Hello,
I have a problem with TM 6.3 (parallel), I have a nanocluster with approx. 200 metal atoms.
method: PBE/def-SVP
I am trying to run a single point with ridft (MPI, 12, 16, or 32 cpus) on different architectures. Before a single SCF-cycle is completed, the program stopped.
The error message is
get density: illegal message tag or diagonalizer.
Any suggestions?
Best regards,
T. KERBER