instability on scf during geoopt

Matt W mattwa... at
Fri Mar 19 17:15:53 UTC 2010

Can the problem be made smaller?  Is it enough just to use UKS and a
small system to get convergence problems?


On Mar 19, 2:19 pm, Jun <chen... at> wrote:
> Hi all,
> I have been testing on some metallic system using diagonalization
> method. I used a set up found in a previous post with small changes.
> It works well for the first scf run; wavefunction got converged with a
> few tenth steps. But in the following geoopt, wavefunction cannot get
> converged. I played a bit with extrapolation method (PS and ASPC) and
> order, and it didn't help. Any suggestion and help are much
> appreciated. My input file (td.inp) is uploaded.
> Thanks.
> Jun

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