[Pw_forum] help on convergence
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" 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
[Pw_forum] help on convergence
On Sun, Apr 8, 2012 at 9:08 AM, bamidele ibrahim 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. this input aborts with an error message. axel. > > Adetunji Bamidele Ibrahim(PhD Student) > Department of physics,University of Agriculture, > Abeokuta, Ogun State,Nigeria. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] help on convergence
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/20120408/174c0151/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: TiO2D.scf.in Type: application/octet-stream Size: 611 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120408/174c0151/attachment.obj
