<html><head><style>p{margin-top:0px;margin-bottom:0px;}</style></head><body><div name='mp-default' style='font-family:돋움,Dotum;font-size:10pt;'><div> Dear Arash,</div><div>thank you for the reply.</div><div><br></div><div> Further on the projection I have noticed a detail about the k-mesh to converge and keep the spreads low.</div><div>Suppose that in case of no projection convergence is achieved and spreads Ω_D, Ω_OD are low; suppose that we achieve such result with a 3x3x1 k-mesh.<br></div><div>If we project along an axes (which define a bond) to see the diagonalisation of orbitals along that axis, covergence is not reached anymore.</div><div>Instead, a division of kz is needed to recover convergence and low values of Ω_D, Ω_OD.</div><div><br></div><div> Could you (or anyone else) comment on that? Is it a known, general and trivial fact?<br></div><div><br></div><div> Thank you!</div><div><br></div><div> Fabrizio<br></div><p><br></p><br></div><font style="font-family:돋움,Dotum;font-size:10pt;">----- Original Message -----<br>From : Mostofi Arash <a.mostofi@imperial.ac.uk><br>To : "Fabrizio Cossu" <cossu@kangwon.ac.kr><br>Cc : "wannier@lists.quantum-espresso.org" <wannier@lists.quantum-espresso.org><br>Sent : 2021-09-08 23:49:46<br>Subject : Re: [Wannier] definition of zaxis<br><br><br></font>
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Dear Fabrizio
<div class="">The zaxis in the projection input block should be specified in Cartesian coordinates so 1,1,1 corresponds to 1\hat{x} + 1\hat{y} + 1\hat{z}, where \hat{x}, \hat{y} and \hat{z} are the Cartesian unit vectors. </div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
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—<br class="">
Professor Arash Mostofi — <a target="_blank" 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 6 Sep 2021, at 07:53, Fabrizio Cossu <<a target="_blank" href="mailto:cossu@kangwon.ac.kr" class="">cossu@kangwon.ac.kr</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Dear Wannier90 users (and developers),</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">I have a very simple question: in re-setting the direction of the z axis in<span class="Apple-converted-space"> </span><a target="_blank" href="http://seedname.win/" class="">seedname.win</a><span class="Apple-converted-space"> </span>(within
the projection "environment"), shall we use cartesian units or lattice units?</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">For example, if we have a trigonal cell, and we want to set the direction of the z axis to (<b class="">a1</b>,<span class="Apple-converted-space"> </span><b class="">a2</b>,<span class="Apple-converted-space"> </span><b class="">a3</b>)
- the lattice vectors - shall we use</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">z=1,1,1</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">or</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">z=0.5,0.866,1</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">?</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Thank you in advance for your answer(s).</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Kind regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Fabrizio Cossu</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">--</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> department of physics,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Kangwon National University (Chuncheon branch)</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Chuncheon, Gangwon-do</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""> Republic of Korea<br class="">
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