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. 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
