I tried to use the vasp input file from CdS’s page to calculate the band gap, but my result is about 2eV, and the band gap from the webpage of CdS is 1.12eV. Is this a mistake?

hi @Alma

Would you share the details of how you ran the calculation? e.g. which POTCARs did you use? and how did you obtain the band gap?

FYI, the input set on the webpage is for structural relaxation, which should give a similar band gap, but not the most accurate one.

In general, we shouldn’t give instructions of how to run VASP, but we are thankful for you input if it turns out to be an error!

We just reran the input set, and we got a bandgap of 1.18 eV. So maybe it is an issue with your calculation?

I am using VASP 6.3.0, I made a little modification to the original INCAR file to calculate DOS,

I didn’t calculate the band gap accurately, but it should be obvious the band gap is larger than 1.5eV.

Here I use p4vasp to load dos-vasprun.xml to see the DOS:

Due to I can’t upload the file I use, I create a GitHub repository to show the input files I use.

Here is the link:

Hi @Alma, I’m sorry but we can’t help with general advice for how to run VASP. The Materials Project has a small staff and we have to focus on website and data issues. I hope you can figure out your problem however, and good luck!