Questions tagged [wannier90]
For questions related to the program wannier90, a program that calculates maximally localized Wannier Functions
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How to use SCDM-k method
Hello I have following questions on Wannier90:
If I want to produce Wannier functions for the bands in the range E1 to E2 eV, ...
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How to choose k grid and projections in wannier90
I am trying to calculate the Berry curvature of a material using Wannier90, and I have a few questions:
I have frozen bands below the Fermi level (using dis_froz_max) and have chosen dis_win_max as 30 ...
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projection problem in berry curvature calculation using Quantum ESPRESSO
sana@sana-H81M-P33-MS-7817:~/mos2/berrynoor$ wannier90.x mos2
mos2.amn has too many projections to be used without selecting a subset
Error: examine the output/error file for details
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Wannier90: assigning Wannier functions to entangled bands
I'm trying to use Wannier90 to calculate the Wannier functions of 4 entangled bands for a material I believe to be well-described by $sp^3$ orbitals. After pre-...
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The criterion about maximally localized Wannier function (WF)?
I heard that as the value of "num_iter(tag in wannier 90)" is higher, spread of Wannier function (=WF) is gradually lower in wannier 90. If so, is this procedure that minimize the spread of ...
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How to fix wrong number of k-points error in Qantum ESPRESSO while running pw2wannier90.x?
I found this error for running this HSE06 function in QE Wainner90.
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How to solve direct lattice error in Quantum ESPRESSO while running pw2wannier90.x?
This is my scf input file
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Wannier90 input file for QE output
I want to plot HSE band structure of g-C3N4 with Wannier90.
I have done the SCF calculation with Quantum_Espresso, but I don't know how to set the win and ...
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How should I use SIESTA and Wannier90 for calculation of a system with spin-orbit coupling?
I have tried to calculate for a system with spin-orbit coupling (SOC) using SIESTA and Wannier90, but an error
non-collinear spin not implemented yet
appears in a SIESTA output file. I would be very ...
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Berry curvature with wien2k+wannier90
I searched the tutorial of wannier90, and found the example18 iron which could be calculated Berry curvature by w90. However, this way used QE, I'd like to know how can I use wien2k + wannier90 ...
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Phonon calculations related problems
I am performing phonon calculations ph.x of CsPbBr3 primitive cell in QE v7.2 and it is taking a long time on ...
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wannier 90 error: Could not find projections block in wannier90.nnkp
I'm currently beginner using Wannier90. My target molecule is "EuTiO3".
The electron configuration of this molecule is as follows:
...
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wannier90 compilation error (MPI)
I tried to build wannier90 for parallel execution in a fedora system.
However, I encounter with the following issue repetitively.
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projected DOS with hybrid functionals using Quantum Espresso
I wish to compute the projected density of states for a system by employing hybrid functionals.
I am aware that the band structure can be computed using either the Wannier90 approach or using ...
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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 ...
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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 ...
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How to calculate kslice_b2 and kslice_b1 in wannierization?
How is reduced coordinates calculated in wannier90? examples 17- 18 , 29
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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 [closed]
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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