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

[zhouk...@gmail.com]

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?

Best
Justin

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