Something at HOPG: smear convergence issue

Giacomo Londi g.lo... at
Fri Jul 27 15:38:05 UTC 2018

Hi everybody,

I am trying to optimize a specific molecule (with a Fe(II) high spin, S = 
2) placed on a HOPG surface. Before the optimization procedure, I wanted to 
have a proper atomic guess as starting point. I used the OT method first 
and no convergence problem. Then, I sarted from that wfn introducing the 
SMEAR section: there is no way that the wavefunction is going to converge! 
I set an electronic temperature of 3000K w/o success; so, I tried to raise 
the temperature to 5000K and I got a wfn convergence but with a wrong spin 
density on the metallic center. I tried also to play with some other 
parameters, like the ADDED_MOS, the LEVEL_SHIFT (worst than ever), the 
MIXING, but still I am far away from the solution to my problem.

Could someone shed some light on me? Any suggestion would be appreciate.

In the attachment, you might find the input and the coordinates file.

Thank you in advance,

Giacomo Londi
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