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://www.democritos.it/pipermail/pw_forum/attachments/20120409/74745f75/attachment.htm
