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: <br>grep :DIS *scf<br><br>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.<br>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).<br><br>Your,<br>S. Jalali.<br><br><b><i>jadhikari@clarku.edu</i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Dear WIEN users,,<br><br>In the 27th cycle, LAPW1 step, the calculation crashed with this error-<br><br>SECLIT- Error in Cholesky<br><br>I would be grateful for any suggestion for treating this
error.<br><br>Thanking you.<br>Subin<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><p> 
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