Re: [Wien] running SCF problems
Please check: $WIENROOT/SRC_lapw0/compile.msg Any errors/warnings during compilation ? Look into case.clmsum. Do you see "normal" numbers, or are they all zero (or nan) ?? Maybe post case.struct and case.in0 so that we can check your basic input files. Am 08.01.2021 um 07:20 schrieb Ramazan KATIRCI: Hello, - I am running wien version 19.2 on a machine of Intel(R)Xeon(R) W-2125 CPU @ 4.00GH with Ubuntu 20.04.1 LTS WSL on Windows professional workstation, fortran compiler ifort and math libraries mkl. I boutght this software (wien2k 19.2) 2-3 weeks ago. I try to install it, but I could not manage. init_lapw command is running without problem. But when I start to run SCF. I encountered the problem. The message output is presented below. stop error grep: lapw2*.error: No such file or directory grep: *scf1*: No such file or directory lapw0 00404AEE Unknown Unknown Unknown libc-2.31.so 7FB00CBF70B3 __libc_start_main Unknown Unknown lapw0 00404BE2 Unknown Unknown Unknown lapw0 00466136 MAIN__ 2295 lapw0.F lapw0 004ADAE9 xcpot1_ 1 xcpot1.f libpthread-2.31.s 7FB0199623C0 Unknown Unknown Unknown lapw0 00A3385A Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (174): SIGSEGV, segmentation fault occurred --- I could not solve this problem. Although I am a registered user, I cannot reach this website https://www.mail-archive.com/. Therefore, I could not read the messages about this problem on this website. But I read the user manual and searched the other websites. Actually I installed all libraries required in the user manual. Since I bought this software, I couldn't manage to run SCF. I used the TiC example you told in the user manual. Please help me as soon as possible to solve this problem. Sincerely Ramazan Katırcı ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.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
Re: [Wien] running SCF problems
08.01.2021 10:20, Ramazan KATIRCI wrote: - I am running wien version 19.2 on a machine of Intel(R)Xeon(R) W-2125 CPU @ 4.00GH with Ubuntu 20.04.1 LTS WSL on Windows professional workstation, fortran compiler ifort and math libraries mkl. I boutght this software (wien2k 19.2) 2-3 weeks ago. I try to install it, but I could not manage. init_lapw command is running without problem. But when I start to run SCF. I encountered the problem. The message output is presented below. stop error grep: lapw2*.error: No such file or directory grep: *scf1*: No such file or directory lapw0 00404AEE Unknown Unknown Unknown libc-2.31.so 7FB00CBF70B3 __libc_start_main Unknown Unknown lapw0 00404BE2 Unknown Unknown Unknown lapw0 00466136 MAIN__ 2295 lapw0.F lapw0 004ADAE9 xcpot1_ 1 xcpot1.f libpthread-2.31.s 7FB0199623C0 Unknown Unknown Unknown lapw0 00A3385A Unknown Unknown Unknown Image PCRoutineLineSource forrtl: severe (174): SIGSEGV, segmentation fault occurred --- I could not solve this problem. Few reasons can be 1) wrong compilation 2) wrong calculation 3) both 1) make in terminal x lapw0 Look in output, send us the result in terminal, dayfile, :log, lapw0.error 2) send us the init files in your TiC directory (except clmsum). > I cannot reach this website https://www.mail-archive.com/ I usually go to global WIEN2k page http://susi.theochem.tuwien.ac.at/index.html then to Reg Users and to Search the mailing list. Or you can go directly to https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] Problem faced during elastic calculation
08.01.2021 09:52, upasana chauhan wrote: I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- It is difficult to say without details, but it looks like you could not make even simple scf cycle. Have you conducted the simple one? Now it can be only seen that your tetra.inst contradicts your tetra.struct. So try and describe your calculation with more details, send the mentioned files (tetra.inst and tetra.struct), the initial ones from which you had started the elastic calculation, maybe jobs tetra.job. There also can be eos.job, was it good? Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] Problem faced during elastic calculation
Most likely the tetragonal distortion splits some atoms. Therefore tetra.inst does not fit tetra.struct Remove tetra.inst (rm tetra.inst) and initialize again. Am 08.01.2021 um 06:52 schrieb upasana chauhan: Dear users, Greetings ! I was doing elastic calculations for cubic structure. I found this error while doing initialization for tetra. --- ERROR !!! nstop,iter,tets,test 362 2 9.99974752427E-007 nstop,iter,tets,test 362 1 9.99974752427E-007 You have to change your atomic configuration in tetra.inst ERROR !!! NUMBER OF ELECTRONS NE IZ 16.0 11 NUMBER OF ELECTRONS NE IZ 8.00 16 NUMBER OF ELECTRONS NE IZ 53.0 8 You have to change your atomic configuration in tetra.inst or Z in tetra.struct -- Kindly tell the solution. Thanks! ___ 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 FAX: +43-1-58801-165982 Email: bl...@theochem.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
Re: [Wien] running SCF problems
Let's start with basics. You say that you could not install it. What errors are you getting when you try and compile using the configure script in the WIENROOT directory? _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Fri, Jan 8, 2021, 00:21 Ramazan KATIRCI wrote: > Hello, > > - I am running wien version 19.2 on a machine of Intel(R)Xeon(R) W-2125 > CPU @ 4.00GH with > Ubuntu 20.04.1 LTS WSL on Windows professional workstation, fortran > compiler ifort and math libraries mkl. > > I boutght this software (wien2k 19.2) 2-3 weeks ago. I try to install it, > but I could not manage. > init_lapw command is running without problem. But when I start to run SCF. > I encountered the problem. The message output is presented below. > > > stop error > > grep: lapw2*.error: No such file or directory > grep: *scf1*: No such file or directory > lapw0 00404AEE Unknown Unknown Unknown > libc-2.31.so 7FB00CBF70B3 __libc_start_main Unknown > Unknown > lapw0 00404BE2 Unknown Unknown Unknown > lapw0 00466136 MAIN__ 2295 lapw0.F > lapw0 004ADAE9 xcpot1_ 1 > xcpot1.f > libpthread-2.31.s 7FB0199623C0 Unknown Unknown Unknown > lapw0 00A3385A Unknown Unknown Unknown > Image PCRoutineLine > Source > forrtl: severe (174): SIGSEGV, segmentation fault occurred > --- > > I could not solve this problem. > > Although I am a registered user, I cannot reach this website > https://urldefense.com/v3/__https://www.mail-archive.com/__;!!Dq0X2DkFhyF93HkjWTBQKhk!C417Ojvsg-_Ha42JDTqpSQP369QeJOKjd8j4SYj6yYvRh6XlslEGpDjvF4k8Q9sJ8YehAQ$ > . Therefore, I could not read the messages about this problem on this > website. But I read the user manual and searched the other websites. > Actually I installed all libraries required in the user manual. Since I > bought this software, I couldn't manage to run SCF. I used the TiC example > you told in the user manual. > > Please help me as soon as possible to solve this problem. > > Sincerely > Ramazan Katırcı > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!C417Ojvsg-_Ha42JDTqpSQP369QeJOKjd8j4SYj6yYvRh6XlslEGpDjvF4k8Q9v6E6PAyg$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C417Ojvsg-_Ha42JDTqpSQP369QeJOKjd8j4SYj6yYvRh6XlslEGpDjvF4k8Q9tTW9A7yQ$ > ___ 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
