Questions tagged [wannier90]

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

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

I am currently working on anomalous Hall conductivity calculations using both Wanniertools and wannier90. The output values from these calculations are provided in units of (Ohm$\cdot$cm)-1. I am ...
Alisufyan's user avatar
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1 vote
0 answers
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Kslice in brillioun zone

Can anyone help me about the same issue. How to find reduced coordinate of reciprocal lattice vector which defines kslice in brillioun zone?
Ayesha Aftab's user avatar
1 vote
1 answer
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Problem with k-points with pw2wannier

I am calculating the band structure using HSE06 using wannier method. I have manage to perform the scf calculations and first processing of wannier.x to generate the .nnk file. but when I run the ...
Mubarak Yagoub's user avatar
13 votes
1 answer
270 views

Why are maximally localized Wannier functions supposed to be real?

I am computing maximally localized Wannier functions (MLWFs) for several high-pressure phases of a system I am studying using wannier90. For some of these calculations, I see that the imaginary part ...
Rashid Rafeek's user avatar
6 votes
0 answers
93 views

Methods to build tight-binding models for realistic materials [closed]

I am aware that a standard way to build tight-binding models for realistic crystalline systems is by using the Maximally-localized Wannier Functions (MLWFs) as implemented in the Wannier90 Fortran ...
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5 votes
0 answers
153 views

How to find the reduced coordinates of reciprocal lattice vector which defines the kslice plane in first brillouin zone? [closed]

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 ...
UJM's user avatar
  • 2,521
7 votes
1 answer
522 views

How to select the projections and inner/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 a problem in setting the parameters like ...
UJM's user avatar
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8 votes
1 answer
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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 ...
Kieran's user avatar
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6 votes
0 answers
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How to plot Berry curvature flux by considering plane in momentum space? [closed]

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 ...
UJM's user avatar
  • 2,521
6 votes
0 answers
76 views

What computational steps needed to characterize the Weyl points? [closed]

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,...
UJM's user avatar
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10 votes
1 answer
609 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 &...
NTS's user avatar
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9 votes
2 answers
2k 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 ...
JensenPang's user avatar
  • 2,763
10 votes
1 answer
78 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 ...
JensenPang's user avatar
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9 votes
0 answers
288 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 ...
TribalChief's user avatar
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6 votes
1 answer
758 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 ...
JensenPang's user avatar
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10 votes
1 answer
217 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. ...
Atom's user avatar
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13 votes
0 answers
274 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 ...
JensenPang's user avatar
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