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

Jingyun Ye jingyu... at gmail.com
Mon Apr 14 16:28:37 CEST 2014


Hi, Marco

I tried to combine HF with M06-2X to run the job. But the same error was 
obtained. Why we need to include HF to M06-2X? 
I attached input and output files, you may find something important 
information in it. 

Thanks very much. 

On Monday, April 14, 2014 12:33:06 AM UTC-4, Marco wrote:
>
> 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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