[Pw_forum] EE

[ali kazempour]

I have one extra charge in supercell, and I did a calculation to get total energy with(DCC correction) and without  EE correction , but both of them are same. How can I put threshold  on these parameter to include the ee correction.? How can I trust the results come from ee correction? I mean how can I optimize the ee total energies?
Second question is : when I plot the average of total potential in a supercell for neutral defect and charge defect (for example in Z direction) I observe that the potential has constant shift w.r.t to each other. Is it  the potential allignment(Delta_V) that people use in defect formation energy  for charge systems or not? 
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



      
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