[Pw_forum] charge state

[ali kazempoor]

Dear users
In simulation of charged defect in bulk  ,makov-payne correction are used. But the terms that add to correct the total energy need to count madeulun constant. I study TiO2 in tetragonal cell( the size of cell is 2*2*3). How can I obtain madeulung constant?
thanks  a lot

Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran. Tel-1: +98 311 391 3733
Fax: +98 311 391 2376 Tel-2: +98 311 391 2375


      
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