Tag Info

Accepted

• 10.2k

Different band gap observed in unitcell and in the supercell

First off, those values are pretty close, probably within the accuracy of your method (I assume DFT). Notice that you state all input parameters stay the same except that cell size. However, some ...
• 338

Supercell model for a disordered system in phonon calculations using the harmonic approximation

If you have a system without periodicity like your disordered solid solution, then you should use a $1\times1\times1$ $\mathbf{q}$-point grid for a phonon calculation (equivalent to a $1\times1\times1$...
• 10.2k
Accepted

Energy per unit cell in NWChem differs for different supercells despite the same k-points density

It turns out, that NWchem do not support K-points with Gaussian basis. The nwpw section in my input files, that contains the K-point grid specification, actually ...
• 430

What is the meaning of the "PRIMCELL.vasp" file generated by VASPKIT tool during bandstructure inputs generation?

I have never used VASPKIT, so my answer is of a general nature. If you have a $4\times4\times1$ supercell of a perfect crystal, you have redundant information ...
• 10.2k

What is the meaning of the "PRIMCELL.vasp" file generated by VASPKIT tool during bandstructure inputs generation?

I assume that you are considering 2D materials. In short, you can use the undoped primitive cell to generate a k-path to plot the band structure of your $4\times4\times1$ supercell with doping. Why ...
• 13.6k

How to make left and right handed material interface using python

CIF2Cell (only about generating supercells) CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The ...
• 18.7k

Help understanding square root notation of supercell

If you want to achieve this using VESTA you can follow what Shahid said in his answer but you have to keep in mind how lattice vectors are defined in VESTA which in turn will change the rotation ...
Accepted

How to sort a supercell for a molecular crystal?

ASE can be used to achieve what you require. Basically we need to: Read the structure. Determine the molecules using neighborlist class in ASE. Sort each of the molecules in the required manner using ...
• 1,184