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Dear WIEN2k community,
<blockquote type="cite"
cite="mid:SN6PR06MB531155A84F0B716050CDD476CBCF9@SN6PR06MB5311.namprd06.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
To optimize the internal coordinates by minimizing the forces it
should not do it with SOC.</div>
</blockquote>
<p>You can even switch on SO selectively for atoms, who do not have
forces, and switch it off for atoms with free positions.<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:SN6PR06MB531155A84F0B716050CDD476CBCF9@SN6PR06MB5311.namprd06.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
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Now my question is; I want to compare a system with
ferromagnetic and antiferromagnetic to see which one is more
stable. Can I do it after I incorporate SOC?</div>
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font-size: 12pt; color: rgb(0, 0, 0);">
</div>
</blockquote>
<p>Yes of course. Please use identical parameters when comparing the
energies. In particular the Emax in case.in1 affects E-tot and
should be chosen as high as possible and probably checked by
comparing the results for 2 different Emax.</p>
<p>In addition, if you have p-semicore states of heavy elements,
RLOs are beneficial to get better E-tot convergence.</p>
<p>Regards<br>
</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:SN6PR06MB531155A84F0B716050CDD476CBCF9@SN6PR06MB5311.namprd06.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">Saludos</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Pablo<br>
</div>
<br>
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</blockquote>
<pre class="moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
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