instability on scf during geoopt

Jun chen... at
Fri Mar 19 14:19:24 UTC 2010

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.


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