[CP2K-user] [CP2K:19011] A problem while using the M06/TZVP

[Jürg Hutter]

Hi

M06 is a hybrid functional. In this case you have to specify a HFX section in CP2K with the appropriate
value for the scaling parameter. See for example

cp2k/tests/QS/regtest-hybrid-1/H2O-hybrid-pbe0.inp

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of lewis Jiang <jqian0402 at gmail.com>
Sent: Monday, June 26, 2023 11:32 AM
To: cp2k
Subject: [CP2K:18977] A problem while using the M06/TZVP

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



--
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<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/44336bad-bee2-41ea-b223-1b48b7753c22n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/44336bad-bee2-41ea-b223-1b48b7753c22n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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/ZR0P278MB0759D142C398BF60FFEB1B279F24A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.