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

[Marco]

Hi Geoffrey,

The libxc v2.1 and v2.2 were added to the SVN version of cp2k 
(https://groups.google.com/forum/#!searchin/cp2k/Marco/cp2k/kyPFdrTV4uc/-skBy_pEMYUJ). 
The xc_libxc.F was updated. Using the latest libxc versions may help. In my 
previous post regarding meta-GGA functionals, I may have made an incorrect 
statement. It may not be possible to perform cp2k calculations with 
meta-GGAs which require 2nd derivatives but single-point and geometry 
optimization calculations should run. Can you compile CP2K-2.5.1 with libxc 
version 2.1.0 and test your calculations again. The XC_MGGA_X_M06 and 
XC_MGGA_C_M06 components should be combined.

Best regards,
Marco

On Monday, July 21, 2014 9:16:39 AM UTC-4, Geoffrey Wood wrote:
>
>  
> 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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