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 Niewodnicza?ski 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 -- ----------------------------------------- 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 -----------------------------------------
