Hi Soumyadeep,
plenty of literature on this, but some cases are discussed in Sec III of
https://arxiv.org/abs/1909.00433
In a nutshell: for non-magnetic insulators, the localization functional
on the occupied bands seems to have one (or multiple, by symmetries -
think benzene) well defined global minimum - all others correspond to
messed-up phase factors, give rise to meaningless WFs, and those are not
real (i.e. they have an imaginary components). I cannot discount though
that e.g. during a mol. dyn. simulations one could find discontinuous
jumps in the MLWFs centers from one timestep to another.
For non-magnetic systems where you disentangle also the empty bands, you
can have more subtle, complex effects (see discussion above). In that
respect, it also dependes if we call maximally localized the global
minimum only, or also other local minima where WFs are real and look
meaningful.
For magnetic system, we have less case studies, and in general there are
already multiple local minima of the KS-DFT functional.
If anyone has experiences something different, welcome to mention it here.
nicola
On 09/03/2020 06:21, Soumyadeep wrote:
Dear All,
I have a query, is Maximally localized Wannier functions are unique
set of functions? I mean for a particular system only one set of MLWF is
possible or it can be many set depending on other factors?
Waiting eagerly for your reply.
with many thanks and best regards
Soumyadeep
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Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghos...@gmail.com, soumyad...@rrcat.gov.in
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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