[CP2K-user] [CP2K:17371] Cell_Opt: too large crystal lattice parameters

[alberto]

hello cp2k developers 
I performed a cell optimization and geometry optimization of the Y3Al5O12 
crystal.
The calculations have converged.
In the literature I have found cell parameters of 12.01 A while I have 
found crystal lattice parameters of 12.61 A.
I am attaching the input.
Do you have any suggestions for getting a better deal with experimental 
data?

-- 
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/440ccc67-e821-43f6-83cd-b6ec5e103147n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220725/c17adbf9/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: YAG_Cell_Opt_HSEsol.inp
Type: chemical/x-gamess-input
Size: 8635 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220725/c17adbf9/attachment-0001.inp>