[Wien] Bad formation energies for the charged vacancies

[Yurko Natanzon]

Dear Prof. Blaha,
I have another question on the topic. Does this problem also affect
the other quantities such as electron density, DOS and forces? If I
need to perform a geometric optimization after I have added a charge,
should I also apply the correction to the forces in order to get the
correct ground state?

with kind regards,
Yurko


-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodniczański Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com