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

[Geoffrey Wood]

I was wondering if this problem is resolvable or will be addressed in 
version 2.6?  I can run Hybrid-GGA functionals (eg B3LYP and PBE0) using 
the libxc library but hybrid-meta-GGAs all fail at the SCF (i.e not a 
geometry optimization just a single-point). I've compiled CP2k version 
2.5.1 svn:13632 and libxc version 2.01.  I've tried to run M06 and BR89 
both of with stop at the SCF initiation. However the TPSS functional, which 
doesn't have an HF section as given in the CP2K tests does run (i.e  
H2O-tpssx_libxc.inp). As a side question the libxc library contains both 
exchange and correlation parts of these functionals, i.e. XC_MGGA_X_M06 and 
XC_MGGA_C_M06 are these suppossd to be combined somehow?

Thanks
 
 

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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