[Wannier] [RE]Re: definition of zaxis
Fabrizio Cossu
cossu at kangwon.ac.kr
Sat Sep 11 02:00:20 CEST 2021
Dear Arash,thank you for the reply. Further on the projection I have noticed a detail about the k-mesh to converge and keep the spreads low.Suppose that in case of no projection convergence is achieved and spreads Ω_D, Ω_OD are low; suppose that we achieve such result with a 3x3x1 k-mesh.If we project along an axes (which define a bond) to see the diagonalisation of orbitals along that axis, covergence is not reached anymore.Instead, a division of kz is needed to recover convergence and low values of Ω_D, Ω_OD. Could you (or anyone else) comment on that? Is it a known, general and trivial fact? Thank you! Fabrizio----- Original Message -----From : Mostofi Arash <a.mostofi at imperial.ac.uk>To : "Fabrizio Cossu" <cossu at kangwon.ac.kr>Cc : "wannier at lists.quantum-espresso.org" <wannier at lists.quantum-espresso.org>Sent : 2021-09-08 23:49:46Subject : Re: [Wannier] definition of zaxis
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Dear Fabrizio
The zaxis in the projection input block should be specified in Cartesian coordinates so 1,1,1 corresponds to 1\hat + 1\hat + 1\hat, where \hat, \hat and \hat are the Cartesian unit vectors.
Best wishes,
Arash
—
Professor Arash Mostofi — www.mostofigroup.org
Director, Thomas Young Centre @Imperial
Imperial College London
On 6 Sep 2021, at 07:53, Fabrizio Cossu <cossu at kangwon.ac.kr> wrote:
Dear Wannier90 users (and developers),
I have a very simple question: in re-setting the direction of the z axis inseedname.win(within
the projection "environment"), shall we use cartesian units or lattice units?
For example, if we have a trigonal cell, and we want to set the direction of the z axis to (a1,a2,a3)
- the lattice vectors - shall we use
z=1,1,1
or
z=0.5,0.866,1
?
Thank you in advance for your answer(s).
Kind regards,
Fabrizio Cossu
--
department of physics,
Kangwon National University (Chuncheon branch)
Chuncheon, Gangwon-do
Republic of Korea
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