[Smeagol-discuss] Ni lead calculation diagonalization problems.

[Ivan Rungger]

Dear Kamaram,
> I ran a lead calculation with the Au_lead.fdf file from the Example folder, 
> just replacing the Au information with Ni. This is the error I get:
>   
This is probably caused by some error in the input file, you might check 
the ouput for warnings and make sure all options in the input file 
specific for the gold have been removed. You can also send in the fdf 
file so that we can have a look.

Cheers,

 Ivan

> * Maximum dynamic memory allocated = 40 MB
>   The leading minor of order 30 of B is not positive definite.
>   The factorization of B could not be completed
>    and no eigenvalues or eigenvectors were computed.
> Terminating due to failed diagonalisation
> Stopping Program
>
>
> What did I do wrong?
>
> Thanks.
> -Kamaram
>
> -----------------------
> Kamaram Munira
> Graduate Research Assistant
> Charles Brown Department
> of Electrical Engineering
> University of Virginia
> Charlottesville, VA-22903.
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