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-boun...@zeus.theochem.tuwien.ac.at> en nombre de fabien.t...@vasp.at <fabien.t...@vasp.at> Enviado: martes, 14 de marzo de 2023 02:42 p. m. Para: A Mailing list for WIEN2k users <wien@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-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<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 <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 >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien [1] >>> SEARCH the MAILING-LIST at: >> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> [2] >> >> -- >> > -------------------------------------------------------------------------- >> 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 >> > ------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@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 >> [2] >> _______________________________________________ >> Wien mailing list >> Wien@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 >> [2] > > > Links: > ------ > [1] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > [2] > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > [3] http://www.numis.northwestern.edu > _______________________________________________ > Wien mailing list > Wien@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 _______________________________________________ Wien mailing list Wien@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
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