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<DIV> </DIV><SPAN ><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体> I use wien2k<SPAN style="mso-spacerun: yes"> </SPAN>to<SPAN style="mso-spacerun: yes"> </SPAN>calculate<SPAN style="mso-spacerun: yes"> </SPAN>titanium<SPAN style="mso-spacerun: yes"> </SPAN>hydride<SPAN style="mso-spacerun: yes"> </SPAN>which is<SPAN style="mso-spacerun: yes"> </SPAN>face-centered<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>cubic structure and its space group is Fm<?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:chmetcnv w:st="on" TCSC="0" NumberType="1" Negative="False" HasSpace="False" SourceValue="3" UnitName="m">3m</st1:chmetcnv>(No. 225) ,In operating<SPAN style="mso-spacerun: yes"> </SPAN>we found<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>that the curves based on the points <SPAN style="mso-spacerun: yes"> </SPAN>optimized is not normal, the points <SPAN style="mso-spacerun: yes"> </SPAN>matched<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>with the lowest total Energy is uncertain ,which is swing around the total energy. In other<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>hydride calculating, we found the similar problems. Could you help me? I<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><FONT size=3><FONT face=宋体>expect <SPAN style="mso-spacerun: yes"> </SPAN>a reply! Thank you very much!<o:p></o:p></FONT></FONT></SPAN></PRE><PRE><SPAN lang=EN-US><o:p><FONT face=宋体 size=3> </FONT></o:p></SPAN></PRE></SPAN><br><!-- footer --><br><br><br><br><br><div style="border-bottom:1px solid #999"></div><br>
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