack of time
>and interest.


____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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