Author Topic: Optimization failed in excited state  (Read 3587 times)


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Optimization failed in excited state
« on: July 20, 2011, 04:06:04 am »

I have some problems in the geometry optimization in excited S1 state, the error information is provided as follow

logfile sing_a    exists already

 found      6 converged vectors on sing_a   
 read       6 vectors from logfile sing_a   

                       Block Davidson iteration

 total number of roots to be determined:   6

 maximum core memory set to  3000 MB,
 corresponding to     3156 vectors in CAO basis

 maximum number of simultaneously treated vectors (including degeneracy):   6

 Iteration IRREP Converged      Max. Euclidean
                 roots          residual norm

 MODTRACE: no modules on stack

 Reference state is non-real unstable
 egrad ended abnormally
error in gradient step (1)



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Re: Optimization failed in excited state
« Reply #1 on: July 22, 2011, 04:47:01 pm »

it seems that your calculation did not give you a proper ground state.

Try getting a stable solution for your ground state  (increase scf convergence criteria or use fermi smearing)
and then do an excited state optimization.