Questions tagged [wannier90]

For questions related to the program wannier90, a program that calculates maximally localized Wannier Functions

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Berry Curvature with VASP+WANNIER90

I searched on the tutorials in WANNIER90 code and "example 18" says that the calculation of the Berry curvature requires the recent version of pw2wannier90 interface. In other words, it ...
5
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0answers
24 views

How to plot Berry curvature flux by considering plane in momentum space?

I want to plot the berry curvature flux by considering $k_x$ and $k_y$ plane in momentum space. I have experience running DFT calculations in Quantum ESPRESSO. I have tried reading the user manual of ...
6
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0answers
44 views

What computational steps needed to characterize the Weyl points?

I am trying to learn the characterization of Weyl nodes computationally. For this, I am using Wannier90 and Z2pack codes in interface with Quantum ESPRESSO. I have done scf, nscf, bands structure, DOS,...
9
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1answer
334 views

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?

I'm trying to calculate dipole moments from Wannier centers for the first time and there are basics I don't understand and can't figure out from online resources. The software I'm using has a simple &...
9
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2answers
530 views

Data format of wannier90_hr.dat from wannier90

I did a calculation on a bulk system with DFT and fit it with the tight binding matrix with wannier90. There is question on this. I try to write my own code to construct a slab tight binding matrix ...
9
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0answers
50 views

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

Given a tight binding matrix of a thin film system with a few atomic layers, is it possible to construct a tight binding matrix of higher atomic layers thin film from the lower one? For example, I ...
9
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0answers
119 views

How to interpret WannierTools Python code that generates tight-binding model in the wannier90_hr.dat format? [closed]

I am getting myself acquainted with Wannier Tools. Wannier Tools requires two inputs, a wt.in file, and a .dat file. This ...
6
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1answer
222 views

Calculating the surface state with Wannier tools

Currently I met a problem when I calculate the surface state of a topologically non-trivial thin film system. I did a DFT calculation and fit the result with wannier function. The fitting looks pretty ...
10
votes
1answer
100 views

Is Wannier 90 computationally expensive to run?

I'm extremely new to the Wannier90 code. I was planning to install it on a workstation I have but I would be using the cores to run calculations using Quantum ESPRESSO. I have a few quad core i5 PC's. ...
11
votes
0answers
120 views

Calculating the Chern number on a 2D surface of a 3D insulator

I want to calculate the Chern number of a surface of 3D time reversal insulator. I know the 3D topological insulator is characterized by the Z2 index annd that the Chern number can be used to ...