relaxation calculations with NELECT set
Posted: Wed Jun 15, 2011 1:03 pm
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!
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!