[Pw_forum] help on convergence

[GAO Zhe]

Dear Ibrahim
at least, you need to:
1, increasing your ecutwfc little bit, 25Ry is normally not good enough;
2, adding ecutrho, which should be equal to 8~12 times of ecutwfc, due to you were using ultrasoft pp
3, the most important one, you'd better add crystal after ATOMIC_POSITIONS, I remember the default one may be alat.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-04-08 21:08:47,"bamidele ibrahim" <bamideleibrahim at yahoo.com> wrote:

Dear all,
 I am working on TiO2 and running scf for this compound, i have not been able to get a convergence. I will be delighted if i can get help on this from any expert. I have with this mail the input file for the scf.
 
Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120409/74745f75/attachment.html>