<div dir="ltr"><div>Dear Prof P. Blaha<br><br></div>Thank you for your answer <br><span class="gmail-" id="gmail-result_box" lang="en"><span class="gmail-">I did the calculation again but I had the same error but when I used wien2k_14, the calculation ended without any error</span></span><br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-15 12:08 GMT+02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You <a href="http://case.in" rel="noreferrer" target="_blank">case.in</a>* files are corrupted. Probably case.in2(c).<span class=""><br>
<br>
On 05/15/2017 10:31 AM, karima Physique wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Sorry but I work on a material of which it is diamagnetic and this is<br>
already verified experimentally so I want an answer to my question<br>
<br>
2017-05-15 8:57 GMT+02:00 Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a><br></span>
<mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>>>:<span class=""><br>
<br>
  just a question, why do you expect a metal to be a diamagnetic<br>
  material ?<br>
<br>
<br>
  please check your input files whether or not they are correct<br>
<br>
<br>
  Ciao<br>
  Gerhard<br>
<br>
  DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
  "I think the problem, to be quite honest with you,<br>
  is that you have never actually known what the question is."<br>
<br>
  ==============================<wbr>======<br>
  Dr. Gerhard H. Fecher<br>
  Institut of Inorganic and Analytical Chemistry<br>
  Johannes Gutenberg - University<br>
  55099 Mainz<br>
  and<br>
  Max Planck Institute for Chemical Physics of Solids<br>
  01187 Dresden<br>
  ______________________________<wbr>__________<br>
  Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a><br></span>
  <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theo<wbr>chem.tuwien.ac.at</a>>] im Auftrag von<br>
  karima Physique [<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a><br>
  <mailto:<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.<wbr>com</a>>]<div><div class="h5"><br>
  Gesendet: Montag, 15. Mai 2017 00:31<br>
  An: A Mailing list for WIEN2k users<br>
  Betreff: [Wien] Error with NMR calculation<br>
<br>
  I launched the following commands :<br>
  run_lapw<br>
  x_nmr -mode in1<br>
  x_nmr -metal<br>
<br>
  for NMR calculation of a diamagnetic material (metal)<br>
<br>
<br>
  And I got the following error;<br>
<br>
   EXECUTING:   /home/Work/Wien2k/nmrc -case Dia -mode current<br>
  -green     -scratch ./    -noco  -metal<br>
<br>
  forrtl: severe (64): input conversion error, unit -5, file Internal<br>
  List-Directed Read<br>
  Image       PC        Routine      Line<br>
  Source<br>
  nmrc        000000000050A8D6 Unknown        Unknown<br>
  Unknown<br>
  nmrc        0000000000534B7A Unknown        Unknown<br>
  Unknown<br>
  nmrc        00000000005330FB Unknown        Unknown<br>
  Unknown<br>
  nmrc        00000000004F831F find_efer_1_        25<br>
  find_efer_tmp_.F<br>
  nmrc        000000000041C811 init_nmr_         249<br>
  init_nmr.f<br>
  nmrc        00000000004194CA MAIN__           11<br>
  nmr.f<br>
  nmrc        0000000000404DDE Unknown        Unknown<br>
  Unknown<br></div></div>
  <a href="http://libc-2.17.so" rel="noreferrer" target="_blank">libc-2.17.so</a> <<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://libc-2.17.so</a>><<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://l<wbr>ibc-2.17.so</a><span class=""><br>
  <<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://libc-2.17.so</a>>>    00002B9853511A15 __libc_start_main<br>
   Unknown Unknown<br>
  nmrc        0000000000404CE9 Unknown        Unknown<br>
  Unknown<br>
<br>
  stop error<br>
<br>
<br>
  How to correct this error<br>
  ______________________________<wbr>_________________<br>
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<br>
-- <br>
<br>
                   P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
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