<div>Thank you professor Blaha, <br>I followed your instruction to modified the symmetry procedure and it worked. <br><br>Problem with ifort 12 is not the case because I am using version ifort 11. <br><br>Best, <br></div>
<blockquote style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;" class="gmail_quote"><b>Peter Blaha</b>
<a href="mailto:wien%40zeus.theochem.tuwien.ac.at?Subject=Re%3A%20%5BWien%5D%20x%20symmetry%20-up%20ERROR%3A%20negative%20position%20in%20rstruc&In-Reply-To=%3C4DC0EE22.7060705%40theochem.tuwien.ac.at%3E" title="[Wien] x symmetry -up ERROR: negative position in rstruc">pblaha at theochem.tuwien.ac.at
</a><br>
<i>Wed May 4 08:11:46 CEST 2011</i>
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<pre>Thanks for the report. I can confirm the problem with your struct file
(and ifort 12 ?? bug ??).
Although the coordinates are printed as:
17 0.0000000 0.5000000 0.2500000
a print* statements reveals that it is -1.xxxd-18 (instead of zero).
Thus the following "if" statement stops the calculations.
Fix: replace in SRC_symmetry/rstruct.f the following line with:
if(pos(k1,i).lt.0.d0) stop 'ERROR: negative position in rstruc. Please report '
by
if(pos(k1,i).lt.-1.d-7) stop 'ERROR: negative position in rstruc. Please report '
and recompile:
make
cp symmetry ..
</pre></blockquote><br clear="all">------<br>Dat Thanh Do<br>Graduate student, <br>Physics and Astronomy Department, Michigan State University,<br>East Lansing, Michigan, 48824, US.<br>Email: <a href="mailto:dodat@msu.edu">dodat@msu.edu</a><br>
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<br><br><div class="gmail_quote">On Wed, May 4, 2011 at 12:23 AM, Dat Do <span dir="ltr"><<a href="mailto:dodat@msu.edu">dodat@msu.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<font size="4"><font face="times new roman,serif">Dear wien users, <br>I'm trying to generate struct file for defect by doing the following procedure:<br>1. start with primitive unit cell<br>2. run supercell command to generate 2x2x2 F supercell<br>
3. split two atom (I would like to have two defects)<br>4. run x sgroup and copy the case.struct_sgroup to case.struct<br>3. run initiate as usual. <br>4. Error occurred at the command: x symetry -u with the message: "ERRO: negative position in rstruc. Please report" <br>
<br>Do you have any idea why that happened and how to avoid it. <br>Thanks in advanced,<br>ps: My system info is:<br>1. Wien2k 2011.1(Apr 2011) serial version.<br>2. Machine: </font></font>HP ProLiant DL160 G6 with 8 Intel Xeon (Nehalem) cores and 24GB of memory<br>
<br>I attach here the struct file.<br clear="all">------<br>Dat Thanh Do<br>Graduate student, <br>Physics and Astronomy Department, Michigan State University,<br>East Lansing, Michigan, 48824, US.<br>Email: <a href="mailto:dodat@msu.edu" target="_blank">dodat@msu.edu</a><br>
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