[Pw_forum] Band Structure Diagram Error (In2O3)

[Alexander Adler]

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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