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 ...
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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?
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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 ...
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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 ...
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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 ...
user5405
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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 ...
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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 ...
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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 ...
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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 ...
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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,...
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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 &...
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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 ...
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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 ...
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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 ...
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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 ...
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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. ...
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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 ...
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