[Pw_forum] How to achieve the convergence of Ecutrho?

[陶鹏]

Dear all,

I've asked sevral people about the convergence criteria of Ecutrho test. They point out that the convergence will be achieved when the difference between two adjacent scf calculation is smaller than 0.1 meV. However, they are not very sure about the step length. From my view, the step length may pose huge effects on our calculation. Consider the cases of step lengths are 100 Ry and 0.00001Ry respectively, the latter will be convergent immediately while the former will not be so fast.

For the resons above, I'm really confused now. And could any nice guy show me the strict judgement of the convergence for Ecutrho? Thank you very much!

Yours,
Plato Tao
 
--
-------------------------------------------------------------------
PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
-------------------------------------------------------------------