[Wien] Bad formation energies for the charged vacancies

[Peter Blaha]

As mentioned before, the potential (and thus the density) should be ok.

With respect to forces I'd suggest you run a simple test. Take a simple compound which has forces,
charge it, and compare the forces and the total energy.

You can test it even better by taking eg. your GaN, reduce the symmetry and displace the two
atoms against each other (put N at .25-d,.25-d,.25-d; where d is a small value (ranging from eg. 0.03 to -0.03
in steps of 0.01). Calculate the total energy as function of displacement and compare with the forces....

I have another question on the topic. Does this problem also affectthe other quantities such as electron density, DOS and forces? If Ineed to perform a geometric 
optimization after I have added a charge,should I also apply the correction to the forces in order to get thecorrect ground state?
> with kind regards,Yurko
> 
> -- Yurko (aka Yuriy, Iurii, Jurij etc) NatanzonPhD studentDepartment for Structural Research (NZ31)Henryk Niewodniczański Institute of Nuclear PhysicsPolish Academy of Sciencesul. Radzikowskiego 152,31-342 Krakow, PolandE-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com_______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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