[CP2K-user] [CP2K:19781] MOF PBC caluculation

[K.AK]

Dear cp2k users,

I simulated optimization of the MOF structure by periodic boundary 
conditions DFT .

When I performed the calculation with the cell size in the cif file such as 
cif file and before picture, all atoms was be included in the cell.

How should the cell size or initial condition be set when calculating such 
a unit cell?
Should the calculation be done  by using the input file composed of atoms 
only in the unit cell?

The input and cif file are attached below,
and the snapshot before and after calculation are attached

Many thanks,
K.AK

[image: before.png][image: after.png]



-- 
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/ec990341-003a-4603-b014-c188ecc71796n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240119/3573dceb/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: before.png
Type: image/png
Size: 401431 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240119/3573dceb/attachment-0002.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.cif
Type: chemical/x-cif
Size: 45570 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240119/3573dceb/attachment-0001.cif>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: after.png
Type: image/png
Size: 322791 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240119/3573dceb/attachment-0003.png>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: application/x-gretlscript
Size: 39780 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240119/3573dceb/attachment-0001.bin>