<div dir="ltr"><div>Dear Prof P. BLAHA<br><br>the problem was resolved<br></div>Thank you very much<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-16 10:01 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">It seems I have a different find_eferm.F routine with a patch when opening weight files.<br>
<br>
Please try the attached subroutine (with wien2k_16.1).<span class=""><br>
<br>
<br>
On 05/15/2017 11:20 PM, 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="">
Dear Prof P. Blaha<br>
<br>
Thank you for your answer<br>
I did the calculation again but I had the same error but when I used<br>
wien2k_14, the calculation ended without any error<br>
<br>
2017-05-15 12:08 GMT+02:00 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br></span>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien<wbr>.ac.at</a>>>:<br>
<br>
You <a href="http://case.in" rel="noreferrer" target="_blank">case.in</a> <<a href="http://case.in" rel="noreferrer" target="_blank">http://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>
<br>
Sorry but I work on a material of which it is diamagnetic and<br>
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>
<mailto:<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> <mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>>>><wbr>:<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>
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<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>><br></span>
<mailto:<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.<wbr>com</a><div><div class="h5"><br>
<mailto:<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.<wbr>com</a>>>]<br>
<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<br>
Internal<br>
List-Directed Read<br>
Image PC Routine Line<br>
Source<br>
nmrc 000000000050A8D6 Unknown<br>
Unknown<br>
Unknown<br>
nmrc 0000000000534B7A Unknown<br>
Unknown<br>
Unknown<br>
nmrc 00000000005330FB Unknown<br>
Unknown<br>
Unknown<br>
nmrc 00000000004F831F find_efer_1_<br>
25<br>
find_efer_tmp_.F<br>
nmrc 000000000041C811 init_nmr_<br>
249<br>
init_nmr.f<br>
nmrc 00000000004194CA MAIN__<br>
11<br>
nmr.f<br>
nmrc 0000000000404DDE Unknown<br>
Unknown<br>
Unknown<br>
<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>><br></div></div>
<<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> <<a href="http://libc-2.17.so" rel="noreferrer" target="_blank">http://libc-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<br>
Unknown<br>
Unknown<br>
<br>
stop error<br>
<br>
<br>
How to correct this error<br>
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------------------------------<wbr>------------------------------<wbr>--------------<br>
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------------------------------<wbr>------------------------------<wbr>--------------<br>
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