<div dir="ltr">Thank you very much sir for the kind reply .</div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Sep 22, 2015 at 3:37 PM, pieper <span dir="ltr"><<a href="mailto:pieper@ifp.tuwien.ac.at" target="_blank">pieper@ifp.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Paresh,<br>
<br>
your initial .struct is almost certainely wrong. The WARNINGs from nn indicate that you put two different atoms at the same locations, probably by entering them into equivalent crystalografic positions. Take nn's WARNINGs seriously: your calculations will almost certainely crash if already nn has problems. At least your calculations will be meaningless if you don't understand its complaints since in that case you don't understand what the structure the program works with looks like.<br>
<br>
Start a new case in a fresh directory. Correct your structure, and inspect it with your favorite viewer (perhaps with xcrysden as recommended in the user guide). When it looks ok try nn again.<br>
<br>
Best luck,<br>
<br>
Martin<br>
<br>
<br>
---<br>
Dr. Martin Pieper<br>
Karl-Franzens University<br>
Institute of Physics<br>
Universitätsplatz 5<br>
A-8010 Graz<br>
Austria<br>
Tel.: +43-(0)316-380-8564<div><div class="h5"><br>
<br>
<br>
Am 22.09.2015 09:12, schrieb Paresh Chandra Rout:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all,<br>
I am facing a warning message while setting nn-bondlength as<br>
follows<br>
nn (12:18:17) specify nn-bondlength factor: (usually=2) [and<br>
optionally dlimit, dstmax (about<br>
1.d-5, 20)]<br>
2<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file <br>
<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
<br>
NN created a new Bi2FeReO6_G-type.struct_nn file .<br>
<br>
But when I use Old case.struct file I am able to enter into the next<br>
step . But when I accept to use the new case.struct case it is just<br>
get stuck there giving the error message as follows<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine <br>
Line Source <br>
nn 000000000040779C MAIN__ <br>
396 nn.f<br>
nn 000000000040312C Unknown <br>
Unknown Unknown<br>
libc.so.6 0000003F57A1ED5D Unknown <br>
Unknown Unknown<br>
nn 0000000000403029 Unknown <br>
Unknown Unknown<br>
0.022u 0.002s 0:06.38 0.3% 0+0k 0+480io 0pf+0w<br>
error: command /home/paresh/Downloads/WIEN2k_14.2/nn nn.def <br>
failed<br>
n stop error n <br>
<br>
I am proceeding with the old case.struct file . Is there any problem<br>
if I use old case.struct file for the calculation ? If yes kindly give<br>
me some direction to resolve the above problem .<br>
Any help would be highly appreciated .<br>
<br>
Kind Regards<br>
Paresh Chandra Rout<br>
Research Scholar<br>
Indian Institute of Science Education and Research Bhopal<br>
<br>
<br></div></div><span class="">
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