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10 votes
Accepted

Does the spin polarised DFT calculation mean broken time reversal symmetry?

Yes, broken symmetry solutions do break time-reversal symmetry, and that's one of the reasons why they are unphysical when the total magnetic moment of the system is 0 (although they are physical when ...
wzkchem5's user avatar
  • 9,670
5 votes
Accepted

Band structure of Weyl semimetal?

A Weyl point does indeed have linear dispersion. The effective mass tensor you are using $\frac{1}{m^*_{ij}}\propto\frac{\partial^2\varepsilon(k)}{\partial k_i \partial k_j}$ is not really well-...
jgw's user avatar
  • 291
4 votes
Accepted

What are the precise forms for the SU(2) and rotation matrices in VASP?

The answer you got on the VASP forum here (thank you for giving us that in your question!) said to look in spinsym.F but was not clear at all, especially due to the ...
Nike Dattani - No Free Time's user avatar
4 votes

How to choose half-Brillouin-zone (HBZ) in Fukui & Hatsugai's numerical scheme for the Z2 invariant?

I think I figured this out. For most practical purposes, I think it is fine to just choose $-\pi\leq k_x\leq \pi$ and $0\leq k_y\leq \pi$ (half-BZ, with exact ranges depending on the model). I think ...
3 votes
Accepted

How to convert a SMILES into a LAMMPS or GROMACS input file?

Obtaining 3D structures from SMILES is reasonably easy. There are many tools, some of which are written in Python, that allow you to do this. RDKit comes to mind, you can see this answer for an ...
Bdrs's user avatar
  • 251
2 votes

Given a .gro file of a monomer, how to polymerize it?

Regardless of whether you just want to build a 3D structure of PEG20 (which requires only the .gro file), or actually simulate it (which requires both, a .gro file and a topology), I wouldn't start ...
Bdrs's user avatar
  • 251
2 votes

Given a .gro file of a monomer, how to polymerize it?

I would like to suggest any easy tools for this if you don't want to code. You can use CHARMM Polymer builder for this purpose. In CHARMM Polymer builder, under a single chain, look for Polyethylene ...
Roshan Shrestha's user avatar
1 vote

How to convert quantum anomalous Hall conductivity values from (Ohm.cm)-1 to e2/hc?

The unit conversions The SI base units for Ohms are: $$ \Omega = \frac{\textrm{kg}\cdot \textrm{m}^2}{\textrm{s}^3\cdot \textrm{A}^2}\tag{1} $$ Since 1 Joule is: $$ \tag{2} \textrm{J} = \frac{\textrm{...
Nike Dattani - No Free Time's user avatar

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