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<p>Just some background:</p>
<p>The radial wavefunctions depend on energy, and this dependency
becomes larger further away from the nucleus.</p>
<p>We "linearise" this energy dependency (Taylor-series truncated
after the first term), which is fine for small spheres (and s,p
electrons). For large spheres and in particular for d and f
states, the linearization is not completely accurate and we can
add a "HDLO" (higher derivative LO, actually it is a second
derivative).</p>
<p><br>
</p>
<p>In WIEN2k_23 we improved the init script and added a "precision"
level, -prec 0-3. For -prec 2 and 3 HDLOs will be automatically
added.</p>
<p><br>
</p>
<p>For earlier versions, please read the UG (lapw1) how this can be
done manually.</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 17.05.2023 um 07:21 schrieb
delamora:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR06MB5311F82D637F82A14193E183CB7E9@SN6PR06MB5311.namprd06.prod.outlook.com">
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<div class="x_BodyFragment"><font size="2"><span
style="font-size:11pt">
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Dear Community,</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">When I have large R</span><span
style="font-size: 12pt;"><sup>mt</sup></span><span
style="font-size: 12pt;"> >2.3 I get a message that
I need to add lo (local orbitals), what I did was to
reduce R</span><span style="font-size: 12pt;"><sup>mt</sup></span><span
style="font-size: 12pt;"> = 2.3, and the message
disapeared.</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">I did this in order to avoid
the addition of these orbitals, since I did not know
how to include them.</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Now I see that "lo" are
important. What I do not see in the Usersguide 16.1 is
how to add them.</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">What I noticed is that in the
new WIEN2k 23.1 this is added with the "init".</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Where I can find these
details;
<br>
</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Are the "lo" included
automatically in the new WIEN2k versión?<br>
</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">How can these "lo" be added?<br>
</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;"><br>
</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Saludos</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;"><br>
</span></div>
<div class="x_PlainText elementToProof"><span
style="font-size: 12pt;">Pablo<br>
</span></div>
</span></font></div>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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</blockquote>
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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