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 en nombre de Laurence Marks Enviado: lunes, 13 de marzo de 2023 10:46 p. m. Para: A Mailing list for WIEN2k users 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 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 en nombre de Peter Blaha Enviado: martes, 7 de marzo de 2023 06:13 a. m. Para: 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.atWIEN2k: 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
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 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 en nombre de Peter > Blaha > *Enviado:* martes, 7 de marzo de 2023 06:13 a. m. > *Para:* 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 > > 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.bl...@tuwien.ac.atWIEN2k: 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 > ___ > 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
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 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.bl...@tuwien.ac.atWIEN2k: 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
