[Wien] SECLIT error

[Saeid Jalali]

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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