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relaxation calculations with NELECT set

Posted: Wed Jun 15, 2011 1:03 pm
by hanhan
It is said in a calculation, NELECT can be set for a charged system. But we usually use it to do a static calculation.
So my question is: does a relaxation calculation with NELECT set(a charged system) give right results? Can the forces in the OUTCAR file be trust?
Thanks a lot!

relaxation calculations with NELECT set

Posted: Sat Jun 25, 2011 5:44 pm
by tlchan
For charged calculations, a jellium is added to neutralize the net charge in the unit cell. Technically, adding a jellium corresponds to adding a constant to the electrostatic potential in the Kohn-Sham equation, and a uniform shift of the eigenvalue spectrum. Hence, the jellium shouldn't affect the force. If you have doubt, you can check for the convergence of force with respect to cell size.