Let's say that this corrects the problem *partially*. The graphite calculation is ok, but in some other cases, this doesn't help, and that still includes the BaTiO3 test. So it appears that I have to recompile the program from scratch. But it would still be interesting to know the possible sources of this error.
Thanks everyone! Vasilii 2006/12/7, Oleksandr Voznyy <[EMAIL PROTECTED]>:
There is a reported problem with SIESTA, which is actually related to the problems in math libraries that DivideAndConquer doesn't work correctly. Try to set DivideAndConquer False. Is it your case? > Error in Cholesky factorisation in cdiag
