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Dr. Laurence Marks, Dr. Fabien Tran;<br>
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I found what the problem is; I have an old Fedora Linux and I need to update it</div>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de fabien.tran@vasp.at <fabien.tran@vasp.at><br>
<b>Enviado:</b> martes, 14 de marzo de 2023 02:42 p. m.<br>
<b>Para:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] compiling the WIEN2k 23.1 version</font>
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<div class="PlainText">Do not forget to upgrade to WIEN2k_23.2, in particular for systems with
<br>
atoms having a cubic point group.<br>
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On 14.03.2023 18:07, delamora wrote:<br>
> Thanks Prof. Marks,<br>
> <br>
> I ran the simple Na BCC and I got<br>
> <br>
> Cholesky INFO = 87<br>
> <br>
> Then Lu Hex<br>
> Cholesky INFO = 136<br>
> <br>
> also Cu FCC<br>
> <br>
> Cholesky INFO = 28<br>
> <br>
> So there is something wrong. Before I could run Na and Cu without<br>
> problem.<br>
> <br>
> I am not mixing 17.1 with 23.1, I just want to fix this problem<br>
> before I go forward.<br>
> <br>
> Pablo<br>
> <br>
> -------------------------<br>
> <br>
> De: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de<br>
> Laurence Marks <laurence.marks@gmail.com><br>
> Enviado: lunes, 13 de marzo de 2023 10:46 p. m.<br>
> Para: A Mailing list for WIEN2k users<br>
> <wien@zeus.theochem.tuwien.ac.at><br>
> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version<br>
> <br>
> This is 95% not an indication of something wrong with your computer.<br>
> The error is indicating that the 87th row/column of your Hamiltonian<br>
> is too similar to another, so the Cholesky decomposition is failing.<br>
> This most often occurs if you have a mistake in your case.in1 file,<br>
> where some of the linearization energies are too close. If you have a<br>
> bad potential (density) I think it can also occur.<br>
> <br>
> However, without more information it is hard to guess more. Perhaps<br>
> save the version that went wrong and recreate it. It may not be safe<br>
> to mix an old 17.1 version and 23.1, as some formats have changed.<br>
> <br>
> --<br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering, Northwestern<br>
> University<br>
> <a href="http://www.numis.northwestern.edu" data-auth="NotApplicable">www.numis.northwestern.edu</a> [3]<br>
> "Research is to see what everybody else has seen, and to think what<br>
> nobody else has thought" Albert Szent-Györgyi<br>
> <br>
> On Mon, Mar 13, 2023, 23:33 delamora <delamora@unam.mx> wrote:<br>
> <br>
>> Prof Blaha,<br>
>> Thank for your reply<br>
>> When I ran the "siteconfig" it would run without stoping not<br>
>> allowing me to compile the program, but now it does stop and it<br>
>> allows me to compile<br>
>> <br>
>> But there is something wrong in my computer in the earlier 17.1<br>
>> version<br>
>> <br>
>> I try to run a system and it stops just after LAPW0;<br>
>> ----------------------------------<br>
>> <br>
>> [pablo@delamora Na-prueb]$ run<br>
>> LAPW0 END<br>
>> SECLR4 - Error<br>
>> grep: lapw2*.error: No such file or directory<br>
>> <br>
>>> stop error<br>
>> [pablo@delamora Na-prueb]$ more lapw1.error<br>
>> Cholesky INFO = 87<br>
>> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br>
>> [pablo@delamora Na-prueb]$<br>
>> <br>
>> --------------------------------------<br>
>> So what are these errors? It seems that<br>
>> <br>
>> Scalapack/LAPACK<br>
>> has been corrupted<br>
>> <br>
>> Pablo<br>
>> <br>
>> -------------------------<br>
>> <br>
>> De: Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de<br>
>> Peter Blaha <peter.blaha@tuwien.ac.at><br>
>> Enviado: martes, 7 de marzo de 2023 06:13 a. m.<br>
>> Para: wien@zeus.theochem.tuwien.ac.at<br>
>> <wien@zeus.theochem.tuwien.ac.at><br>
>> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version<br>
>> <br>
>>> 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<br>
>> 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>
>>> _______________________________________________<br>
>>> Wien mailing list<br>
>>> Wien@zeus.theochem.tuwien.ac.at<br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a> [1]<br>
>>> SEARCH the MAILING-LIST at:<br>
>> <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" data-auth="NotApplicable">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>> [2]<br>
>> <br>
>> --<br>
>> <br>
> --------------------------------------------------------------------------<br>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
>> Phone: +43-1-58801-165300<br>
>> Email: peter.blaha@tuwien.ac.at WIEN2k: <a href="http://www.wien2k.at" data-auth="NotApplicable">
http://www.wien2k.at</a><br>
>> WWW: <a href="http://www.imc.tuwien.ac.at" data-auth="NotApplicable">http://www.imc.tuwien.ac.at</a><br>
>> <br>
> -------------------------------------------------------------------------<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable">
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>> SEARCH the MAILING-LIST at:<br>
>> <br>
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http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>> [2]<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> Wien@zeus.theochem.tuwien.ac.at<br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" data-auth="NotApplicable">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>> [2]<br>
> <br>
> <br>
> Links:<br>
> ------<br>
> [1] <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> [2] <br>
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> _______________________________________________<br>
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> Wien@zeus.theochem.tuwien.ac.at<br>
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
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