<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Arash,<div class=""><br class=""></div><div class="">Thanks for your kind reply. Along your explanation you make the example of focusing / excluding attention to isolated groups of bands, like valence or conduction bands of a semiconductor. But but my concern is on whether exclude_bands is an effective, equivalent way of separating entangled bands. From the definition of exclude_bands in the W90 User Guide, Sec 2.6.6, it seems implicit that I could *always* use exclude_bands (instead of defining energy windows) regardless of whether the bands are entangled or are part of an isolated group. Is this correct?</div><div class=""><br class=""></div><div class="">(I’d like to extract four MLWFs associated with the first four conduction bands that are entangled to higher bands)</div><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Temok</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Mar 3, 2016, at 04:51, Mostofi, Arash <<a href="mailto:a.mostofi@imperial.ac.uk" class="">a.mostofi@imperial.ac.uk</a>> wrote:</div><br class="Apple-interchange-newline"><div class="">
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Dear Salazar,
<div class="">The exclude_bands list is used to tell the electronic structure code to avoid calculating the matrix elements associated with certain bands that you know you are not going to be interested in. As such, it is a less flexible way of focussing your
interest on, e.g., the valence vs conduction bands of a semiconductor than simply computing all of the overlaps (i.e., including all the bands) and using the energy window parameters. Conversely, there are cases in which exclude bands can be useful, e.g.,
by saving computational time in avoiding the calculation of overlaps that you know are not of interest.</div>
<div class="">Hope this helps,</div>
<div class="">Arash</div>
<div class=""><br class="">
<div class="">
<div class="">
<div class="">—</div>
<div class="">Arash Mostofi — <a href="http://www.mostofigroup.org/" class="">www.mostofigroup.org</a></div>
<div class="">Reader in Theory and Simulation of Materials</div>
<div class="">Imperial College London</div>
<div class="">Director, Thomas Young Centre @Imperial</div>
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<blockquote type="cite" class="">
<div class="">On 2 Mar 2016, at 15:05, Cuauhtemoc Salazar <<a href="mailto:salazar@physics.utoronto.ca" class="">salazar@physics.utoronto.ca</a>> wrote:</div>
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<div class="">Dear All,<br class="">
<br class="">
I wonder if setting <br class="">
exclude_bands <br class="">
to a proper range of bands is equivalent to (i.e. can be used instead of) <br class="">
dis_win_min<br class="">
dis_win_max<br class="">
dis_froz_min<br class="">
dis_froz_max.<br class="">
<br class="">
I am interested in extracting MLWF's associated to the 4 upper valence bands and the first 4 conduction bands of a semiconductor.<br class="">
Those 4 conduction bands are entangled with higher energy bands.<br class="">
<br class="">
Thanks,<br class="">
Salazar<br class="">
<br class="">
PhD Candidate<br class="">
Physics Department<br class="">
University of Toronto<br class="">
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