I have worked with the SIESTA code last 2 years. Recently, I faced some errors
Error in Cholesky factorisation in cdiag during graphene-BC3 heterostructure optimisation. I checked the SIESTA mailing list and tried to perform the calculation with a more accurate bond length and angle. Still, I am facing the same problem.
It would be of great help if you could suggest where I am doing wrong and how I can overcome this problem.