[Wien] compiling the WIEN2k 23.1 version

[fabien.tran at vasp.at]

Do not forget to upgrade to WIEN2k_23.2, in particular for systems with 
atoms having a cubic point group.

On 14.03.2023 18:07, delamora wrote:
> Thanks Prof. Marks,
> 
>  I ran the simple Na BCC and I got
> 
>   Cholesky INFO =           87
> 
>  Then Lu Hex
>   Cholesky INFO =          136
> 
>  also Cu FCC
> 
>  Cholesky INFO =           28
> 
>  So there is something wrong. Before I could run Na and Cu without
> problem.
> 
>  I am not mixing 17.1 with 23.1, I just want to fix this problem
> before I go forward.
> 
>  Pablo
> 
> -------------------------
> 
> De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de
> Laurence Marks <laurence.marks at gmail.com>
> Enviado: lunes, 13 de marzo de 2023 10:46 p. m.
> Para: A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at>
> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version
> 
> 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.
> 
> 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.
> 
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern
> University
> www.numis.northwestern.edu [3]
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought" Albert Szent-Györgyi
> 
> On Mon, Mar 13, 2023, 23:33 delamora <delamora at unam.mx> wrote:
> 
>> Prof Blaha,
>> Thank for your reply
>> When I ran the "siteconfig" it would run without stoping not
>> allowing me to compile the program, but now it does stop and it
>> allows me to compile
>> 
>> But there is something wrong in my computer in the earlier 17.1
>> version
>> 
>> I try to run a system and it stops just after LAPW0;
>> ----------------------------------
>> 
>> [pablo at delamora Na-prueb]$ run
>> LAPW0 END
>> SECLR4 - Error
>> grep: lapw2*.error: No such file or directory
>> 
>>> stop error
>> [pablo at delamora Na-prueb]$ more lapw1.error
>> Cholesky INFO =           87
>> 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
>> [pablo at delamora Na-prueb]$
>> 
>> --------------------------------------
>> So what are these errors? It seems that
>> 
>> Scalapack/LAPACK
>> has been corrupted
>> 
>> Pablo
>> 
>> -------------------------
>> 
>> De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de
>> Peter Blaha <peter.blaha at tuwien.ac.at>
>> Enviado: martes, 7 de marzo de 2023 06:13 a. m.
>> Para: wien at zeus.theochem.tuwien.ac.at
>> <wien at zeus.theochem.tuwien.ac.at>
>> Asunto: Re: [Wien] compiling the WIEN2k 23.1 version
>> 
>>> I downloaded the WIEN2k 23.1 version
>>> I followed the instructions
>>> 
>>> ......
>>> 
>>> ./expand_lapw
>>> 
>>> .siteconfig_lapw -update ../WIEN2k-21.1/
>>> 
>>> but I did not compile it
>>> so I restarted the procedure from the begining and when I came to
>> this
>>> last command
>>> 
>>> .siteconfig_lapw -update ../WIEN2k-21.1/
>>> 
>>> it was executed in one step, but I could not compile the program
>>> So my question is how I compile it
>> 
>> ?????
>> You should come into the main menue of siteconfig. Then just press
>> R  (compile/recompile).
>> 
>> Make sure that   ../WIEN2k-21.1   still contains proper WIEN2k_*
>> configuration files.
>> 
>>> 
>>> Pablo
>>> 
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
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>> 
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>> [2]
>> 
>> --
>> 
> --------------------------------------------------------------------------
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300
>> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
>> WWW:   http://www.imc.tuwien.ac.at
>> 
> -------------------------------------------------------------------------
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