Re: [Wien] Error with NMR calculation
Dear Prof P. BLAHA the problem was resolved Thank you very much 2017-05-16 10:01 GMT+02:00 Peter Blaha : > 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 > <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 > <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 PCRoutineLine >> Source >> nmrc 0050A8D6 Unknown >> Unknown >> Unknown >> nmrc 00534B7A Unknown >> Unknown >> Unknown >> nmrc 005330FB Unknown >> Unknown >> Unknown >> nmrc 004F831F find_efer_1_ >>25 >> find_efer_tmp_.F >> nmrc 0041C811 init_nmr_ >>249 >> init_nmr.f >> nmrc 004194CA MAIN__ >>11 >> nmr.f >> nmrc 00404DDE 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>> 2B9853511A15 >> __libc_start_main >> Unknown Unknown >> nmrc 00404CE9 Unknown >>
Re: [Wien] Error with NMR calculation
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 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 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 PCRoutineLine Source nmrc 0050A8D6 Unknown Unknown Unknown nmrc 00534B7A Unknown Unknown Unknown nmrc 005330FB Unknown Unknown Unknown nmrc 004F831F find_efer_1_ 25 find_efer_tmp_.F nmrc 0041C811 init_nmr_ 249 init_nmr.f nmrc 004194CA MAIN__ 11 nmr.f nmrc 00404DDE 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>> 2B9853511A15 __libc_start_main Unknown Unknown nmrc 00404CE9 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>> _
Re: [Wien] Error with NMR calculation
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 : > You 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 > <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>] im Auftrag von >> karima Physique [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 PCRoutineLine >> Source >> nmrc 0050A8D6 Unknown Unknown >> Unknown >> nmrc 00534B7A Unknown Unknown >> Unknown >> nmrc 005330FB Unknown Unknown >> Unknown >> nmrc 004F831F find_efer_1_ 25 >> find_efer_tmp_.F >> nmrc 0041C811 init_nmr_ 249 >> init_nmr.f >> nmrc 004194CA MAIN__ 11 >> nmr.f >> nmrc 00404DDE Unknown Unknown >> Unknown >> libc-2.17.so <http://libc-2.17.so><http://libc-2.17.so >> <http://libc-2.17.so>> 2B9853511A15 __libc_start_main >> Unknown Unknown >> nmrc 00404CE9 Unknown Unknown >> Unknown >> >> stop error >> >> >> How to correct this error >> ___ >> 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.atWIEN2k: 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/wi > e...@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 with NMR calculation
You 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 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>] im Auftrag von karima Physique [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 PCRoutineLine Source nmrc 0050A8D6 Unknown Unknown Unknown nmrc 00534B7A Unknown Unknown Unknown nmrc 005330FB Unknown Unknown Unknown nmrc 004F831F find_efer_1_ 25 find_efer_tmp_.F nmrc 0041C811 init_nmr_ 249 init_nmr.f nmrc 004194CA MAIN__ 11 nmr.f nmrc 00404DDE Unknown Unknown Unknown libc-2.17.so <http://libc-2.17.so><http://libc-2.17.so <http://libc-2.17.so>> 2B9853511A15 __libc_start_main Unknown Unknown nmrc 00404CE9 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> 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/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 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: 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
Re: [Wien] Error with NMR calculation
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 : > 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] im Auftrag von karima > Physique [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 PCRoutineLineSource > nmrc 0050A8D6 Unknown Unknown Unknown > nmrc 00534B7A Unknown Unknown Unknown > nmrc 005330FB Unknown Unknown Unknown > nmrc 004F831F find_efer_1_ 25 > find_efer_tmp_.F > nmrc 0041C811 init_nmr_ 249 > init_nmr.f > nmrc 004194CA MAIN__ 11 nmr.f > nmrc 00404DDE Unknown Unknown Unknown > libc-2.17.so<http://libc-2.17.so> 2B9853511A15 > __libc_start_main Unknown Unknown > nmrc 00404CE9 Unknown Unknown Unknown > > stop error > > > How to correct this error > ___ > 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 with NMR calculation
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] im Auftrag von karima Physique [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 PCRoutineLineSource nmrc 0050A8D6 Unknown Unknown Unknown nmrc 00534B7A Unknown Unknown Unknown nmrc 005330FB Unknown Unknown Unknown nmrc 004F831F find_efer_1_ 25 find_efer_tmp_.F nmrc 0041C811 init_nmr_ 249 init_nmr.f nmrc 004194CA MAIN__ 11 nmr.f nmrc 00404DDE Unknown Unknown Unknown libc-2.17.so<http://libc-2.17.so> 2B9853511A15 __libc_start_main Unknown Unknown nmrc 00404CE9 Unknown Unknown Unknown stop error How to correct this error ___ 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] 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 PCRoutineLineSource nmrc 0050A8D6 Unknown Unknown Unknown nmrc 00534B7A Unknown Unknown Unknown nmrc 005330FB Unknown Unknown Unknown nmrc 004F831F find_efer_1_ 25 find_efer_tmp_.F nmrc 0041C811 init_nmr_ 249 init_nmr.f nmrc 004194CA MAIN__ 11 nmr.f nmrc 00404DDE Unknown Unknown Unknown libc-2.17.so 2B9853511A15 __libc_start_main Unknown Unknown nmrc 00404CE9 Unknown Unknown Unknown stop error How to correct this error ___ 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