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12 votes

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?

H2O has 10 electrons, two of which are oxygen 1s. This leaves you eight electrons. These eight electrons fit onto 4 spatial orbitals in a spin-restricted calculation for the singlet. Determining ...
Susi Lehtola's user avatar
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8 votes

Data format of wannier90_hr.dat from wannier90

The following code is a python function to read the wannier90_hr.dat, from which you should figure out its data structure. ...
Jack's user avatar
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6 votes

Data format of wannier90_hr.dat from wannier90

You can read the wanniertools code. In wanniertools, to calculate surface state, they write a surfstate subroutine in surfstate.f90 file. The slab Hamiltonian is restructured from a bulk Hamiltonian ...
LeiWang's user avatar
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6 votes

Why are maximally localized Wannier functions supposed to be real?

This is not a direct solution to your problem but a partial answer to your question Is there a reason for the MLWFs to be real at the global minimum?. Marzari and Vanderbilt first reported that We ...
Abdul Muhaymin -Free Palestine's user avatar
5 votes

Berry Curvature with VASP+WANNIER90

Yes, one can do the similar calculations with VASP. TL;DR. Check out my example 🔗here. There are two steps involved here, one is obtaining well localized Wannier functions and the other is using ...
Chengcheng Xiao's user avatar
4 votes

How to select the projections and inner/outer window for Wannier90 calculations?

Notes on my answer: I'll mainly link to arXiv versions of papers, but will also link the peer-reviewed version if the arXiv page doesn't do that itself. DFA means "density functional ...
elutionary's user avatar
  • 1,006
4 votes

Calculating the surface state with Wannier tools

Wannier90 might not be good at preserving the symmetry. But they probably include a few new methods to enforce symmetry in Wannier90.v.3.1.0. Maybe you can check this. ...
Bo Peng's user avatar
  • 675
4 votes

Is Wannier 90 computationally expensive to run?

Wannier90 should still scale cubically with size of the supercell, same as pw.x on Quantum ESPRESSO. Regarding the number of iterations needed, it depends on your system. Assuming you are generating ...
Xivi76's user avatar
  • 2,392
4 votes

wannier90 compilation error (MPI)

This problem is per see, not a bug in the code. The problem is that fortran does not, implicitly, enforce data-type similarity between arguments (much like C). However, this is not standard compliant (...
nickpapior's user avatar
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2 votes

Phonon calculations related problems

Replying to your comment above: of course you have to converge wrt. q-points! To answer your original question, of course you can calculate at Gamma only with DFPT as long as you only care about ...
Tyler Sterling's user avatar
1 vote

projected DOS with hybrid functionals using Quantum Espresso

As resolved in the comment, this particular error does not have anything to do with the functional being hybrid. This error occurs due to the pseudopotential choice. Not all pseudopotential files ...
Abdul Muhaymin -Free Palestine's user avatar
1 vote

How to convert quantum anomalous Hall conductivity values from ( to e2/hc?

The unit conversions The SI base units for Ohms are: $$ \Omega = \frac{\textrm{kg}\cdot \textrm{m}^2}{\textrm{s}^3\cdot \textrm{A}^2}\tag{1} $$ Since 1 Joule is: $$ \tag{2} \textrm{J} = \frac{\textrm{...
Nike Dattani - No Free Time's user avatar
1 vote

Problem with k-points with pw2wannier

I assume that you used open_grid.x in order to expand the k-point grid from IBZ to full BZ. In this case the k-point mesh should be taken from the output of open_grid.x. Also I found that when using ...
Leon A's user avatar
  • 101
1 vote

Is it possible to construct a tight binding matrix of high atomic layer thin film from the lower one?

Just to preserve ProfM's comments that seem to to answer the question: In principle yes, but its accuracy will depend somehow on the specific features of your current TB model and what you want for ...

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