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-boun...@zeus.theochem.tuwien.ac.at> en nombre de
Laurence Marks <laurence.ma...@gmail.com>
Enviado: lunes, 13 de marzo de 2023 10:46 p. m.
Para: A Mailing list for WIEN2k users
<wien@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 <delam...@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@delamora Na-prueb]$ run
LAPW0 END
SECLR4 - Error
grep: lapw2*.error: No such file or directory
stop error
[pablo@delamora Na-prueb]$ more lapw1.error
Cholesky INFO = 87
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
[pablo@delamora Na-prueb]$
--------------------------------------
So what are these errors? It seems that
Scalapack/LAPACK
has been corrupted
Pablo
-------------------------
De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de
Peter Blaha <peter.bl...@tuwien.ac.at>
Enviado: martes, 7 de marzo de 2023 06:13 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
<wien@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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--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
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