[CP2K-user] [CP2K:22097] How to Maintain Structural Consistency When Switching from Diagonalization to OT Algorithm in CP2K?

[yis...@163.com]

Dear CP2K developers,

Hello everyone. I have a rather basic question to ask. I am currently using 
CP2K to study a metal oxide material. This system is an insulator and 
exhibits magnetism. When using the diagonalization method with k-point 
sampling, convergence is extremely difficult to achieve. Therefore, I 
intend to switch to the OT algorithm. However, I understand that the OT 
algorithm is generally not suitable for small unit cells and requires 
supercell expansion for calculations.

My question is: when optimizing the expanded supercell using the OT 
algorithm, the symmetry of the cell may be reduced. How should I set up the 
calculation to ensure that the structure optimized with the OT algorithm 
(using a supercell) remains consistent with the one obtained from 
diagonalization with k-point sampling (using the primitive cell)?

In the CP2K manual, I noticed the keywords KEEP_SPACE_GROUP and 
KEEP_SYMMETRY. Would setting both of these to .TRUE. guarantee that the 
symmetry of the expanded supercell is preserved, thereby ensuring 
structural consistency between the two approaches?

Thank you for your time and assistance!

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