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

shamimul Ahsan shamimul1234 at gmail.com
Fri Jan 7 20:25:19 UTC 2022

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

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