Dear users,
I have been trying to understand the examples. Especially related to
initial projections.
My questions are also inspired by
https://lists.quantum-espresso.org/pipermail/wannier/2015-July/001044.html
====
Question 1
In the example 5 (related to the diamond) the initial guess is mentioned
as bond centered S orbitals.
Though carbon hybridization in diamond is SP3. therefore, Is it a good
choice C:sp3 as the initial guess?
(Further, when C:sp3 as the initial guess Im/re ratio of 8 WFs is become
one order higher than bond centered S orbital case.)
Question 2
In the example 13 (related to the CNT), Since C in CNT is sp2
hybridized, Is it reasonable to guess C :sp2 instead of bond centered s
like projections?
Question 3
Also I would like to know is there any systematical way to provide best
initial projections to .win?
===
Looking forward to hearing from you. Many thanks in advance
--
Thank You
Wenusara Satheekshana (BSc(Eng))
University of Moratuwa
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