hi,
did you optimise the atomic positions.....
with 468 atoms even small errors in the positions could give you such errors.
s.auluck
> Dear Siesta Users,
> I tried to obtain optical spectra for the crystal with 468 atoms in the
> unit cell, but the corresponding job was aborted with the communication
> "Error in Cholesky factorisation in cdiag " in the end of output file.
> Please, advise me how I could solve the problem. Thanks in advance for
> the replies.
>
> Regards,
> Bohdan
>
.......................................................................
Prof. Sushil Auluck Phone:+91-512-6797092/6148
Department of Physics +91-512-6798177(Home)
Indian Institute of Technology Cell :+91-9305548667
Kanpur 208016 (UP) Fax :+91-512-6790914
India E-mail:saul...@iitk.ac.in
...............................................:saul...@gmail.com
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
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