# Tag Info

Accepted

### Si energy band values are not matching with literature values

The y-axis corresponds to the direct eigenvalues from your DFT calculation. You need to set the valence band maximum to '0' manually. The DFT output of your calculation will give the highest occupied ...
• 2,931

### How to generate the high symmetry paths for band structure calculations?

If you are really interested in learning how to generate the path, I strongly advice you to avoid using any automatic tool like suggested in previous answers. In the Wiki page entitle Brillouin zone ...
• 19.3k

### How to generate the high symmetry paths for band structure calculations?

If the crystal unit cell is in a format readable by ASE, then you can use code that looks approximately like so: ...
• 1,346

### Labeling of high symmetry points in Brillouin zone

I think the naming conventions are standardized and people computing band structures employ them directly. I will break down the high-symmetry points for a 2-D brillouin zone and post very good ...
• 2,212

### Is there an energy gap correction factor that needs to be used in DFT calculations?

I would like to add a few clarifications to Jack's answer: Standard DFT calculations with fixed ionic positions are actually not even 0 K. A better way to describe them is that they are static ...
• 10.4k

### Is there an energy gap correction factor that needs to be used in DFT calculations?

Is this calculated indirect bandgap at room temp. or at 0K? QE is based on the density functional theory (DFT). DFT is a ground-state (0K) theory and hence the calculated bandstructure is 0K. If it ...
• 14k
Accepted

### conceptual problem about the energy band along the High symmetry point in the Brillouin zone

I will try to outline this in simple terms. There are certainly more rigorous explanations. The high-symmetry points in the Brillouin zone are those that remain physically identical when certain ...
• 856
Accepted

### Number of KPOINTS in irreducible part of Brillouin zone

It is not necessary to care about the total energy versus the number of k points in irreducible reciprocal space, which is closely related to the symmetry of the investigated structure. Of course, you ...
• 14k

• 10.4k

### k-points: Odd vs. Even

The reason why even number k-point grids are prefered in the case of some symmetries like FCC lattices is mainly due to the concept of the Irreducible Brillouin Zone (IBZ). Here is an example for FCC: ...
• 4,278

### 2D Brillouin zone generator

I didn't notice this before, but the link provided in the question can already be used to visualize any 2D Brillouin zone. Since you can define the ratio of b/a, and the angle between b and a, then ...
• 2,931
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### Generating a Gamma centered uniform k mesh in SIESTA DFT

The siesta kgrid specification looks like this: ...
• 1,814

### Translating fractional coordinates resulting from conventional cell and primitive cell

I've never done this before but here is my guess of how you can do it. If the numbers you posted are the unit cell axes vectors with a vector for each column then their direct matrices are. \tag{1}\...
• 341