7
$\begingroup$

I want to do band structure calculation of Magnesium silicide for GGA in VASP. Can anyone please help how to do this by setting initial INCAR tags and KPOINTS file? Thanks!

$\endgroup$
2
$\begingroup$

I assume your structure is relaxed.

  • The 1st step: self-consistent calculation to obtain converged charge density (uniform K mesh).

  • The 2nd step: non-self-consistent calculation to obtain the eigenvalue along a high symmetry path by reading previous converged charge density.

PS: you can generate the high symmetry path with VASPKIT.

Hope it helps.

$\endgroup$
1
  • $\begingroup$ @Shalini: You accepted the answer, so why don't you upvote it? Your quesiton might have been featured on the network-wide "hot network questions" since Jack answered it so quickly, but this only happens if the answer has enough upvotes. I'm surprised I'm the only one that upvoted this! $\endgroup$ Mar 25 at 15:07

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.