Dear users,
I am calculating the cohesive energy of a series of transition metal (TM) oxides and I have the following questions: because the energy of the TMO is calculated within the LDA+U framework should I use the same LDA+U for the free atoms? Does it make sense to subtract LDA+U/GGA+U energies of oxides from LDA/GGA energies of free atoms? Does it make sense to use LDA+U/GGA+U for free atom calculations? Thanks, Zsolt
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