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Ciao Lorenzo,
<div class="">actually, there is such an automatic solution to your problem, without invoking Wannier functions. In the past two years we have introduced a procedure based on the direct projection of the DFT wavefunctions onto the pseudoatomic orbitals of the
pseudopotentials that allows to generate an exact local representation of the Hamiltonian that can be used for many purposes, including interpolation on ultra-fine k-meshes.</div>
<div class="">The procedure is coded in the WanT package and it will also be released soon as a module of AFLOWπ, a medium-throughput framework developed by Marco Fornari’s group within the
<a href="http://aflow.org" class="">AFLOW.org</a> consortium.</div>
<div class="">As for the papers:</div>
<div class="">
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>Luis A. Agapito, Andrea Ferretti, Arrigo Calzolari, Stefano Curtarolo and Marco Buongiorno Nardelli, Effective and accurate representation of extended Bloch states on finite Hilbert spaces,
Phys. Rev. B 88,165127 (2013).</div>
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>Luis A. Agapito, Sohrab Ismail-Beigi, Stefano Curtarolo, Marco Fornari and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonian Matrices from Ab-Initio Calculations: Minimal
Basis Sets, Phys. Rev. B93, 035104 (2016) also at <a href="https://arxiv.org/abs/1509.02558" class="">https://arxiv.org/abs/1509.02558</a></div>
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>Luis A. Agapito, Marco Fornari, Davide Ceresoli, Andrea Ferretti, Stefano Curtarolo and Marco Buongiorno Nardelli, Accurate Tight-Binding Hamiltonians for 2D and Layered Materials, Phys.
Rev. B 93, 125137 (2016) also at <a href="https://arxiv.org/abs/1601.02657" class="">https://arxiv.org/abs/1601.02657</a></div>
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>Pino D'Amico, Luis A. Agapito, Alessandra Catellani, Alice Ruini, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli, Arrigo Calzolari, Accurate ab initio tight-binding Hamiltonians:
effective tools for electronic transport and optical spectroscopy from first principles, arXiv <a href="https://arxiv.org/abs/1608.05685" class="">https://arxiv.org/abs/1608.05685</a></div>
<div class="">Hope this helps,</div>
<div class="">marco</div>
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<div class="">PS this technique is also the foundation for the ACBN0 functional that we have developed:</div>
<div class="">
<div class=""><span class="Apple-tab-span" style="white-space:pre"></span>Luis A. Agapito, Stefano Curtarolo, and Marco Buongiorno Nardelli, Reformulation of DFT+U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery, Phys. Rev.
X 5, 011006 (2015)</div>
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<blockquote type="cite" class="">
<div class="">On Sep 30, 2016, at 4:34 AM, Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" class="">nicola.marzari@epfl.ch</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class="">On 30/09/2016 08:11, Lorenzo Paulatto wrote:<br class="">
<blockquote type="cite" class="">On Thursday, 29 September 2016 22:45:19 CEST Paolo Giannozzi wrote:<br class="">
<blockquote type="cite" class="">2. interpolate wavefunctions to a denser grid of k-points, adding the<br class="">
missing bands if needed.<br class="">
</blockquote>
<br class="">
Do you have any idea about how this could be done? We've had a little<br class="">
brainstorm with Paolo Umari and Jonathan Yates a few weeks ago, about how to<br class="">
do this with Wannnier functions, and it turns out that it is actually really<br class="">
difficult!<br class="">
<br class="">
cheers<br class="">
</blockquote>
<br class="">
<br class="">
Hi Lorenzo,<br class="">
<br class="">
well, I guess really difficult you mean to make it automatic, correct?<br class="">
Automatic wannierization/disentanglement without any human intervention<br class="">
is a bit tricky, but in part is also due to the fact that we never put<br class="">
a serious effort in it. A few other groups are working on this, including<br class="">
Steve Louie in Berkeley, Eric Cances in Paris, and Stefano Curtarolo in <br class="">
Duke.<br class="">
<br class="">
Also, what about k dot p? Sandro Scandolo has a PRB from ~10-15 years ago<br class="">
on something similar.<br class="">
<br class="">
<span class="Apple-tab-span" style="white-space:pre"></span><span class="Apple-tab-span" style="white-space:pre"></span><span class="Apple-tab-span" style="white-space:pre"></span><span class="Apple-tab-span" style="white-space:pre"></span>nicola<br class="">
<br class="">
<br class="">
-- <br class="">
----------------------------------------------------------------------<br class="">
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br class="">
Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br class="">
<a href="http://theossrv1.epfl.ch/Main/Contact" class="">http://theossrv1.epfl.ch/Main/Contact</a>
<a href="http://nccr-marvel.ch/en/project" class="">http://nccr-marvel.ch/en/project</a><br class="">
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