[Pw_forum] which is the local potential

[wujianchun]

Dear All,

 

I am calculating the formation energy of defects  by PWSCF. I want to correct the E_vbm(E_vbm is the energy of the valence band maximum) so as to cancel the background charge neutralizing the defective supercell at the charge state q, E_vbm=E_vbm(bulk)+deltaV. Here deltaV is the averaged difference between the local potentials far from the defect in the defective supercell and the corresponding ones in the perfect supercell. 

The question is which one, 1 total potential V_bare+V_H+V_xc, 11 the V_bare+V_H potential or 12 the electric field potential in plot_num, corresponds the above-mentioned "local potentials"?

 

PS: which is the unit of the potentials in the outfiles, eV or Ry?
Thanks!regardsJianchun Wu   
 

 
 		 	   		  
_________________________________________________________________
全新 Windows 7：简化您的日常工作。寻找最适合您的 PC。
http://www.microsoft.com/china/windows/buy/ 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091031/1273039e/attachment.html>