Re: [Wien] error in calculation of eigen value
This looks like the WIEN2k 17.1 w2web bug reported before [1,2]. Are you using the fixed band.pl and scf.pl from the mailing list [3] or band.patch and scf.patch [4] for WIEN2k 17.1? [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html [3] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html [4] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 On 3/7/2018 8:45 PM, Lalit Mohan wrote: My version is 7.1 During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /opt/wien2k/lapw1c lapw1.def failed ___ 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] error in calculation of eigen value
It seems you forget the option -c. More generally speaking to help users we need more details. Best Regards Xavier Le 08/03/2018 à 04:45, Lalit Mohan a écrit : My version is 7.1 During execution of band structure task at command x lapw1 -band i am getting following message Commandline: *x lapw1 -band * Program input is: *""* At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c') Fortran runtime error: End of file 0.003u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /opt/wien2k/lapw1c lapw1.def failed ___ 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] error in calculation
Dear Bhat Tahir, The problem can be in your case.in1 file. Will you first try the suggested solutions at http://www.wien2k.at/reg_user/faq/qtlb.html HTH Tomas -- Původní zpráva -- Od: bhat tahir Komu: wien@zeus.theochem.tuwien.ac.at Datum: 22. 3. 2016 12:34:21 Předmět: [Wien] error in calculation " dear sir, when i tried to calculate the c/a ratio at constant vol.there seems an error no energy limits found for atom 1 L= 1 'SELECT' - E-bottom -3.72923 E-top -200.0 i want to know where to adjust this energy.. ___ 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] Error in Calculation
03.04.2013 17:42, vishal jain wrote: Dear Vishal Jain, Error in run_lapw >... > nrl@nrl-desktop:~/WIEN/Vishal$ run_lapw > hup: Command not found. > /home/nrl/WIEN/lapw0: Command not found. > > stop error All programs of initialization have worked, so, you have correctly written path to the WIEN executables. The program cannot find the lapw0 program. Most probable that lapw0 was not created during compilation. Check in the directory /WIEN/ if there is lapw0. If no, look in the subdirectory SRC_lapw0 error message in the compile.msg file and try to fix the problem with compilation. Check also the correct compilation of other programs in the same way: lapw1, lapw2, lcore, mixer and so forth. By the way, this stage looks unnecessary: nrl@nrl-desktop:~/WIEN/Vishal$ instgen_lapw 2 Atoms found: Ti C An old Vishal.inst file has been found. Do you want to overwrite (y/n) y Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
