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

[Geoffrey Wood]

Thanks Marco,

I'll compile, test and give you my feedback.

Geoff.



On Monday, July 21, 2014 11:32:58 AM UTC-4, Marco wrote:
>
> 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
>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140721/4e971783/attachment.htm>