Geometry optimization by using LIBXC caused no SCF iteration with error NaN

[Jingyun Ye]

Hi, all

I am trying to use M06-2X functional in CP2K (PBE potential)  to compare 
the binding energy of CO2  with Gaussian results( also use M06-2X 
functional, same basis sets). 

But the calculation stops  at the SCF every time with the following 
information. But if I change the functional M06-2X to PBE, the job runs 
well. 

Anyone know what's the problem? Any suggestion will be help. 
Thanks very much.

 
 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT 
---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : CG                  : conjugate gradient
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  Line search    : 2PNT                : 2 energies, one gradient
  stepsize       :    0.15000000
  energy_gap     :    0.00100000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT 
---------------------------------------

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------

  Trace(PS):                                  209.9999999999
  Electronic density on regular grids:                   NaN               
  NaN
  Core density on regular grids:              210.0000000000       
 0.0000000000
  Total charge density on r-space grids:                 NaN
  Total charge density g-space grids:                    NaN

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140413/03d2b6bd/attachment.htm>