[Wien] cohesive energy

Zsolt Rak zsolt.rak at gmail.com
Thu May 12 17:37:18 CEST 2016


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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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