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Hi Prof. Blaha,</div>
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<br>
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I tried from scratch with all default values in initso but I still have the same</div>
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problem. If I choose only one k-point (Gamma point or at another k-point</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">
in shifted mesh) there is a large difference in 1st eigenvalue in output1 and</div>
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outputso file. Then I tried to run a calculation with three k-points. It turns out</div>
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one of the three k-points have the 1st eigenvalue (-4.3 Ry) closer to that in </div>
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output1 file (-4.1 Ry) <span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">but for the other two k-points outputso starts with -9 Ry </span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">as before.</span><span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"> It looks like for some k-points spin-orbit part
is not working properly.</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"><br>
</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Thanks,</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;">Fhokrul</span></div>
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<span style="color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif; font-size: 12pt;"><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Sent:</b> Tuesday, April 24, 2018 2:33 PM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at<br>
<b>Subject:</b> Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation</font>
<div> </div>
</div>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt;">
<div class="PlainText">I just did a crude calculation with only 1 k-point. initso (with all
<br>
defaults only) and then run -i 1 -so<br>
<br>
No problem.<br>
----------------------------<br>
<br>
Somewhere these eigenvalues at -7 and more Ry must come from.<br>
<br>
The scf1 (output1 files show as expected the lowest eigenvalues around <br>
-4 Ry originating from Cd-4p states.<br>
<br>
Your outputso files show for ALL k-points eigenvalues starting at -9 Ry ??<br>
<br>
Mine don't do this, but as expected they split into -4.4 and -3.9 (3/2 - <br>
1/2 splitting like in the free atom.<br>
<br>
-----------<br>
I suggest you try again from scratch.<br>
<br>
On 04/24/2018 10:32 AM, Md. Fhokrul Islam wrote:<br>
> Hi Prof Blaha,<br>
> <br>
> <br>
> I tried by removing RLOs from As but I still get the same semicore error <br>
> in the 1st scf cycle.<br>
> <br>
> I have done many calculations with GaAs before with RLOs for As but I <br>
> didn't have any<br>
> <br>
> problem.<br>
> <br>
> <br>
> I also tried with different Rmt, and even a different Cd3As2 structure, <br>
> but I still get the<br>
> <br>
> same error. Is there any other parameter I should change?<br>
> <br>
> <br>
> <br>
> Thanks,<br>
> <br>
> Fhokrul<br>
> <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> ------------------------------------------------------------------------<br>
> *From:* Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of <br>
> Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
> *Sent:* Monday, April 23, 2018 8:57 AM<br>
> *To:* wien@zeus.theochem.tuwien.ac.at<br>
> *Subject:* Re: [Wien] 'LAPW2: semicore band-ranges too large error' for <br>
> spin-orbit calculation<br>
> Remove the RLOs from As. There are no semicore As-p states.<br>
> <br>
> -- <br>
> <br>
> P.Blaha<br>
> --------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
> Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
> WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
> --------------------------------------------------------------------------<br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: blaha@theochem.tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
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