11 votes
Accepted

I generated Wannier centers but am having trouble understanding how they relate to the atoms in my system: there are more Wannier centers than atoms?

H2O has 10 electrons, two of which are oxygen 1s. This leaves you eight electrons. These eight electrons fit onto 4 spatial orbitals in a spin-restricted calculation for the singlet. Determining ...
  • 16.4k
8 votes

Data format of wannier90_hr.dat from wannier90

The following code is a python function to read the wannier90_hr.dat, from which you should figure out its data structure. ...
  • 14.6k
6 votes

Data format of wannier90_hr.dat from wannier90

You can read the wanniertools code. In wanniertools, to calculate surface state, they write a surfstate subroutine in surfstate.f90 file. The slab Hamiltonian is restructured from a bulk Hamiltonian ...
  • 361
5 votes

Berry Curvature with VASP+WANNIER90

Yes, one can do the similar calculations with VASP. TL;DR. Check out my example 🔗here. There are two steps involved here, one is obtaining well localized Wannier functions and the other is using ...
4 votes
Accepted

Calculating the surface state with Wannier tools

Wannier90 might not be good at preserving the symmetry. But they probably include a few new methods to enforce symmetry in Wannier90.v.3.1.0. Maybe you can check this. http://www.wannier.org/features/ ...
  • 675
4 votes
Accepted

Is Wannier 90 computationally expensive to run?

Wannier90 should still scale cubically with size of the supercell, same as pw.x on Quantum ESPRESSO. Regarding the number of iterations needed, it depends on your system. Assuming you are generating ...
  • 2,232
1 vote

Is it possible to construct a tight binding matrix of high atomic layer thin film from the lower one?

Just to preserve ProfM's comments that seem to to answer the question: In principle yes, but its accuracy will depend somehow on the specific features of your current TB model and what you want for ...

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