[Wien] Error with NMR calculation
karima Physique
physique.karima at gmail.com
Tue May 16 10:49:25 CEST 2017
Dear Prof P. BLAHA
the problem was resolved
Thank you very much
2017-05-16 10:01 GMT+02:00 Peter Blaha <pblaha at 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 <pblaha at theochem.tuwien.ac.at
>> <mailto:pblaha at 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 <fecher at uni-mainz.de
>> <mailto:fecher at uni-mainz.de>
>> <mailto:fecher at uni-mainz.de <mailto:fecher at 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-bounces at zeus.theochem.tuwien.ac.at
>> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
>> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at
>> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] im Auftrag von
>> karima Physique [physique.karima at gmail.com
>> <mailto:physique.karima at gmail.com>
>> <mailto:physique.karima at gmail.com
>>
>> <mailto:physique.karima at 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 at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at zeus.theochem.tuwien.ac.at>
>> <mailto:Wien at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at 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 at zeus.theochem.tuwien.ac.at
>> <mailto:Wien at 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: blaha at theochem.tuwien.ac.at
>> <mailto:blaha at 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 at zeus.theochem.tuwien.ac.at <mailto:Wien at 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 at 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
>> en at 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: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at 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 at zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170516/bffdee7c/attachment.html>
More information about the Wien
mailing list