My Community

Hello everyone,

I got the file ADSORPTION.dat generated by VASPKIT (read vasprun.xml, and operate as: 71-711-1), which can be used to picture adsorption spectrum. But I found that the energy range didn't cover the higher energies that I am interested. Which INCAR parameters should I change to make more energy data be recorded in ADSORPTION.dat (or vasprun.xml)?

In addition, I found that there are seven columns data in ADSORPTION.dat, which are "Energy, XX, YY, ZZ, XY, YZ, XZ". Which columns should be used to picture adsorption spectrum to compare with experiments?

Thanks.

Dear Jike Wang,

VASPKIT is a software package developed by an independent third-party research team.
As such, we do not possess the necessary resources or expertise to provide support regarding the use or troubleshooting of third-party software.
For any inquiries or technical assistance related to VASPKIT, please contact the VASPKIT development team directly.

Thank you for your understanding.