On Wed, Oct 15, 2008 at 4:13 AM, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Dear Asa, > > A few comments on your input file. > > 1. UsXCrysDen have shown that, presumably, what you study is not a > monowire, it looks quite strange. Be sure that you have correct structure. > > 2. You use UltraSoft pseudopotentials, so ecutwfc should be around 10-12 > times of ecutrho. Hi, Eyvaz, I think you mistook ecutwfc and ecutrho . In US scheme, ecutrho should be four times of ecutwfc by default in QE. > 3. Again, you mean you have body centered orthorhombic structure, but > looking at the structure (by XCrysDen) there is no cell center. > > Bests, > Eyvaz. > > > ------------------------------------------------------------------- > Prof. Eyvaz Isaev, > Theoretical Physics Department, Moscow State Institute of Steel & Alloys, > Russia, > Department of Physics, Chemistry, and Biology (IFM), Linkoping University, > Sweden > Condensed Matter Theory Group, Uppsala University, Sweden > Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com > > > --- On Mon, 10/13/08, asa aravindh <asaaravindh at yahoo.co.in> wrote: > > > From: asa aravindh <asaaravindh at yahoo.co.in> > > Subject: [Pw_forum] scf-convergence > > To: pw_forum at pwscf.org > > Date: Monday, October 13, 2008, 3:28 PM > > Dear all.. > > I am trying to do scf calculation of an fe/co nanowire > > along the bcc (110) direction. > > However the calculation is not getting converged..after > > even 100 iterations.. the scf accuarcy is not reached and > > suddenly the program stops ... > > can anybody pls tell me if anything is wrong with my input > > file... > > the input file is attached > > any reply would be greatly appreciated > > regards, > > asa > > > > > > Add more friends to your messenger and enjoy! Go to > > > http://messenger.yahoo.com/invite/_______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hai-Ping Lan Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081015/afc7d71b/attachment.htm
