[Wien] compiling the WIEN2k 23.1 version
delamora
delamora at unam.mx
Fri Mar 17 19:44:02 CET 2023
Dr. Laurence Marks, Dr. Fabien Tran;
I found what the problem is; I have an old Fedora Linux and I need to update it
Pablo
________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de fabien.tran at vasp.at <fabien.tran at vasp.at>
Enviado: martes, 14 de marzo de 2023 02:42 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
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<http://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
>>>
>>> _______________________________________________
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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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