I am trying to use CP2K to do a geometry optimization of a 4*2*1 supercell of a Rh(211) cell. I therefore have 4*2*1*24=192 Rh atoms in my system. I keep receiving warnings saying that the eigenvectors returned by SYEVD are not orthonormal and failed in routine check_diag. I saved a screen shoot of the error and added to this conversation for you to check. The inp. out, as well as the coordination files are also attached.
Some information: I had done the same calculation for only 1 Rh(211) unit cell and it finished smoothly. I also tried a 3*2*1supercell and it is currently running well.
I am looking forward to comments and suggestions from all of you :).
Thanks a lot for reading.