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.out
I 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.
ws2.cry.band.in
Description: Binary data
ws2.cry.bands.in
Description: Binary data
ws2.cry.scf.in
Description: Binary data
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