Skip to main content

Questions tagged [wannier90]

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

Filter by
Sorted by
Tagged with
1 vote
1 answer
16 views

wannier90 compilation error (MPI)

I tried to build wannier90 for parallel execution in a fedora system. However, I encounter with the following issue repetitively. ...
wenu's user avatar
  • 123
4 votes
1 answer
54 views

projected DOS with hybrid functionals using Quantum Espresso

I wish to compute the projected density of states for a system by employing hybrid functionals. For the total density of states, I am aware that this could be done using either the Wannier90 approach ...
ansonthms's user avatar
  • 971
4 votes
0 answers
68 views

How to Obtain the Zak Phase in Symmetric one-dimensional (1D) Systems?

In a symmetric 1D system, the intrinsic topological orders are characterized by the total Zak phase ($\gamma$) summed over all occupied states$$\tag{1}\gamma=\sum_{n}^{}\gamma_n$$where $n$ is the band ...
Jaafar Mehrez's user avatar
3 votes
0 answers
38 views

Z2 Topological Invariant for 2D Systems

$\mathbb{Z}_2$ topological invariant is typically calculated based on the parity of occupied bands at time-reversal invariant momenta (TRIM) in the Brillouin zone. The WannierTools docs states that we ...
Jaafar Mehrez's user avatar
3 votes
0 answers
25 views

How to calculate kslice_b2 and kslice_b1 in wannierization?

How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
aysha aftab's user avatar
3 votes
1 answer
83 views

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
  • 691
3 votes
0 answers
26 views

Kslice in brillioun zone [closed]

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
2 votes
1 answer
360 views

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
14 votes
1 answer
438 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
107 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 ...
user avatar
6 votes
0 answers
192 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
  • 2,601
8 votes
1 answer
1k 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
  • 2,601
8 votes
1 answer
2k 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 ...
Kieran's user avatar
  • 581
6 votes
0 answers
319 views

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
  • 2,601
6 votes
0 answers
84 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
  • 2,601
11 votes
1 answer
742 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
  • 749
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
  • 2,883
10 votes
1 answer
80 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
  • 2,883
9 votes
0 answers
384 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
  • 2,351
6 votes
1 answer
934 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
  • 2,883
10 votes
1 answer
280 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
  • 1,015
16 votes
0 answers
354 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
  • 2,883