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Maximally-localised Wannier functions

Wannier90 is a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This is done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost.

Furthermore, wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient.

Package version:1.2


 The Maximally-Localised Generalised Wannier Functions Code 
 Authors:      Arash A. Mostofi   (Imperial College London, UK)
               Jonathan R.


To run the examples, follow the instructions in the
Wannier90 Tutorial, which may be found in the 'doc'
directory of the Wannier90 distribution.

The examples are as follows:

Examples with A and M matrices provided

example01: Gallium Arsenide, valence bands

example02: Lead, 4 lowest states; Fermi surface

example03: Silicon, 4 valence bands + 4 conduction


WANNIER90 Calculation for bcc iron

to run

pw.x < iron.scf > scf.out
pw.x < iron.nscf > nscf.out

for spin_up

wannier90.x -pp iron_up
pw2wannier90.x < iron_up.pw2wan > pw2wan_up.out
wannier90.x iron_up

for spin_down

wannier90.x -pp iron_dn
pw2wannier90.x < iron_dn.pw2wan > pw2wan_dn.out     
wannier90.x iron_dn

NOTE: as this calculation does not include spin-orbit
coupling we compute the WF 


|               PL_assess.f90               |

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