Hello Megha Sharma.

Probably it's because the order of the gamma points is not quite right.

I would guesse you should go from T_2 to Z, I'm guessing because the connection of the end of T_2 to the beggining of Z.

Please be free to send a reply if you need more help.

Best regards

Ricardo Tadeu

Thank you Ricardo Tadeu Maia for the suggestion.

The discontinuities are also present at the X, Z, and T_2 points.

I am wondering if the band structure is correct. I took the K-path from SeeK-path. Is there any other way to verify if I am using the correct K-path for my band calculations?

To check the path you can look at the paper by Stefano Curtarolo arXiv:1004.2974

There you will find the path for your Bravais lattice.

It looks like VASP misread your k-point list and changed the order of the points.

Could you share your KPOINTS file?

Thank you Roberto D'Agosta for the suggestion.

I tried to obtain the band structure using the K-path suggested in the article by Stefano Curtarolo (arXiv:1004.2974), but the band structure remained unchanged; the discontinuities persisted.

Tufan Roy I used the following KPOINTS:

K-Path

100

Line-Mode

Reciprocal

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.5000000000 0.0000000000 0.0000000000 X

0.0000000000 0.5000000000 0.0000000000 Y

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.0000000000 0.0000000000 0.5000000000 Z

-0.5000000000 -0.5000000000 0.5000000000 R_2

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.0000000000 -0.5000000000 0.5000000000 T_2

-0.5000000000 0.0000000000 0.5000000000 U_2

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.0000000000 0.0000000000 0.0000000000 GAMMA

0.5000000000 -0.5000000000 0.0000000000 V_2

Kindly che kpaths of your material from material studio and also check kpoints accordingly to poscar. This problem will be solved

I think there is a discontinuty at your KPOINTS file itself. In VASP KPOINTS should be (for the fig in your question)

1. G

2. X

3. X

4. G

5. G

6. Z

7. Z

8. G

9. G

10. T_2

and so on.

Dosyanızdaki kopukluk X noktasındaki düzensizlikten kaynaklanmaktadır.

Şükrü Aktaş Thank you for your suggestions.

Could you please advise on how to resolve this irregularity at X?

Regards,

Megha

Sorun başlangıçtaki gama ışınının yayılmasından kaynaklanmaktadır. Gama ışınları daha sonra dalga boyu ve hızı değişerek farklı ışın türü özelliği göstermiştir. (x ışını, alfa, beta, gama gibi). Bu nedenle aynı şekilde enerjisi de değişmiştir. Bu ışınlar arasında özelliğini yitirmeyen gama ışınlarının bir kısmının enerjisi ve dalga boyu, hızı korunmuş.