[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
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>>
>>     --
>>
>>                                           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>
>>     ------------------------------------------------------------
>> --------------
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>>
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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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