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
relaxation with constrained magnetic moments
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ipc01
relaxation with constrained magnetic moments
Last edited by ipc01 on Sun Apr 24, 2011 11:36 am, edited 1 time in total.
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support_vasp
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Re: relaxation with constrained magnetic moments
Hi,
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