[CP2K-user] [CP2K:16631] Fix the angles (between the vectors A, B and C) of cell when NPT

zhouk...@gmail.com zhoukedoit at gmail.com
Thu Feb 24 03:13:59 UTC 2022

Dear all,

I want to keep the lattice vectors orthogonal during optimization. Because 
the system is not isotropic, NPT_I cannot works .  
How can I fix the angle of cell during MD using NPT ensemble?

Can you give me some idea?


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