Tieyuan BIAN

icon indicating a website link https://www.polyu.edu.hk/en/

icon company The hong kong polytechnic university icon location Hong kong icon location 2nd year PhD student in Hong Kong Polytechnic University. Interested in various topics in computation especially machine learning potential.

Results 5 issues of Tieyuan BIAN

How to change cutoff and displacement when using NEP potential to calculate phonon dispersion?

3 comment

Hi, I noticed that in GPUMD tutorial. The cutoff and displacement can be changed in `compute_phonon` keyword of run.in. However I did not see how to change this in mdapy...

Picture missing in documentation

Hi developers, It seems that some pictures in _Tutorials-Defining system_ and _Tutorials-2D Perovskite_ are missing. It is hard to know the bonding and connection introduced in these parts. ![8a539dba1cfcb530b5eb56677d7dc09](https://github.com/user-attachments/assets/226eb994-2b09-4b64-a8bd-125ebeb99c34) ![1728396070056](https://github.com/user-attachments/assets/d60550e9-83ae-42b5-882b-9f096fd83626)

Plot fermi2D failed: tuple index out of range

6 comment

Hi, I first filtered 21 bands from PROCAR, and then used following code to plot isoenergy fermi 2D surface. But it raise a index error: `IndexError: tuple index out of...

Fermi2D difference between different versions

1 comment

Hi everyone. I plotted using Fermi2D by three different versions of PyProcar with the same input files. Between versions 6.1.6 and 6.2.1, the differences mainly stem from: - Version 6.1.6...

How to modify the Display Range in the Graph

Hello developers, I used the following code to generate a plot. ```python import pyprocar import os dirname = "S-MBA-set2" spin_projection = "z" energy = 1.9 pyprocar.fermi2D( code="vasp", dirname=dirname, fermi=-0.2504, arrow_size=0.15,...