6 votes

VASPKIT and SeeK-path recommend different paths. Which one to choose?

If you check out this picture of the Brillouin zone of a hexagonal cell, you can see points like L, A and H are defined for a 3D Brillouin zone. This is because the k-path finding algorithms are ...
CW Tan's user avatar
  • 1,034
4 votes

Modelling 2D semiconductor heterostructures including one magnetic layer with QE

Regardless of the type of material, using small smearing often helps in the convergence procedure. However, there are some caveats to look for. Always make sure that the smearing value is neither too ...
Abdul Muhaymin's user avatar
4 votes

LAMMPS calculated graphene thermal conductivity lower than expected

Your result is probably correct for this model. I'm actually not surprised that the thermal conductivity is much too low for graphene. The Airebo potential, being a classical atomistic potential, ...
WaterMolecule's user avatar
2 votes

How to query 2D materials on materials project?

To avoid running through all the ids every time a new material is added you can use your text file where you have saved the ids already. I have written helper functions that you can use to achieve ...
Vandan Revanur's user avatar
2 votes

How to stack graphene and hBN on top of each other?

Whenever you stack two or more materials with different cell parameter, you have to create a commensurate supercell. In most cases the supercell will not exactly commensurate with all the materials ...
Amir K's user avatar
  • 608
2 votes

Molecular dynamics method to simulate a simple fluid

Based on the comment by Magic_Number and the comment by B. Kelly, and the lack of response, and the OP not signing in for the last 7 months, I'll assume that it's enough to say that this link provided ...
2 votes

How to Create a 2D Structure of Boron (Brophene) using ASE?

You could define the formula for a graphene-like structure. For example, ase.build.graphene(formula='B2', a=2.46, thickness=0.0, size=(1, 1, 1), vacuum=None)
Changsu's user avatar
  • 21
2 votes

How to Create a 2D Structure of Boron (Brophene) using ASE?

As you said, borophene has the same structure as graphene. Then you can first build a graphene structure in ASE, then change every atom to boron, and scale the lattice parameters to be that of a ...
Shaun Han's user avatar
  • 1,550
1 vote

A cubic unit cell in DFT of volume 'V' has 'n' atoms in it, for an extended volume V' how many atoms would be there in the new volume?

Yes, the number of atoms as well as the energy are extensive so they obey the scaling relations $ n \to n'= \frac {V'} {V} n$ and $E \to E'=\frac {V'} {V} E$ where $n$, $E$ and $V$ are the original ...
Susi Lehtola's user avatar

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