[CP2K-user] [CP2K:16270] failed in routine check_diag/warning in fm/cp_fm_diag. F:310

[Yu Zhang]

Dear CP2K users,

     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.

     Best regards,

    [image: Screen shoot of the error.PNG] Yu
   

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