[CPMD-list] a really weird geometry optimization problem

[Axel Kohlmeyer]

On Dec 4, 2007 8:48 PM, Bin Pan <binpan at mit.edu> wrote:
> Dear CPMD users,
>
> I found a really weird problem for the following geometry
> optimization run using cpmd.

[...]

> It is so weird that starting from the second step, the geometry was
> optimized to a really strange configuration.

that could be the result of a bad guess for the initial hessian.
try starting with INITIALIZE HESSIAN UNITY in the &CPMD section.

also, you may want to consider using adaptive convergence and
norm-conserving pseudopotentials to save a lot of time.

cheers,
   axel.

> I had several runs using the same script with the only difference of
> changing the initial geometry and they all worked fine.
> Can anyone help me? Thanks a lot in advance!
>
> Bin.
>
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>



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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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