[CPMD-list] complex hydrocarbon WF optimization

[Amit Raj Sharma]

Hi all,
I have a 300 atom system of hydrocarbons running on 16 nodes. I am 
having problems with WF optimization using CPMD.  The initial geometry  
guess comes from classical MD runs.  The problems is that the DIIS 
resets frequently. I tried setting a higher reset value using NO_RESET, 
still does not help.

I also reduced the  system size to 200 and then 100 atoms. Still I 
cannot optimize the WF. Please suggest.

I am attaching the input file.

thanks in advance

amit

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