Dear Kotagiri,

I think in XCRYSDEn software you can find K-point path in first brillouin zone.

Is it Free software or commercial?

Its free.

Http://www.xcrysden.org/

You can use this tool

http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-table?from=kv

on the Bilbao Crystallographic Server.

You can take a look at the paper:

Comp. Mat. Sci. 49: 299–312. 2010

High-throughput electronic band structure calculations: Challenges and tools

Wahyu Setyawana, Stefano Curtarolo

doi:10.1016/j.commatsci.2010.05.010

(Images are in the Wikipedia: http://en.wikipedia.org/wiki/Brillouin_zone)

Regards,

Camps

How can i install XCRYSDEn software ?

Dear Rehman, please go through the links.

http://www.xcrysden.org/doc/install.html

http://www.simunano.com/2016/04/how-to-install-xcrysden-in-linux.html

The simplest way is to visit Bilbao Crystallographic server,

http://www.cryst.ehu.es/cryst/get_kvec.html

Input the space group number, and you can get the high symmetric points as well as the Brillouin Zone, then you will know how to choose the path.

Kindly visit the site. It is simplest way to find high-symmetry paths. you can see the path also. You just have to upload your POSCAR/xcrysden/quantum espresso input.

https://www.materialscloud.org/work/tools/seekpath

Thanks

Dear All,

How does choose k-path for surface bandstructure for example 100, 110 and 111 etc. surface calculation. All database gives Brillouin Zone and high symmetric k-path for 3D bulk structure.

Thank You

Shilendra

To find the k-path of the surface you have to use the k-path of the obtained surface. Let's take the 111 cut of FCC. In this case, we get hexagonal shape of the surface. So we follow that path.

To find the k-path of the surface you have to use the k-path of the obtained surface. Let's take the 111 cut of FCC. In this case, we get hexagonal shape of the surface. So we follow that path

To find the k-path of the surface you have to use the k-path of the obtained surface. Let's take the 111 cut of FCC. In this case, we get hexagonal shape of the surface. So we follow that path.

Best

Hi,

I am running band calculation for Silicene (32 atoms) and I used 100 K pints but my valence band is moving up from the fermi level. What should i do? Should i try with more number of K points? If yes, how will i find values for k points?

Thanks,

Payal

You can follow

https://www.materialscloud.org/work/tools/seekpath

XCRYSDEN.

The very easy way is to plot xsf file of directly the input file of Quantm espresso using xcrysden and then it will give you brillouin zone of the material.

From there you can choose the high symmetry K-points.

Dear Kotagiri,

To find the k-points for band structure, the XCrySDen software is useful. So, check this out.

http://www.xcrysden.org/

http://www.xcrysden.org/doc/kpath.html

Hi,

Step by step process of accurate (both total and projected) DOS and band structure calculations using VASP and some ways of plotting the band structure and DOS of our system is explained in a Youtube video.

The link is:

https://www.youtube.com/watch?v=RYziHtNFaPs

Hello,

In band gap calculations is it possible to distinguish between Si[111] and Si[110] for example.

This may be obvious but how is it possible to read out the bandgap from different phases.

For example if I wanted to calculate Si [111] vs Si[110].

I am trying to represent how different phases will dominate in different morphologies but I don't know how to make a structure that is Si [111] vs whatever the natural crystalline file is showing.

I saw some articles saying that it might be done by specific k-points

I also saw some stuff on cutting slabs. Overall I am just not sure.

Hello everyone,

I've successfully done for calculating the band structure using QE. But, I get confused when I do plotting, how can we define the position of k -path in x-axis?

Thank you

These two are good links I found:

https://www.materialscloud.org/work/tools/seekpath

http://www.xcrysden.org/doc/kpath.html

Dear Dr K Ganga Prasad,

you can use these sites for seeking k-points-https://www.materialscloud.org/work/tools/seekpath

https://materialsproject.org/

http://www.xcrysden.org/doc/kpath.html

You need to know the first Brillouin zone which is a uniquely defined primitive cell in reciprocal space.

In photonics, one can use MPB documentation to study the band structure.