Hello, I hope I am responding to the digest properly. Please feel free to correct me if I'm mistaken.
The odd thing about the band structure diagram error is that I get the error even when running on a single processor. Any thoughts here? -Alexander Adler Northwestern University - - Materials Science and Engineering Department Begin forwarded message: > Message: 6 > Date: Sat, 6 Dec 2008 15:18:20 -0800 (PST) > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com> > Subject: Re: [Pw_forum] Band Structure Diagram Error (In2O3) > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <45286.24997.qm at web65714.mail.ac4.yahoo.com> > Content-Type: text/plain; charset=us-ascii > > 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_______________________________________________ > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081207/096bc687/attachment-0001.htm
