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<p>Dear Alex,</p>
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<p><span>> 2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available?</span><br>
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<p>Please see the Appendix in this paper: <a href="https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402" class="OWAAutoLink" id="LPlnk741925" previewremoved="true">
https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402</a></p>
<p><br>
</p>
<p>Currently there is no example in QE. However, if you want to use this feature then simply set
<span>diag_basis</span>=.true. in the input file of the projwfc.x program. Also note that since this is a new feature it is in the experimental stage, i.e. it should work properly but please check carefully the results and report to this forum if you find something
weird.</p>
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<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Aleksandra Oranskaia <aleksandra.oranskaia@kaust.edu.sa><br>
<b>Sent:</b> Monday, January 17, 2022 10:52:35 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] new qe superfeatures</font>
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<div>Hello dear users and developers,<br>
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<div><br>
</div>
<div>1) I just noticed a new feature with additional k-points for getting exx band dispersions. I am a bit confused: previously one had to use wannier90 trick for exx bands (<a href="https://mattermodeling.stackexchange.com/questions/1176/calculating-hse06-band-structures-on-quantum-espresso">https://mattermodeling.stackexchange.com/questions/1176/calculating-hse06-band-structures-on-quantum-espresso</a>)
as the bands require nscf calculations that were not doable with hybrid functionals in qe.<br>
</div>
<div>If now exx bands are possible to plot without the trick - can any basic example be provided<span class="gmail-Lm gmail-ng"></span>? Please.<br>
</div>
<div><br>
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<div>2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available?<br>
<br>
</div>
<div>Many thanks for your response!<br>
</div>
<div><br>
-- <br>
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<div>Best wishes,</div>
<div>Alex (<span style="border-collapse:separate;line-height:normal;text-align:-webkit-auto;text-indent:0px;border-spacing:0px"><span style="text-align:-webkit-auto">she/her/hers),</span></span></div>
<div>phd candidate in chemical sciences<br>
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)<br>
<a href="https://cpms.kaust.edu.sa/" target="_blank">https://cpms.kaust.edu.sa/</a></div>
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