core charge of actinide strange

Bader charge density analysis

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montywang
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Joined: Fri Oct 08, 2010 12:48 am

core charge of actinide strange

Post by montywang »

Dear users:
recently i am interested in actinide oxide calculation by VASP. Using the core calculation, the core charge and valence charge are obtained. However, the core charge is ridiculously large for actinide elements but in a reasonable range for O element. i am wondering if the core in strong correlation can be tackled right. i tried and reach a conclusion that the inaccuracy is not related to LDA+U method. if this is the case, can the core, valence charge of actinide elements by the total charge of O, AECCAR2 and AECCAR0 files be deduced right?

thank you very much

monty
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