[CP2K-user] [CP2K:18977] A problem while using the M06/TZVP

[lewis Jiang]

Hello,

 

I need to use cp2k to calculate the cell parameters and vibration frequency 
of UIO-66 with m06 functional and tzvp basis set.(I want to use the 
def2-tzvp but there is no such basis sets for zirconium in cp2k)

 

However, I found that the calculated results of m06/tzvp differed greatly 
from the experimental values: CP2K output is 22.27 Å but experimental 
values is 20.70 Å.

 

I also try the calculation with just PBE/tzvp, and all the other sets 
remain unchanged. In this work, my result is more consistent with the 
experimental values(20.78 Å).

 

So, there are three results:

M06/TZVP 22.27 Å

PBE/TZVP 20.78 Å

Experimental values 20.70 Å

 

In order to identify whether the problem is the m06 or my settings, I use 
Gaussian16 to calculate the structure of Zr6O4(OH)4 cluster(the node of 
UiO-66) with M06/Def2tzvp. In this calculation, the structure 
information(bond length, bong angle and dihedral angle) are similar to the 
result form the PBE, but they are also quite different from the M06/TZVP 
result of cp2k.

 

Is this the problem with cp2k, or just because of my wrong using?

 

I have updated my uio-66.cif and input file. The input file may be used to 
process different jobs, so there are some parameters that are not necessary 
in this calculation. 

 

Any comment can be of help.

 

Regards,

Jiang

 

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