Dear Alexander, I can suggest that you ask a large amount of CPUs. Try reducing CPU number.
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 Sun, 12/7/08, Alexander Adler <materialsman at gmail.com> wrote: > From: Alexander Adler <materialsman at gmail.com> > Subject: [Pw_forum] Band Structure Diagram Error (In2O3) > To: pw_forum at pwscf.org > Date: Sunday, December 7, 2008, 1:48 AM > Hello everyone, > > I am trying to calculate the band structure for In2O3 > (Bixbyite structure, Ia-3) using PWSCF. > > I am familiar with the examples for Carbon and Silicon and > have run them successfully; however, this one is giving me > trouble. I run the self-consistent input first as usual for > automatic generation of k-points (4x4x4). Then, I run the > .nscf calculation and attempt to sample the high-symmetry > bands: > H: 0.5, -0.5, 0.5 > N: 0.25, 0.25, 0.25 > P: 0, 0, 0.5 > > However, I run into the error: > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from d_&_i : error # 1 > some nodes have no k-points > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > After extensive searching and manipulation of how the > k-points are sampled, I cannot determine what is going > wrong. > > Any advice, links, or suggestions would be greatly > appreciated. Thanks in advance. > > Alexander Adler > Department of Materials Science > Northwestern University > materialsman at gmail.com_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
