[Pw_forum] Band Structure Diagram Error (In2O3)

[Alexander Adler]

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_______________________________________________
>
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