[Wien] SECLIT error

[jadhikari@clarku.edu]

Dear S. Jalali,

Thank you very much for the suggestions. I would consider changing mixing
parameter first.

Have a nice time.

Subin


> This may be taken as an indication to a diverged calculation. You would
> first make sure whether or not there is a big jump in your calculated
> charge distance  between two immediate iterations, i.e. :DIS:
> grep :DIS *scf
>
> If you detect a large fluctuation in the :DIS after some iterations, you
> may correspond it to your selected mixing parameters and/or your performed
> linearization energies.
> Maybe in this case you can solve the problem by reducing the mixing
> parameter in the case.inm file and/or increasing the number of iterations
> N in -in1new N (if you use this flag at all).
>
> Your,
> S. Jalali.
>
> jadhikari at clarku.edu wrote: Dear WIEN users,,
>
> In the 27th cycle, LAPW1 step, the calculation crashed with this error-
>
> SECLIT- Error in Cholesky
>
> I would be grateful for any suggestion for treating this error.
>
> Thanking you.
> Subin
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