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
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hanhan
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relaxation calculations with NELECT set
Last edited by hanhan on Wed Jun 15, 2011 1:03 pm, edited 1 time in total.
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tlchan
relaxation calculations with NELECT set
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.
Last edited by tlchan on Sat Jun 25, 2011 5:44 pm, edited 1 time in total.