<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">dodat@msu.edu</a><br>
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