Questions tagged [wannier90]
For questions related to the program wannier90, a program that calculates maximally localized Wannier Functions
12
questions
5
votes
0
answers
46
views
How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone?
I am trying to get the Fermi contour lines of an FCC crystal system. For this, I am trying to use the wannier90 program. I have already done the wannierzation part successfully. Now I am trying to get ...
- 2,339
3
votes
0
answers
26
views
How to select the projections and inner and outer window for wannier90 calculations?
I am new to wannier90 calculations. I am trying to obtain the wannier functions and wannier interpolated band structure. But I am having the problem in setting the parameters like ...
- 2,339
8
votes
1
answer
180
views
Berry Curvature with VASP+WANNIER90
I searched in the tutorials in WANNIER90 and example 18 says that the calculation of the Berry curvature requires the "recent version of the pw2wannier90 ...
- 83
6
votes
0
answers
76
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 ...
- 2,339
6
votes
0
answers
55
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,...
- 2,339
9
votes
1
answer
372
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 &...
- 687
9
votes
2
answers
775
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 ...
- 2,673
10
votes
0
answers
59
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 ...
- 2,673
9
votes
0
answers
160
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 ...
- 2,091
6
votes
1
answer
349
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 ...
- 2,673
10
votes
1
answer
119
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. ...
- 905
12
votes
0
answers
146
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 ...
- 2,673