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Dear Ghadiyali,
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<div class="">Our experience is that when computing Wannier functions for an isolated set of bands, setting the projections to “random” usually works just fine - in other words the minimisation is fairly robust to the initial guess for the WFs.</div>
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<div class="">When computing WFs for entangled bands, this is less true and it is usually important to provide both a set of projection centres that correspond to your chemical intuition for where the final WFs might be, and to adjust the frozen/inner and outer
energy windows appropriately to include the states that are needed in the final subspace. At the moment this needs some trial and error and experience, but we intend to work actively in the very near future on improving and automating this aspect.</div>
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<div class="">Best wishes,</div>
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<div class="">Arash</div>
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— <br class="">
Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London</div>
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<div class="">On 31 Mar 2017, at 10:19, Mohammed Ghadiyali <<a href="mailto:m786g@live.co.uk" class="">m786g@live.co.uk</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Hi All,<span class="Apple-converted-space"> </span></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I 'm trying to learn, how to use Wannier90 interface with Quantum ESPRESSO. The tutorial provided is great </div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">but <span style="font-size: 12pt;" class="">I 'm not able to understand as how to define the projections for a given system. Is there any<span class="Apple-converted-space"> </span></span><span style="font-size: 12pt;" class="">general </span><span style="font-size: 12pt;" class="">guide</span></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">lines or rules to follow. What as of now I understood is that the projections help to converge the system, but </span></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">that it self is a question of how?</span></div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">Regards,</span><br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Ghadiyali Mohammed Kader,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span style="font-size: 12pt;" class="">University of Mumbai.</span></div>
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<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">_______________________________________________</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<span style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; float: none; display: inline !important;" class="">Wannier
mailing list</span><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="mailto:Wannier@quantum-espresso.org" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">Wannier@quantum-espresso.org</a><br style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class="">
<a href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier" style="font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px;" class="">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a></div>
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