[Pw_forum] Consulting for the calculation of band structure with pwscf

Ridwan Agbaoye agbaoyeridwan at yahoo.com
Fri May 6 12:56:43 CEST 2016

I just check through your input files and your post i do not seem to understand the particular question you are askingFor your band calculations, why did you choose only two kpoint path, otherwise you can select the kpath of your crystal structure on xcrysden and generate manual kpath for band calculations.
The following files will help you with high symmetry point for your crystal structure https://en.wikipedia.org/wiki/Brillouin_zone
High-throughput electronic band structure calculations 

Agbaoye Ridwan OlamideFederal University of Agriculture, Abiokuta 

    On Thursday, May 5, 2016 10:40 PM, "mpan2 at ncsu.edu" <mpan2 at ncsu.edu> wrote:

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Hi,I am trying to calculate the band structure of tungsten sulfide. Aattachments are my input files. I input these commands:
    pw.x <ws2.cry.scf.in> ws2.cry.scf.out    pw.x <ws2.cry.band.in> ws2.cry.band.out    bands.x <ws2.cry.bands.in> ws2.cry.bands.outI understand my k path in the second input file in not symmetric, and I am learning how to generate a symmetric path. But to my surprise, the k points in file ws2cry.dat have nothing to do with the k points in the second input file. I tried to modify the k points for both input files for multiple times, and I found the k points of ws2cry.dat depends on the first input file only, with some additionally points generated by ESPRESSO to satisfy symmetry. Besides, there are 26 bands in ws2cry.dat, which is different from my setting where nbnd = 28.I tried the band structure of fcc Cu before, and the k points in my dat file are identical with those in the band input file. I do not understand why it does not work for ws2.I am a beginner, and I really need your help. Please forgive me if you think my questions are too silly.Thank you for your help, and I am really looking forward to your reply.

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