EDIFF

[mgarcia]

Hello,

I have one small question. I am converging a calculation with a positive EDIFF (meaning that the calculation will stop when the difference in the energy between two ionic steps is less than EDIFF). However, even if the criterium is fulfilled several times (I check it in the OSZICAR, line where 'dE' is shown) the calculation does not stop. Is this because in the case of positive EDIFF there is another quantity that VASP checks in order to stop the calculation?

Thank you

[mgarcia]

Hi,
Indeed I referred to EDIFFG (the criterium for the ionic steps) and no to EDIFF (I did not write it correctly in the previous post).

[Neutrino]

Hi magarcia,

I think you mean EDIFFG instead of EDIFF, right ?


Mostafa