<div dir="auto"><div>This is 95% not an indication of something wrong with your computer. The error is indicating that the 87th row/column of your Hamiltonian is too similar to another, so the Cholesky decomposition is failing. This most often occurs if you have a mistake in your case.in1 file, where some of the linearization energies are too close. If you have a bad potential (density) I think it can also occur.</div><div dir="auto"><br></div><div dir="auto">However, without more information it is hard to guess more. Perhaps save the version that went wrong and recreate it. It may not be safe to mix an old 17.1 version and 23.1, as some formats have changed.<br><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Mon, Mar 13, 2023, 23:33 delamora <<a href="mailto:delamora@unam.mx">delamora@unam.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Prof Blaha,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
Thank for your reply</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
When I ran the "<font size="2"><span style="font-size:11pt">siteconfig</span></font>" it would run without stoping not allowing me to compile the program, but now it does stop and it allows me to compile</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)">
But there is something wrong in my computer in the earlier 17.1 version<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
I try to run a system and it stops just after LAPW0;</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@delamora Na-prueb]$ run
<div> LAPW0 END</div>
<div>SECLR4 - Error</div>
<div>grep: lapw2*.error: No such file or directory</div>
<div><br>
</div>
<div>> stop error</div>
<div>[pablo@delamora Na-prueb]$ more lapw1.error </div>
<div> Cholesky INFO = 87</div>
<div> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.</div>
<div>[pablo@delamora Na-prueb]$ <br>
</div>
<div>--------------------------------------</div>
<div>So what are these errors? It seems that <br>
</div>
<div>Scalapack/LAPACK</div>
<div>has been corrupted</div>
<div><br>
</div>
<div>Pablo<br>
</div>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif;font-size:12pt;color:rgb(0,0,0)">
<br>
</div>
<hr style="display:inline-block;width:98%">
<div id="m_4952485900919394951divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> en nombre de Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a>><br>
<b>Enviado:</b> martes, 7 de marzo de 2023 06:13 a. m.<br>
<b>Para:</b> <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a> <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Asunto:</b> Re: [Wien] compiling the WIEN2k 23.1 version</font>
<div> </div>
</div>
<div><font size="2"><span style="font-size:11pt">
<div>> I downloaded the WIEN2k 23.1 version<br>
> I followed the instructions<br>
> <br>
> ......<br>
> <br>
> ./expand_lapw<br>
> <br>
> .siteconfig_lapw -update ../WIEN2k-21.1/<br>
> <br>
> but I did not compile it<br>
> so I restarted the procedure from the begining and when I came to this <br>
> last command<br>
> <br>
> .siteconfig_lapw -update ../WIEN2k-21.1/<br>
> <br>
> it was executed in one step, but I could not compile the program<br>
> So my question is how I compile it<br>
<br>
?????<br>
You should come into the main menue of siteconfig. Then just press<br>
R (compile/recompile).<br>
<br>
Make sure that ../WIEN2k-21.1 still contains proper WIEN2k_* <br>
configuration files.<br>
<br>
> <br>
> Pablo<br>
> <br>
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<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" target="_blank" rel="noreferrer">
http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" target="_blank" rel="noreferrer">http://www.imc.tuwien.ac.at</a><br>
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</blockquote></div></div></div>