<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Hello,<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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)<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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.<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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).<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">So, there are three results:<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">M06/TZVP 22.27 Å<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">PBE/TZVP 20.78 Å<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Experimental values 20.70 Å<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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.<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Is this the problem with cp2k, or just because of my wrong using?<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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. <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Any comment can be of help.<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"> <p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Regards,<p align="left" style="background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/44336bad-bee2-41ea-b223-1b48b7753c22n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/44336bad-bee2-41ea-b223-1b48b7753c22n%40googlegroups.com</a>.