[Pw_forum] Bands calculation

[evan]

Dear QE Users

I am a beginner of using the QE software, I have searched the forum for the procedures of band calculation, and I have two questions about this topic.

1)     As shown in ~/espresso-5.2.0/PW/examples/example01, there is no nscf calculations when obtaining the band-structure of bulk Si, Al, Cu and Ni, the band mode calculation is directly connected with scf mode. However, it was said from the previous emails that the correct sequence of band calculation is that, scf-nscf-bands(all by pw.x executable), and then bands.x is employed for postprocessing.

2)     What is the difference between the nscf and bands calculation modes. What I have seen the input files are almost all the same except the “calculation” variable, and the k points are sampled along high symmetry lines of the crystal. So, can you tell their functions in obtaining the band structure.


Any suggestion or comments is appreciated. Thank you in advance.

Regards

Evan

University of South China 
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