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

[Marco]

Hi,

Something that comes to mind is the inclusion of HF exchange in going from 
the PBE functional to the M06-2X functional. Since your input file 
parameters were not shown, I want to mention that you should probably 
include a &HF section in your input file 
(http://manual.cp2k.org/cp2k-2_5-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/HF.html) 
when using the M06-2X functional. If you need examples of the &HF section, 
I would look into the regtest files for sample inputs. I usually grep for 
the concepts of interest. For example, to get examples of the use of the 
&HF section, I would go into the QS directory:

cd /cp2k-2.5.1/tests/QS/

and then grep for &HF

grep -i '&HF' */*.inp

The grep will provide a list of files which make use of the &HF section.

Something like the following may be useful for specifying the HF exchange 
parameters in calculations that make use of HF exchange such as the M06-2X 
functional:
 &XC
    FUNCTIONAL_ROUTINE NEW
    DENSITY_CUTOFF 1.0E-10
    GRADIENT_CUTOFF 1.0E-10
    TAU_CUTOFF 1.0E-10
    &HF
      PW_HFX_BLOCKSIZE 50
      &INTERACTION_POTENTIAL
        CUTOFF_RADIUS 3.0
        POTENTIAL_TYPE TRUNCATED
        T_C_G_DATA ./t_c_g.dat
      &END INTERACTION_POTENTIAL
      &MEMORY
        EPS_STORAGE_SCALING 1.0E-01
        MAX_DISK_SPACE YYYY
        MAX_MEMORY YYYY
        STORAGE_LOCATION ./STORAGE/
      &END MEMORY
      &PERIODIC
        NUMBER_OF_SHELLS -1
      &END PERIODIC
      &SCREENING
        EPS_SCHWARZ 1.0E-08
        EPS_SCHWARZ_FORCES 1.0E-06
        SCREEN_P_FORCES TRUE
      &END SCREENING
    &END HF
    &XC_FUNCTIONAL B3LYP
    &END XC_FUNCTIONAL
    &XC_GRID
      USE_FINER_GRID
      XC_DERIV SPLINE2_SMOOTH
      XC_SMOOTH_RHO NN10
    &END XC_GRID
  &END XC

Best regards,
Marco

On Sunday, April 13, 2014 2:33:23 PM UTC-4, Jingyun Ye wrote:
>
> 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
>
>
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