[CP2K-user] [CP2K:16443] full cell optimization with fixed bond angle

[shamimul Ahsan]

Dear cp2k users,

I want to do full cell optimization of one unit cell siliceous zeolite Y 
keeping Si-O-Si and O-Si-O to particular fixed value. There are 768 Si-O-Si 
angles and 768 O-Si-O angles in one unit cell of siliceous zeolite. So how 
to generate cp2k input file for that? I have attached my input file which 
is not working. Can anybody help me?

With Regards
Shamimul Ahsan


-- 
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/166f8391-8cbb-460b-812d-e7da199326a0n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220107/1749c0e6/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: silizeoY_opt_v1.xyz
Type: chemical/x-xyz
Size: 25344 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220107/1749c0e6/attachment.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cell_opt.in
Type: application/octet-stream
Size: 2767 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220107/1749c0e6/attachment.obj>