[Wannier] Different lattice parameters for wave functions using DFT and Wannier functions
Payal Wadhwa
payal.wadhwa at iitrpr.ac.in
Thu May 27 07:55:26 CEST 2021
Dear Wannier experts,
I was trying to calculate the MLWFs using Wannier90. I found that the
lattice parameters for WFs using Wannier90 are very different than the ones
obtained using DFT. Is it ok or there is some problem.
Further, when I tried to plot the WFs using xcryden then these are found to
be translated by some distance than the home unit cell. Is it possible to
shift it into the home unit cell?
Kindly suggest me the same.
Thank you in advance!
With regards,
Payal
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20210527/ebabcb0e/attachment.html>
More information about the Wannier
mailing list