[Pw_forum] LDA+U calculation, difference in U values of one sort of atom.

Maxim maxim_espresso at mail.ru
Wed Oct 13 15:03:06 CEST 2010


Dear pwscf users,

I have obtained Hubbard U values for Ta atoms in Ta2O5 system. The
values are 1.9 eV and 2.8 eV for two not equivalent atoms. I am confused
about such relevant difference in the the values. As I understand
Hubbard U characterizes the sort of atom and its coordination should not
influence on the value.
Could you help me to figure out what is wrong?

Thank you in advance,
Maxim




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