[Pw_forum] convergence with ultrasoft pseudopotential

Alberto Milani alberto.milani at chem.polimi.it
Wed Mar 22 13:08:37 CET 2006


Dear all,
I am using ultrasoft pseudopotentials and I am testing the convergence of 
total energy for different values of ecutwfc and ecutrho.
For ecutwfc I have chosen different values between 20 and 50 Ry and for 
ecutrho both ecutrho=10*ecutwfc and ecutrho=12*ecutwfc.
In all cases, the energy does not converge within 10^(-3) Ry.
I guess that Increasing ecutwfc beyond 50 Ry does not make any sense with 
USPP.
What can I do? 
Should I change the USPP or generate another one which is more accurate for 
the case I am studying?
Or does anyone have any other suggestion?
Thanks in advance

A.M.



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