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<div class="moz-cite-prefix">ferroelectric LiNbO3 (R spacegroup -
161 R3c) [ <a class="moz-txt-link-freetext" href="http://arxiv.org/abs/cond-mat/9902274v1">http://arxiv.org/abs/cond-mat/9902274v1</a> ]<br>
Hexagonal Coordinates : Rhombohedral Coordinates*<br>
Nb (0,0,0) : (0,0,0)<br>
Li (0,0,0.28) : (0.28,0.28,0.28)<br>
O (0.049,0.346,0.067) : (0.116,0.364,-0.279)<br>
<br>
* Calculated using SETSTRU [
<a class="moz-txt-link-freetext" href="http://www.cryst.ehu.es/cryst/setstru.html">http://www.cryst.ehu.es/cryst/setstru.html</a> ]<br>
<br>
Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064),
in your struct file in rhombohedral coordinates [
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html</a>
]?<br>
<br>
On 6/29/2015 11:16 AM, Raffi Kazjian wrote:<br>
</div>
<blockquote
cite="mid:E19846ADDD831A4ABF280D695EEB15B73FF12E@CERNXCHG64.cern.ch"
type="cite">
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Hello,<br>
<br>
I am running WIEN versions 13 & 14.2 on a machine of type
amd64 on Debian, ifort, mkl. The purpose of my calculations is
to get the EFGs. I am running the case LiNbO3.struct (see
attachment) using default settings except for the rkmax which is
changed from 7.0 to 5.5 and k-points 1000, and using w2web.<br>
<br>
The program stops at the x dstart with the following error:<br>
<br>
<pre>starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
-------- .machine0 : processors
running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
Image PC Routine Line Source
dstart 00000000004B310E Unknown Unknown Unknown
dstart 00000000004B1BA6 Unknown Unknown Unknown
dstart 0000000000467E92 Unknown Unknown Unknown
dstart 000000000042F95C Unknown Unknown Unknown
dstart 000000000042EE7C Unknown Unknown Unknown
dstart 0000000000444504 Unknown Unknown Unknown
dstart 0000000000410813 init_ 132 init.F
dstart 000000000040F3D7 MAIN__ 15 dstart.F
dstart 00000000004038DC Unknown Unknown Unknown
libc.so.6 00002AABB654AEAD Unknown Unknown Unknown
dstart 00000000004037B9 Unknown Unknown Unknown
0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
error: command /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def failed
</pre>
I have already looked through the mailing list and tried copying
to a new directory, but the error was still there. I also tried
deleting the inst file and then init_lapw but that didn't make
any difference. Can you please help me figure out a way to solve
this problem? <br>
<br>
Best regards,<br>
Raffi Kazjian<br>
</div>
</blockquote>
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