[Wannier] wannier to nanotcad

Giovanni Pizzi giovanni.pizzi at epfl.ch
Sun Dec 16 19:09:41 CET 2018

Dear xiaoqiqu97,

Users asking questions in this forum should sign with their full name and their affiliation.

Regarding your question: matrix elements decay with distance, but typically do not go exactly to zero.
When using the matrix elements in other codes, these often can be required to have non-zero elements only up to a given distance. The flag you mention will set to zero any matrix element where the distance is larger that the value “dist_cutoff” when performing the Wannier interpolation (so you can check the convergence of the computed quantities as a function of this distance, for instance).

Giovanni Pizzi

Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL

On 16 Dec 2018, at 09:38, xiaoqiqu97 <xiaoqiqu97 at gmail.com<mailto:xiaoqiqu97 at gmail.com>> wrote:

Dear sir:
Recently, I learn about tutorial 14.
I am a beginer about wannier and nanotcad.
I can not understand about this:
the cutoff diatance:the largest distance between two WFs for which the Hamiltionian matrix element is retained and used. Units are Angstrom.

Could  you explain it in detail?
Thank for your help!

Wannier mailing list
Wannier at lists.quantum-espresso.org<mailto:Wannier at lists.quantum-espresso.org>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20181216/b38e19cf/attachment.html>

More information about the Wannier mailing list