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Hi,
<div>The maximal localization criterion does result in mixing the occupied pi and sigma manifolds - there is a discussion in Sec III.A of Rev Mod Phys 84, 1419 (2012). You can usually achieve separation at the expense of also including the unoccupied pi* manifold
to give you an atom-centred and partly-occupied pz orbital on each C and a bond-centred sigma orbital on each C-H and C-C bond.</div>
<div>Best wishes,</div>
<div>Arash</div>
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<div>—</div>
<div>Dr Arash Mostofi — <a href="http://www.mostofigroup.org">www.mostofigroup.org</a></div>
<div>Imperial College London</div>
<div>Director, Thomas Young Centre @Imperial</div>
<div>Assistant Director, CDT in Theory & Simulation of Materials</div>
<div>Warden, Wilkinson & Weeks Hall</div>
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<div>On 24 Nov 2014, at 21:44, xiaochuan Ge <<a href="mailto:ustc.scgyer@gmail.com">ustc.scgyer@gmail.com</a>> wrote:</div>
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<div class="gmail_default" style="font-family:trebuchet ms,sans-serif">Dear all,<br>
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<div class="gmail_default" style="font-family:trebuchet ms,sans-serif">For example I have a conjugated carbon chain ( CH2-(CH)n-CH2) which I expect to show two types of wannier functions: Sigma-like orbitals sitting on carbon-hydrogen and carbon-carbon bonds,
and Pi-like orbitals that sits on two carbons. However, it occurs that wannier90 always mixes the Pi-like orbital with one of the sigma-like orbitals in order lower the localization. I understand this may produce more localized orbitals, but the shape of them
have less chemical meaning. <br>
<br>
What I would like to do is to separate the occupied KS orbitals into two manifolds: pi-like orbitals ( they look like the linear combination of Carbon-pz orbital), and the rest. Then when we I rotate the KS orbitals in order to produce Wannier functions I do
not mix the orbitals between these two manifolds. <br>
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I hope I have explained the question clear enough. Has this kind of thing or similar already been considered in wannier90? Would anyone suggest me how to achieve this? Thank you very much.
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<div dir="ltr">===================<br>
Dr. Xiaochuan Ge (Giovanni)
<div>Center for Functional Nanomaterials<br>
<div>Brookhaven national laboratory </div>
<div>===================</div>
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