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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!

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2 Answers 2

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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.

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  • $\begingroup$ @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, 2021 at 15:07
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First, the lattice optimization is performed, and then the atomic position is optimized. After the stable position is obtained, the static calculation can be performed, and then the k-point path is set to obtain the energy band.

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