[Wien] Error with NMR calculation

[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 <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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>
>
>
>
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-- 

                                       P.Blaha
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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
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