[Wien] Error with NMR calculation

[karima Physique]

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>:

> 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 <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>] im Auftrag von
>>     karima Physique [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>>       00002B9853511A15  __libc_start_main
>>      Unknown  Unknown
>>     nmrc               0000000000404CE9  Unknown               Unknown
>>     Unknown
>>
>>     stop error
>>
>>
>>     How to correct this error
>>     _______________________________________________
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>> ien.ac.at>
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>> /index.html>
>>
>>
>>
>>
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>>
> --
>
>                                       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
> --------------------------------------------------------------------------
>
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