[Pw_forum] average

[ali kazempour]

 Hi ALL
I am doing defect charged calculation and to compute the correct defect formation energy we need to also enter (delta-V) that is the difference between VBM in defect and perfect supercell. I calculte the average of potential in one unit cell of perfect , neutral and charged defect and saw that the microscopic average of potential in Z direction shift in these case smoothly . My question is how can I use such kind of observation in average of these potentials to correct the formation energy?
thanks a lot
Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091123/ea3b7982/attachment.html>