instability on scf during geoopt

Jun chen... at
Fri Mar 19 18:40:34 UTC 2010

Thanks for the reply, Matt.
I am afraid that I cannot get the first scf converged for a smaller
cell. Don't know if it is related to the lack of k-point sampling
being inappropriate for a small system.
I keep trying to find a smaller system having the same problem.
Anyway, the present system is not that big, I am grateful if anyone
being able to reproduce the problem can help.


On Mar 19, 5:15 pm, Matt W <mattwa... at> wrote:
> Can the problem be made smaller?  Is it enough just to use UKS and a
> small system to get convergence problems?
> Matt
> 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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