[Wien] Lu

[Karel Vyborny]

Dear Pablo,
just noticed... Have you really been looking into lutetium metal? Is that 
only for the sake of testing your new wien2k compilation or you had any 
deeper interest in it? In fact, I do :)

Kind regards,

Karel


On Tue, 14 Mar 2023, 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
> "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
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at: 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> --
> --------------------------------------------------------------------------
> 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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> 
>