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Dear all,

I have a question concerning geometry relaxation with constrained magnetic moments. The vasp manual tells me that "set a proper RWIGS...then increase lamda stepwise, one reaches the LSDA total energy for a given magnetic configuration". I wonder if this is for a volumn-fixed calculation. When I relaxed the volumn(e.g. ISIF=3), the penalty energy changes with volumn.

Then, can anyone tell me what is the procedure to find the optimized the volumn and internal coordinates for a given magnetic configuration?

Many thanks!

Wei

Hi,

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