[Pw_forum] Band Structure Diagram Error (In2O3)

[Eyvaz Isaev]

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_______________________________________________
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