Dear Prof P. BLAHA the problem was resolved Thank you very much
2017-05-16 10:01 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > It seems I have a different find_eferm.F routine with a patch when opening > weight files. > > Please try the attached subroutine (with wien2k_16.1). > > > On 05/15/2017 11:20 PM, karima Physique wrote: > >> Dear Prof P. Blaha >> >> Thank you for your answer >> I did the calculation again but I had the same error but when I used >> wien2k_14, the calculation ended without any error >> >> 2017-05-15 12:08 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at >> <mailto:pbl...@theochem.tuwien.ac.at>>: >> >> You case.in <http://case.in>* files are corrupted. Probably >> case.in2(c). >> >> On 05/15/2017 10:31 AM, karima Physique wrote: >> >> Sorry but I work on a material of which it is diamagnetic and >> this is >> already verified experimentally so I want an answer to my question >> >> 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <fec...@uni-mainz.de >> <mailto:fec...@uni-mainz.de> >> <mailto:fec...@uni-mainz.de <mailto:fec...@uni-mainz.de>>>: >> >> just a question, why do you expect a metal to be a diamagnetic >> material ? >> >> >> please check your input files whether or not they are correct >> >> >> Ciao >> Gerhard >> >> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: >> "I think the problem, to be quite honest with you, >> is that you have never actually known what the question is." >> >> ==================================== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> ________________________________________ >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at> >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at >> <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>] im Auftrag von >> karima Physique [physique.kar...@gmail.com >> <mailto:physique.kar...@gmail.com> >> <mailto:physique.kar...@gmail.com >> >> <mailto:physique.kar...@gmail.com>>] >> >> Gesendet: Montag, 15. Mai 2017 00:31 >> An: A Mailing list for WIEN2k users >> Betreff: [Wien] Error with NMR calculation >> >> I launched the following commands : >> run_lapw >> x_nmr -mode in1 >> x_nmr -metal >> >> for NMR calculation of a diamagnetic material (metal) >> >> >> And I got the following error; >> >> EXECUTING: /home/Work/Wien2k/nmrc -case Dia -mode >> current >> -green -scratch ./ -noco -metal >> >> forrtl: severe (64): input conversion error, unit -5, file >> Internal >> List-Directed Read >> Image PC Routine Line >> Source >> nmrc 000000000050A8D6 Unknown >> Unknown >> Unknown >> nmrc 0000000000534B7A Unknown >> Unknown >> Unknown >> nmrc 00000000005330FB Unknown >> Unknown >> Unknown >> nmrc 00000000004F831F find_efer_1_ >> 25 >> find_efer_tmp_.F >> nmrc 000000000041C811 init_nmr_ >> 249 >> init_nmr.f >> nmrc 00000000004194CA MAIN__ >> 11 >> nmr.f >> nmrc 0000000000404DDE Unknown >> Unknown >> Unknown >> libc-2.17.so <http://libc-2.17.so> >> <http://libc-2.17.so><http://libc-2.17.so <http://libc-2.17.so> >> <http://libc-2.17.so>> 00002B9853511A15 >> __libc_start_main >> Unknown Unknown >> nmrc 0000000000404CE9 Unknown >> Unknown >> Unknown >> >> stop error >> >> >> How to correct this error >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> <mailto:Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <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 >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /index.html> >> >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /index.html>> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> <mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <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 >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /index.html> >> >> >> -- >> >> P.Blaha >> ------------------------------------------------------------ >> -------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> >> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982> >> Email: bl...@theochem.tuwien.ac.at >> <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >> <http://www.imc.tuwien.ac.at/TC_Blaha> >> ------------------------------------------------------------ >> -------------- >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto:w...@zeus.theochem.tuw >> ien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <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 >> <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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > 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.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > > _______________________________________________ > 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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