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<div class="moz-cite-prefix">Did you follow and read all the posts
in the previous sent links? The R3c lattice constants need to be
in hexagonal coordinates.<br>
<br>
On 6/30/2015 8:34 AM, Raffi Kazjian wrote:<br>
</div>
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cite="mid:E19846ADDD831A4ABF280D695EEB15B73FF5AF@CERNXCHG64.cern.ch"
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<div style="direction: ltr;font-family: Tahoma;color:
#000000;font-size: 10pt;">Thank you for the reply. I have tried
changing the positions into rhombohedral coordinates as well as
the lattice parameters according to the outprint below, but once
I click on "save settings", I'm getting "<b>Error</b> - cell
parameters are not consistent with space group". And the values
of the lattice parameters as well as the positional coordinates
are automatically changed to different values (see attachment):<br>
<br>
The Lithium coordinates (0.2826, 0.2826, 0.2826) are becoming
(0, 0, 0.2826) for example. Could you please tell me what the
error might be?<br>
<br>
<h3>Final structure</h3>
<b>Final Setting: </b><i>R</i>3<i>c</i>:r (161)
<pre>161 #R3c:r
5.4944 5.4944 5.4944 55.87 55.87 55.87
3
Li 1 - 0.282600 0.282600 0.282600
Nb 1 - 0.000000 0.000000 0.000000
O 1 - 0.113700 0.359400 -0.278700
</pre>
<br>
<br>
<b>Error</b> - cell parameters are not consistent with space
group<br>
<b>Error</b> - cell parameters are not consistent with space
group<br>
<b>Error</b> - cell parameters are not consistent with space
group<br>
<br>
<br>
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<div style="direction: ltr;" id="divRpF687673"><font
color="#000000" face="Tahoma" size="2"><b>From:</b>
<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-abbreviated" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] on behalf of
Gavin Abo [<a class="moz-txt-link-abbreviated" href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>]<br>
<b>Sent:</b> 29 June 2015 22:19<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] dstart error<br>
</font><br>
</div>
<div>
<div class="moz-cite-prefix">ferroelectric LiNbO3 (R
spacegroup - 161 R3c) [ <a moz-do-not-send="true"
class="moz-txt-link-freetext"
href="http://arxiv.org/abs/cond-mat/9902274v1"
target="_blank">
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 moz-do-not-send="true"
class="moz-txt-link-freetext"
href="http://www.cryst.ehu.es/cryst/setstru.html"
target="_blank">
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 moz-do-not-send="true" class="moz-txt-link-freetext"
href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html"
target="_blank">
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>
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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>
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