Hi.
I am using the quantum espresso V.6.1. After doing plotband.x calculations, I am getting multiple .xmgr files. Why does this happen? I have provided K-points appropriately in my bands-input file. And when I did an example of Silicon from the tutorial, I got single .xmgr file. Is it a software issue or am I doing something wrong in my input details?
Please let me know if you need additional information than the details I already provided above.
Thanks in advance.
yes, it happens to me too, sometimes I got a single .xmgr file but in other cases, I got many files. Anyway, you can plot the band structure from .gnu data file. you need just to convert energy column from Ry to eV
Okay.
Thank you. Also. one can do it by plotting all the .xmgr files in one gnuplot command. I did that. I just wanted to know why I got those files.
I will try this way as well- by plotting .gnu data file
I know the post is over two years old but ran into the problem as well.
I found the solution via the tutorial (http://flex.phys.tohoku.ac.jp/QE/workshop_QE_2016/DFT-hands-on-nguyen.pdf) which indicated that both the scf.in and nscf.in calculations need to be performed before executing bands.x and plotband.x to obtain all data points in a single xmgr file.
Assuming you have already preformed the scf calculation, run pw.x with a nscf.in file with calculation='bands' and list the k_points! Then enter the bands.in and plotband.in files via bands.x and plotband.x respectively to obtain all the bands in a single xmgr file.
From my experience, running the bands.x program with just the scf.x calculation results in the multiple xmgr files.
Hope it helps!
- Badges
- Science topic
- Similar topics
- Computer Science and Engineering
- Software