[CP2K-user] [CP2K:16559] Re: How to use ECP potential in FORCE_EVAL

[Eugene]

OK, here is Update. Actually I'm testing ECP with V2O5 crystall 1x3x2 
Supercell. Now when I switch to GTH pseudopotential I have the following 
initial values for number of MO:



*  Total number of            - Atomic kinds:                               
    2                             - Atoms:                                 
        84                             - Shell sets:                       
             84                             - Shells:                       
                684*
There are 24 V atoms and 60 oxygens. I.e. total number of shells 
is: (24*13+60*6)=672 (for V there is 13 valence electrons for O it's 6). 
Which is different then 684 for some reason.
In case of ECP the numbers are:
  Total number of            - Atomic kinds:                               
    2
                             - Atoms:                                       
  84
                             - Shell sets:                                 
  336
                             - Shells:                                     
  192
Well, Huston we have a problem. How to resolve the issue?
понедельник, 7 февраля 2022 г. в 19:30:11 UTC+3, Eugene: 

> According to cp2k documentation 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#POTENTIAL it 
> is possible to set POTENTIAL variable value as ECP, in order to use 
> Effective core potential. I've converted basis set from 
> http://www.tc.uni-koeln.de/PP/clickpse.en.html according to CP2K 
> documentation. The section KIND in my input file is:
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> * &KIND VBASIS_SET STOLL-PBEPOTENTIAL ECP&POTENTIALV nelec 10V ul2     
>  1.000000000            0.000000000      V S2     14.490000000         
>  178.447971000      2      6.524000000           19.831375000      V P2     
> 14.300000000          109.529763000      2      6.021000000           
> 12.570310000      V D2     17.480000000          -19.219657000      2     
>  5.709000000           -0.642775000      &END&END KIND*
> The basis set in new file is:
>
>
>
>
>
>
>
>
>
>
> *V STOLL-PBE 4 2  0  0  7  1  0 # Gauss type functions l=0 set 1 (3s 
> orbital)  12.8432080  0.460448  11.3757530 -0.495309   5.4069740 -0.350821  
>  1.4659270  0.654979   0.5980800  0.582548   0.0887900  0.017081  
>  0.0353180 -0.007455 2  0  0  7  1  0 **# Gauss type functions l=0 set 2 
> (4s orbital)*
>
>
>
>
>
>
>
> *  12.8432080  0.126932  11.3757530 -0.139770  5.4069740  -0.089862  
> 1.4659270   0.204669  0.5980800   0.321169  0.0887900  -0.657043  0.0353180 
>  -0.474893 2  1  1  6  0  1 **# Gauss type functions l=1 set 1 (3p 
> orbital)*
>
>
>
>
>
>
> *  31.8898680  0.004658   8.2371780 -0.119249   4.3283730  0.125195  
>  1.5405260  0.620704   0.5280810  0.416780   0.0899620  0.014015 2  2  2  5 
>  1 **# Gauss type functions l=2 set 1 (3d orbital)*
>
>
>
>
> *  22.6804330  0.031628   6.8613120  0.153807   2.2754450  0.378661  
>  0.7319220  0.507276   0.2007460  0.275921*
>
> CP2K starts normally but exit with error message:
>  *CPASSERT failed   qs_mo_types.F:295*
> By checking source code I have error here:
>  *CPASSERT(nmo >= nomo)*
>
> Could someone kindly give a working example for force calculations with 
> ECP potential.
>
> Many thx in advance,
> Eugene
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/f4fcedd7-4dbe-4403-9d54-f67fee1b9b94n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220207/e0bac174/attachment.htm>