A strange problem!!!
Posted: Mon Jul 31, 2006 5:28 am
I used default EDIFF and EDIFFG to relax the atoms.
But, when the total energy change between two relaxation steps is less than 1E-3(I am sure I check it carefully),the calculation still continues... I don't know why?
But, when the total energy change between two relaxation steps is less than 1E-3(I am sure I check it carefully),the calculation still continues... I don't know why?